Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=73807
bylaska@archive.emsl.pnl.gov:chemdb2/71/75/tifany-155875.out00-443240-2022-5-8-16:50:21
argument 1 = /people/bylaska/Work/SNWC/tifany-155875-perm/tifany-155875.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-155875-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-155875-perm
######################### START NWCHEM INPUT DECK - NWJOB 763744 ########################
#
# queue_nwchem_JobId: 627802f955a9fcb1856c123f
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-155875.nw
#nwchem_output tifany-155875.out00
#nwchem_done tifany-155875.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-155875-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 155875 ########################
#
# NWChemJobId: 6277fc05f432502a9dc9415e
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun May 8 10:20:43 2022
# - adding tag osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles to input deck.
#
# - pubchem_synonyms = ['2,4,6-TRINITROTOLUENE', 'Trinitrotoluene', 'Trotyl', '2-Methyl-1,3,5-trinitrobenzene', '118-96-7', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', 'Tritol', 'sym-Trinitrotoluol', 'trinitrotoluol', 'Trojnitrotoluen', 'Gradetol'
#
# - queue_number = 155875
# - mformula = C7H5N3O6
# - name = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - smiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - csmiles = O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C
# - InChI = InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
# - InChIKey = SPSSULHKWOKEEL-UHFFFAOYSA-N
# - pubchem_cid = 8376
# - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
# - pubchem_iupac = 2-methyl-1,3,5-trinitrobenzene
# - pubchem_synonym0 = 2,4,6-TRINITROTOLUENE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO-SMD:ethanol
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - 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 ___________/ O
# |
# |
# |
# | | | | |
# | | | | |
# | | | | |
# | | | | |
# |
# |
# N __ N
# __ \_ _/ \_ _/ _
# ___/ _ \_ __/ __ \_ _/ \___
# _/ \_ __/ __/ \__ _/ \_
# __/ \_ _/ __/ \_ _/ \_
# O _/ _/ \__ \ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \__ _
# _/ \_ \__ _/ \_
# __/ \__ \_ _/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
# N
# _/
# _/ _/ \_
# / _/ \_ \_
# / \_ \
# O \ O
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1"
#
#vtag= osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles
echo
start dft-b3lyp-155875
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
H 1.077632 -0.037825 2.326395
C 0.563927 -0.021625 1.378844
C -0.815583 0.028878 1.320545
C -1.483467 0.081713 0.112252
H -2.558984 0.145311 0.076604
C -0.733353 0.051938 -1.050914
C 0.668428 -0.006411 -1.081003
C 1.267846 -0.048959 0.187190
C 1.461240 0.060628 -2.357043
H 1.649117 -0.941083 -2.741427
H 0.921260 0.609317 -3.122201
H 2.423879 0.534304 -2.192493
N 2.740342 -0.138027 0.320935
O 3.255437 0.519346 1.212408
O 3.330021 -0.881285 -0.449135
N -1.512590 0.076399 -2.310359
O -2.489342 0.809317 -2.342203
O -1.140686 -0.656210 -3.214876
N -1.592610 0.037625 2.577367
O -0.962306 -0.008791 3.622899
O -2.809542 0.090464 2.480906
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
cosmo
do_cosmo_smd .true.
solvent ethanol
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-155875.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-155875.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 155875 ########################
# queue_name: nwchem :queue_name
# label:tifany-155875.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-155875 :label
#
#submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/OneDrive - PNNL/Projects-OneDrive/Tratnyek/ForTifany/tifany-155875:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 763744 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
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 = node266.local
program = /scratch/nwchem
date = Sun May 8 11:19:57 2022
compiled = Mon_Jun_22_12:12:06_2020
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-1792-gb3f97f67f
ga revision = 5.7.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-155875-perm/tifany-155875.nw
prefix = dft-b3lyp-155875.
data base = /people/bylaska/Work/SNWC/tifany-155875-perm/dft-b3lyp-155875.db
status = startup
nproc = 48
time left = -1s
Memory information
------------------
heap = 62259200 doubles = 475.0 Mbytes
stack = 62259197 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036797 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /people/bylaska/Work/SNWC/tifany-155875-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-155875-perm
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.07796
2 Stretch 2 3 1.38166
3 Stretch 2 8 1.38430
4 Stretch 3 4 1.38161
5 Stretch 3 19 1.47765
6 Stretch 4 5 1.07799
7 Stretch 4 6 1.38438
8 Stretch 6 7 1.40332
9 Stretch 6 16 1.48122
10 Stretch 7 8 1.40336
11 Stretch 7 9 1.50377
12 Stretch 8 13 1.48124
13 Stretch 9 10 1.08925
14 Stretch 9 11 1.08541
15 Stretch 9 12 1.08541
16 Stretch 13 14 1.22155
17 Stretch 13 15 1.22195
18 Stretch 16 17 1.22157
19 Stretch 16 18 1.22196
20 Stretch 19 20 1.22171
21 Stretch 19 21 1.22189
22 Bend 1 2 3 120.89370
23 Bend 1 2 8 120.93505
24 Bend 2 3 4 121.39649
25 Bend 2 3 19 119.29857
26 Bend 2 8 7 124.06450
27 Bend 2 8 13 115.40162
28 Bend 3 2 8 118.17119
29 Bend 3 4 5 120.89603
30 Bend 3 4 6 118.16771
31 Bend 3 19 20 117.15355
32 Bend 3 19 21 117.18264
33 Bend 4 3 19 119.30306
34 Bend 4 6 7 124.06663
35 Bend 4 6 16 115.40421
36 Bend 5 4 6 120.93624
37 Bend 6 7 8 114.11357
38 Bend 6 7 9 122.88672
39 Bend 6 16 17 116.91830
40 Bend 6 16 18 117.34697
41 Bend 7 6 16 120.52789
42 Bend 7 8 13 120.53257
43 Bend 7 9 10 110.44966
44 Bend 7 9 11 111.00470
45 Bend 7 9 12 111.00160
46 Bend 8 7 9 122.88746
47 Bend 8 13 14 116.91832
48 Bend 8 13 15 117.34819
49 Bend 10 9 11 107.57340
50 Bend 10 9 12 107.56901
51 Bend 11 9 12 109.11608
52 Bend 14 13 15 125.71498
53 Bend 17 16 18 125.71621
54 Bend 20 19 21 125.66380
55 Torsion 1 2 3 4 178.46044
56 Torsion 1 2 3 19 -1.03667
57 Torsion 1 2 8 7 -178.81881
58 Torsion 1 2 8 13 1.59669
59 Torsion 2 3 4 5 -178.48618
60 Torsion 2 3 4 6 1.45671
61 Torsion 2 3 19 20 -0.40962
62 Torsion 2 3 19 21 179.59968
63 Torsion 2 8 7 6 -0.70856
64 Torsion 2 8 7 9 175.53801
65 Torsion 2 8 13 14 -39.82044
66 Torsion 2 8 13 15 138.70518
67 Torsion 3 2 8 7 1.09320
68 Torsion 3 2 8 13 -178.49130
69 Torsion 3 4 6 7 -1.10414
70 Torsion 3 4 6 16 178.48571
71 Torsion 4 3 2 8 -1.45161
72 Torsion 4 3 19 20 -179.91737
73 Torsion 4 3 19 21 0.09193
74 Torsion 4 6 7 8 0.71418
75 Torsion 4 6 7 9 -175.53242
76 Torsion 4 6 16 17 39.83695
77 Torsion 4 6 16 18 -138.68811
78 Torsion 5 4 3 19 1.01091
79 Torsion 5 4 6 7 178.83872
80 Torsion 5 4 6 16 -1.57143
81 Torsion 6 4 3 19 -179.04620
82 Torsion 6 7 8 13 178.85570
83 Torsion 6 7 9 10 -92.06770
84 Torsion 6 7 9 11 27.16401
85 Torsion 6 7 9 12 148.70807
86 Torsion 7 6 16 17 -140.55748
87 Torsion 7 6 16 18 40.91746
88 Torsion 7 8 13 14 140.57917
89 Torsion 7 8 13 15 -40.89522
90 Torsion 8 2 3 19 179.05128
91 Torsion 8 7 6 16 -178.85571
92 Torsion 8 7 9 10 92.01251
93 Torsion 8 7 9 11 -148.75578
94 Torsion 8 7 9 12 -27.21172
95 Torsion 9 7 6 16 4.89769
96 Torsion 9 7 8 13 -4.89773
XYZ format geometry
-------------------
21
geometry
H 1.07761664 -0.03783968 2.32638037
C 0.56391164 -0.02163968 1.37882937
C -0.81559836 0.02886332 1.32053037
C -1.48348236 0.08169832 0.11223737
H -2.55899936 0.14529632 0.07658937
C -0.73336836 0.05192332 -1.05092863
C 0.66841264 -0.00642568 -1.08101763
C 1.26783064 -0.04897368 0.18717537
C 1.46122464 0.06061332 -2.35705763
H 1.64910164 -0.94109768 -2.74144163
H 0.92124464 0.60930232 -3.12221563
H 2.42386364 0.53428932 -2.19250763
N 2.74032664 -0.13804168 0.32092037
O 3.25542164 0.51933132 1.21239337
O 3.33000564 -0.88129968 -0.44914963
N -1.51260536 0.07638432 -2.31037363
O -2.48935736 0.80930232 -2.34221763
O -1.14070136 -0.65622468 -3.21489063
N -1.59262536 0.03761032 2.57735237
O -0.96232136 -0.00880568 3.62288437
O -2.80955736 0.09044932 2.48089137
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.03706 | 1.07796
3 C | 2 C | 2.61097 | 1.38166
4 C | 3 C | 2.61085 | 1.38161
5 H | 4 C | 2.03710 | 1.07799
6 C | 4 C | 2.61610 | 1.38438
7 C | 6 C | 2.65189 | 1.40332
8 C | 2 C | 2.61595 | 1.38430
8 C | 7 C | 2.65197 | 1.40336
9 C | 7 C | 2.84171 | 1.50377
10 H | 9 C | 2.05839 | 1.08925
11 H | 9 C | 2.05112 | 1.08541
12 H | 9 C | 2.05113 | 1.08541
13 N | 8 C | 2.79913 | 1.48124
14 O | 13 N | 2.30840 | 1.22155
15 O | 13 N | 2.30915 | 1.22195
16 N | 6 C | 2.79910 | 1.48122
17 O | 16 N | 2.30843 | 1.22157
18 O | 16 N | 2.30916 | 1.22196
19 N | 3 C | 2.79235 | 1.47765
20 O | 19 N | 2.30870 | 1.22171
21 O | 19 N | 2.30904 | 1.22189
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.89
1 H | 2 C | 8 C | 120.94
3 C | 2 C | 8 C | 118.17
2 C | 3 C | 4 C | 121.40
2 C | 3 C | 19 N | 119.30
4 C | 3 C | 19 N | 119.30
3 C | 4 C | 5 H | 120.90
3 C | 4 C | 6 C | 118.17
5 H | 4 C | 6 C | 120.94
4 C | 6 C | 7 C | 124.07
4 C | 6 C | 16 N | 115.40
7 C | 6 C | 16 N | 120.53
6 C | 7 C | 8 C | 114.11
6 C | 7 C | 9 C | 122.89
8 C | 7 C | 9 C | 122.89
2 C | 8 C | 7 C | 124.06
2 C | 8 C | 13 N | 115.40
7 C | 8 C | 13 N | 120.53
7 C | 9 C | 10 H | 110.45
7 C | 9 C | 11 H | 111.00
7 C | 9 C | 12 H | 111.00
10 H | 9 C | 11 H | 107.57
10 H | 9 C | 12 H | 107.57
11 H | 9 C | 12 H | 109.12
8 C | 13 N | 14 O | 116.92
8 C | 13 N | 15 O | 117.35
14 O | 13 N | 15 O | 125.71
6 C | 16 N | 17 O | 116.92
6 C | 16 N | 18 O | 117.35
17 O | 16 N | 18 O | 125.72
3 C | 19 N | 20 O | 117.15
3 C | 19 N | 21 O | 117.18
20 O | 19 N | 21 O | 125.66
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
no constraints, skipping 0.000000000000000E+000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
56 57 58 59 60
61 62 63 64 65
66 67 68 69 70
71 72 73 74 75
76 77 78 79 80
81 82 83 84 85
86 87 88 89 90
91 92 93 94 95
96
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07761664 -0.03783968 2.32638037
2 C 6.0000 0.56391164 -0.02163968 1.37882937
3 C 6.0000 -0.81559836 0.02886332 1.32053037
4 C 6.0000 -1.48348236 0.08169832 0.11223737
5 H 1.0000 -2.55899936 0.14529632 0.07658937
6 C 6.0000 -0.73336836 0.05192332 -1.05092863
7 C 6.0000 0.66841264 -0.00642568 -1.08101763
8 C 6.0000 1.26783064 -0.04897368 0.18717537
9 C 6.0000 1.46122464 0.06061332 -2.35705763
10 H 1.0000 1.64910164 -0.94109768 -2.74144163
11 H 1.0000 0.92124464 0.60930232 -3.12221563
12 H 1.0000 2.42386364 0.53428932 -2.19250763
13 N 7.0000 2.74032664 -0.13804168 0.32092037
14 O 8.0000 3.25542164 0.51933132 1.21239337
15 O 8.0000 3.33000564 -0.88129968 -0.44914963
16 N 7.0000 -1.51260536 0.07638432 -2.31037363
17 O 8.0000 -2.48935736 0.80930232 -2.34221763
18 O 8.0000 -1.14070136 -0.65622468 -3.21489063
19 N 7.0000 -1.59262536 0.03761032 2.57735237
20 O 8.0000 -0.96232136 -0.00880568 3.62288437
21 O 8.0000 -2.80955736 0.09044932 2.48089137
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6157972166
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb 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
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09303E-07
Largest S eigenvalue : 4.58347E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -877.77353429
Non-variational initial energy
------------------------------
Total energy = -886.646811
1-e energy = -3389.213027
2-e energy = 1401.950418
HOMO = -0.293646
LUMO = -0.088449
Time after variat. SCF: 13.2
Time prior to 1st pass: 13.2
Grid integrated density: 115.919724900872
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247424
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -883.4483664653 -1.98D+03 3.69D+01 1.25D+01 24.1
Grid integrated density: 116.000284466412
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -869.7996932143 1.36D+01 3.50D-02 1.37D+03 37.8
Grid integrated density: 116.000284444609
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -870.0932440829 -2.94D-01 1.04D-01 1.34D+03 51.5
Grid integrated density: 116.000284850652
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -870.5576111164 -4.64D-01 1.54D-01 1.40D+03 64.4
Grid integrated density: 116.000285212312
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -871.5805622439 -1.02D+00 3.04D-02 1.29D+03 78.3
Grid integrated density: 116.000285621335
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -872.3879776466 -8.07D-01 9.03D-03 1.26D+03 91.9
Grid integrated density: 116.000286145410
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -872.5497382047 -1.62D-01 2.43D-03 1.27D+03 105.2
Grid integrated density: 116.000286137622
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -872.6023011666 -5.26D-02 5.11D-03 1.27D+03 119.0
Grid integrated density: 116.000285945062
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -872.6432823566 -4.10D-02 4.54D-03 1.27D+03 132.8
Grid integrated density: 116.000283954990
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -872.6340053884 9.28D-03 3.70D+01 1.28D+03 146.6
d= 0,ls=0.5,diis 11 -885.0081002078 -1.24D+01 4.70D-03 3.94D+00 157.5
d= 0,ls=0.5,diis 12 -885.1312452521 -1.23D-01 1.89D-03 2.73D+00 168.6
d= 0,ls=0.5,diis 13 -885.3156619912 -1.84D-01 6.05D-04 2.67D-01 179.7
d= 0,ls=0.5,diis 14 -885.3385969036 -2.29D-02 2.83D-04 2.42D-02 190.6
d= 0,ls=0.5,diis 15 -885.3414455528 -2.85D-03 1.09D-04 1.91D-03 201.7
d= 0,ls=0.5,diis 16 -885.3418180865 -3.73D-04 5.65D-05 3.53D-04 212.6
d= 0,ls=0.5,diis 17 -885.3419094933 -9.14D-05 3.95D-05 7.60D-05 223.7
d= 0,ls=0.5,diis 18 -885.3419382511 -2.88D-05 2.70D-05 3.01D-05 234.8
d= 0,ls=0.5,diis 19 -885.3419494462 -1.12D-05 1.52D-05 1.73D-05 245.9
d= 0,ls=0.5,diis 20 -885.3419546103 -5.16D-06 8.40D-06 8.52D-06 257.1
d= 0,ls=0.5,diis 21 -885.3419569378 -2.33D-06 4.66D-06 3.68D-06 268.0
d= 0,ls=0.5,diis 22 -885.3419579563 -1.02D-06 2.70D-06 1.77D-06 278.8
d= 0,ls=0.5,diis 23 -885.3419583943 -4.38D-07 1.63D-06 1.08D-06 289.9
Total DFT energy = -885.341958617172
One electron energy = -3391.745715619732
Coulomb energy = 1517.735443982149
Exchange-Corr. energy = -111.947484196231
Nuclear repulsion energy = 1100.615797216643
Numeric. integr. density = 116.000046434980
Total iterative time = 287.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552471 18 O s 400 0.463079 18 O s
412 -0.052264 18 O s 408 0.044073 18 O s
354 0.030686 16 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552465 15 O s 313 0.463075 15 O s
325 -0.052203 15 O s 321 0.044077 15 O s
267 0.030653 13 N s
Vector 3 Occ=2.000000D+00 E=-1.920619D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552468 17 O s 371 0.463121 17 O s
383 -0.049287 17 O s 379 0.043007 17 O s
354 0.031164 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920619D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552463 14 O s 284 0.463116 14 O s
296 -0.049167 14 O s 292 0.042996 14 O s
267 0.031232 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -9.8D-01, -8.1D-03, 3.6D+00, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.550738 20 O s 458 0.461607 20 O s
470 -0.058898 20 O s 486 -0.046462 21 O s
466 0.045303 20 O s 487 -0.038877 21 O s
441 0.035500 19 N s 442 0.026160 19 N px
Vector 6 Occ=2.000000D+00 E=-1.920196D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 4.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.550736 21 O s 487 0.461617 21 O s
499 -0.056096 21 O s 457 0.046440 20 O s
495 0.044529 21 O s 441 0.042051 19 N s
458 0.038992 20 O s 442 -0.027609 19 N px
Vector 7 Occ=2.000000D+00 E=-1.459913D+01
MO Center= 2.3D+00, -1.2D-01, 5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.530225 13 N s 255 0.433834 13 N s
341 0.177906 16 N s 342 0.145541 16 N s
263 0.047729 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459913D+01
MO Center= -1.1D+00, 5.5D-02, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.530223 16 N s 342 0.433849 16 N s
254 -0.177899 13 N s 255 -0.145587 13 N s
350 0.047712 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459737D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052370 19 N s 208 -0.025463 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029922D+01
MO Center= -5.5D-01, 4.3D-02, -9.4D-01, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.538554 6 C s 109 0.431122 6 C s
166 -0.171431 8 C s 167 -0.137179 8 C s
117 0.057305 6 C s 113 0.031199 6 C s
354 -0.029875 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029922D+01
MO Center= 1.1D+00, -4.0D-02, 7.3D-02, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.538474 8 C s 167 0.431095 8 C s
108 0.171178 6 C s 109 0.137097 6 C s
175 0.058536 8 C s 171 0.031186 8 C s
267 -0.030448 13 N s 208 -0.028188 9 C s
Vector 12 Occ=2.000000D+00 E=-1.029465D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072960 3 C s 441 -0.038238 19 N s
45 0.031593 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028664D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452422 7 C s
142 0.042028 7 C s 146 0.030405 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026532D+01
MO Center= -1.4D+00, 7.5D-02, 1.9D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.547126 4 C s 70 0.438118 4 C s
11 -0.141527 2 C s 12 -0.113303 2 C s
74 0.041186 4 C s 78 0.026113 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026529D+01
MO Center= 4.4D-01, -1.5D-02, 1.3D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.547110 2 C s 12 0.438120 2 C s
69 0.141464 4 C s 70 0.113309 4 C s
16 0.045319 2 C s 117 0.027751 6 C s
Vector 16 Occ=2.000000D+00 E=-1.021760D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069695 9 C s 208 0.059551 9 C s
146 -0.041655 7 C s 200 0.032937 9 C s
150 -0.028272 7 C s 53 -0.025564 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278504D+00
MO Center= 8.0D-01, -4.9D-02, -1.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.285288 13 N s 346 0.270423 16 N s
288 0.192987 14 O s 317 0.193859 15 O s
375 0.182820 17 O s 404 0.183680 18 O s
263 0.117619 13 N s 292 0.110463 14 O s
321 0.110356 15 O s 350 0.110815 16 N s
Vector 18 Occ=2.000000D+00 E=-1.278361D+00
MO Center= 5.5D-01, -3.6D-02, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 -0.282559 16 N s 259 0.267541 13 N s
375 -0.193072 17 O s 404 -0.193573 18 O s
288 0.182923 14 O s 317 0.183364 15 O s
350 -0.129120 16 N s 263 0.122941 13 N s
379 -0.112717 17 O s 408 -0.111636 18 O s
Vector 19 Occ=2.000000D+00 E=-1.274729D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392339 19 N s 462 0.265508 20 O s
491 0.265103 21 O s 437 0.155964 19 N s
466 0.154424 20 O s 495 0.154154 21 O s
429 -0.140686 19 N s 441 0.105487 19 N s
208 -0.102503 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106159D+00
MO Center= 7.7D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256655 14 O s 317 -0.256288 15 O s
375 0.248282 17 O s 404 -0.247881 18 O s
321 -0.175374 15 O s 292 0.173594 14 O s
408 -0.169655 18 O s 379 0.167929 17 O s
262 0.117208 13 N pz 348 0.099417 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106055D+00
MO Center= 6.1D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.256392 17 O s 404 0.257019 18 O s
288 0.247992 14 O s 317 -0.248644 15 O s
408 0.174746 18 O s 379 -0.173379 17 O s
321 -0.169019 15 O s 292 0.167705 14 O s
262 0.113268 13 N pz 348 -0.102757 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102576D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353575 20 O s 491 -0.353888 21 O s
466 0.261334 20 O s 495 -0.261526 21 O s
434 0.181696 19 N px 430 0.128285 19 N px
458 -0.121019 20 O s 487 0.121126 21 O s
436 0.112302 19 N pz 492 -0.087102 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687578D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215085 6 C s 171 0.215078 8 C s
45 0.205259 3 C s 142 0.201423 7 C s
16 0.187954 2 C s 74 0.187959 4 C s
146 0.087175 7 C s 20 0.081640 2 C s
78 0.081645 4 C s 109 -0.079405 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870233D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294891 3 C s 142 -0.217163 7 C s
441 -0.154485 19 N s 113 -0.123667 6 C s
171 -0.123666 8 C s 200 -0.116868 9 C s
16 0.116196 2 C s 74 0.116250 4 C s
436 -0.111139 19 N pz 41 -0.109722 3 C s
Vector 25 Occ=2.000000D+00 E=-8.823880D-01
MO Center= 2.2D-01, 9.1D-05, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258532 6 C s 171 -0.258542 8 C s
16 -0.164439 2 C s 74 0.164415 4 C s
267 0.158563 13 N s 354 -0.158543 16 N s
260 0.122141 13 N px 349 0.104388 16 N pz
288 0.102166 14 O s 375 -0.102163 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027538D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220816 7 C s
208 0.215624 9 C s 204 0.125905 9 C s
433 0.110584 19 N s 196 -0.106535 9 C s
153 0.104061 7 C pz 53 -0.103162 3 C s
150 -0.102438 7 C s 16 -0.094518 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706129D-01
MO Center= -2.1D-01, -9.8D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189898 19 N s 259 0.167492 13 N s
346 0.167528 16 N s 462 -0.126767 20 O s
491 -0.126719 21 O s 260 -0.120643 13 N px
208 0.118860 9 C s 436 -0.117105 19 N pz
317 -0.113276 15 O s 404 -0.113304 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593825D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279827 2 C s 74 -0.279811 4 C s
259 -0.146369 13 N s 346 0.146300 16 N s
46 0.111451 3 C px 116 -0.108064 6 C pz
317 0.107858 15 O s 404 -0.107810 18 O s
321 0.105877 15 O s 408 -0.105832 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166716D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303614 9 C s 142 -0.189818 7 C s
433 -0.153235 19 N s 16 0.123396 2 C s
74 0.123381 4 C s 145 -0.108011 7 C pz
196 -0.107931 9 C s 114 -0.101991 6 C px
462 0.094997 20 O s 491 0.094970 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407743D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209234 13 N s 346 -0.209033 16 N s
292 -0.181577 14 O s 379 0.181453 17 O s
288 -0.173165 14 O s 375 0.173036 17 O s
113 0.168213 6 C s 171 -0.168339 8 C s
321 -0.146034 15 O s 317 -0.145168 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366755D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197645 19 N s 45 0.186712 3 C s
208 0.175159 9 C s 466 0.152440 20 O s
495 0.152323 21 O s 321 -0.150440 15 O s
408 -0.150663 18 O s 259 0.148724 13 N s
346 0.149065 16 N s 462 0.148542 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102791D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354079 9 C s 153 0.227988 7 C pz
466 0.191024 20 O s 495 0.190855 21 O s
53 -0.184382 3 C s 433 -0.175552 19 N s
462 0.174113 20 O s 491 0.174017 21 O s
150 -0.169557 7 C s 151 -0.141637 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020155D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121605 13 N pz 349 -0.108346 16 N pz
442 0.108268 19 N px 261 -0.107545 13 N py
348 0.106409 16 N py 46 -0.104739 3 C px
174 0.105257 8 C pz 77 0.103384 4 C pz
114 0.100700 6 C px 319 -0.098457 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869588D-01
MO Center= 2.2D-01, -3.9D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256285 9 C s 150 -0.145275 7 C s
347 0.144858 16 N px 261 0.136805 13 N py
348 0.125738 16 N py 53 -0.114235 3 C s
262 -0.113720 13 N pz 320 -0.111828 15 O pz
290 0.110658 14 O py 377 0.109565 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795457D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325093 19 N py 431 0.212996 19 N py
439 0.204962 19 N py 493 0.172770 21 O py
464 0.171337 20 O py 497 0.125893 21 O py
468 0.124947 20 O py 489 0.115839 21 O py
460 0.114851 20 O py 47 0.088290 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772725D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157368 13 N px 267 0.131902 13 N s
354 -0.131296 16 N s 349 0.129319 16 N pz
113 -0.126955 6 C s 171 0.127168 8 C s
172 -0.122932 8 C px 116 -0.114113 6 C pz
19 -0.111219 2 C pz 256 0.104750 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694900D-01
MO Center= 1.6D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.382111 9 C s 153 0.219745 7 C pz
150 -0.193692 7 C s 53 -0.190040 3 C s
348 0.156604 16 N py 261 0.151841 13 N py
151 -0.139132 7 C px 292 -0.135983 14 O s
379 -0.135869 17 O s 45 -0.129129 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654777D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182181 13 N py 348 -0.182470 16 N py
321 0.153645 15 O s 408 -0.153849 18 O s
292 -0.140130 14 O s 379 0.140440 17 O s
376 -0.135167 17 O px 407 0.130270 18 O pz
317 0.126001 15 O s 404 -0.126165 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556704D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166156 15 O s 408 0.166095 18 O s
262 0.152237 13 N pz 317 0.129580 15 O s
404 0.129517 18 O s 292 -0.127340 14 O s
379 -0.127288 17 O s 349 0.116721 16 N pz
319 -0.116074 15 O py 406 -0.113230 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523340D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223724 20 O s 495 -0.223978 21 O s
492 0.189570 21 O px 434 -0.187483 19 N px
465 0.179001 20 O pz 462 0.170523 20 O s
491 -0.170733 21 O s 488 0.133988 21 O px
461 0.125984 20 O pz 430 -0.121966 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381629D-01
MO Center= 1.0D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166113 7 C s 19 0.126960 2 C pz
203 0.116582 9 C pz 436 0.108159 19 N pz
75 -0.102116 4 C px 113 -0.100571 6 C s
171 -0.100594 8 C s 15 0.091527 2 C pz
23 0.087966 2 C pz 145 -0.086285 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278116D-01
MO Center= 4.1D-02, 3.3D-02, -6.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133709 8 C pz 262 -0.132156 13 N pz
77 0.118897 4 C pz 347 -0.117118 16 N px
114 0.115217 6 C px 143 -0.115608 7 C px
377 -0.102249 17 O py 466 -0.101307 20 O s
495 0.101506 21 O s 290 0.098666 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805020D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207716 9 C py 144 0.165615 7 C py
225 -0.153989 10 H s 198 0.146621 9 C py
206 0.141029 9 C py 224 -0.115712 10 H s
115 0.107749 6 C py 140 0.106832 7 C py
173 0.107003 8 C py 153 0.094769 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711469D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176417 4 C px 17 0.159981 2 C px
46 -0.157549 3 C px 2 0.127382 1 H s
99 -0.127359 5 H s 71 0.124446 4 C px
19 0.117666 2 C pz 13 0.114385 2 C px
42 -0.110071 3 C px 1 0.106698 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507322D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222474 9 C s 145 0.215452 7 C pz
203 -0.190545 9 C pz 141 0.145337 7 C pz
143 -0.133439 7 C px 199 -0.132893 9 C pz
174 -0.129305 8 C pz 149 0.123918 7 C pz
201 0.120209 9 C px 19 0.117646 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377612D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206489 9 C px 235 -0.179584 11 H s
245 0.179304 12 H s 197 0.149063 9 C px
205 0.134119 9 C px 203 0.127706 9 C pz
234 -0.127831 11 H s 244 0.127641 12 H s
174 0.092235 8 C pz 199 0.092193 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360079D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180142 9 C py 225 -0.161720 10 H s
47 -0.157592 3 C py 18 -0.141639 2 C py
76 -0.141597 4 C py 198 0.129883 9 C py
206 0.114011 9 C py 224 -0.113965 10 H s
51 -0.107149 3 C py 173 -0.106466 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660290D-01
MO Center= 4.2D-02, 1.1D-01, -7.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172849 17 O pz 382 0.158307 17 O pz
173 -0.149202 8 C py 115 0.147029 6 C py
289 0.137684 14 O px 293 0.129733 14 O px
18 -0.128648 2 C py 76 0.126910 4 C py
119 0.121032 6 C py 177 -0.120363 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650358D-01
MO Center= -9.8D-03, -3.1D-02, 3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169615 14 O px 378 -0.159599 17 O pz
318 0.158735 15 O px 293 0.150734 14 O px
382 -0.145764 17 O pz 494 0.146417 21 O pz
322 0.141185 15 O px 498 0.135630 21 O pz
405 -0.131783 18 O px 409 -0.123839 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263754 9 C s 153 0.206221 7 C pz
180 0.188330 8 C px 124 -0.180394 6 C pz
290 0.170682 14 O py 319 -0.168440 15 O py
377 0.164551 17 O py 406 -0.164855 18 O py
323 -0.156628 15 O py 294 0.154716 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569659D-01
MO Center= 5.0D-01, -5.7D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207564 8 C px 124 0.181276 6 C pz
319 -0.165350 15 O py 406 0.164471 18 O py
323 -0.154074 15 O py 290 0.153114 14 O py
410 0.153276 18 O py 377 -0.147225 17 O py
291 -0.139803 14 O pz 294 0.140391 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554623D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285162 20 O py 493 -0.285643 21 O py
468 0.256331 20 O py 497 -0.256778 21 O py
460 0.195838 20 O py 489 -0.196177 21 O py
296 -0.086492 14 O s 383 0.086484 17 O s
452 0.081482 19 N dxy 320 -0.079014 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528295D-01
MO Center= -6.0D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183597 17 O pz 289 0.181086 14 O px
494 -0.175948 21 O pz 293 0.169222 14 O px
382 -0.169434 17 O pz 498 -0.164661 21 O pz
465 -0.150530 20 O pz 208 0.131082 9 C s
469 -0.130218 20 O pz 374 -0.128035 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505327D-01
MO Center= 7.0D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211456 15 O px 322 0.196479 15 O px
405 0.174768 18 O px 409 0.163337 18 O px
289 0.155067 14 O px 314 0.149100 15 O px
407 0.147873 18 O pz 293 0.136186 14 O px
411 0.136757 18 O pz 378 0.134864 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476346D-01
MO Center= 4.3D-02, -2.0D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223766 9 C s 318 0.162143 15 O px
405 -0.155491 18 O px 322 0.154403 15 O px
409 -0.141446 18 O px 47 -0.128374 3 C py
494 -0.119293 21 O pz 56 0.113053 3 C pz
498 -0.112935 21 O pz 314 0.111999 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385714D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315999 21 O pz 463 0.299574 20 O px
498 0.291332 21 O pz 467 0.266366 20 O px
490 0.219213 21 O pz 459 0.209651 20 O px
470 0.166490 20 O s 499 -0.166535 21 O s
442 -0.163201 19 N px 469 -0.115462 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270936D-01
MO Center= 2.9D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196249 7 C py 47 0.186657 3 C py
148 -0.158122 7 C py 51 0.155060 3 C py
140 -0.128456 7 C py 322 0.127462 15 O px
318 0.126457 15 O px 173 -0.124512 8 C py
115 -0.123629 6 C py 43 0.120145 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224879D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164351 17 O pz 289 0.160711 14 O px
293 0.160031 14 O px 382 0.156896 17 O pz
115 -0.148883 6 C py 18 0.147296 2 C py
76 -0.147902 4 C py 173 0.146673 8 C py
151 0.133304 7 C px 22 0.122343 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412644D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289527 9 C s 439 0.241987 19 N py
148 0.231606 7 C py 435 0.216792 19 N py
144 0.198648 7 C py 468 -0.193921 20 O py
497 -0.193750 21 O py 464 -0.176385 20 O py
493 -0.176161 21 O py 51 0.161628 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356411D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202736 4 C py 22 0.200341 2 C py
265 -0.169281 13 N py 18 0.163356 2 C py
76 -0.163232 4 C py 352 0.163777 16 N py
261 -0.145200 13 N py 348 0.140770 16 N py
266 0.139376 13 N pz 323 0.132971 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228788D-01
MO Center= 7.1D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634715 9 C s 150 -0.315757 7 C s
53 -0.290581 3 C s 153 0.289375 7 C pz
439 -0.197764 19 N py 265 -0.192901 13 N py
352 -0.188373 16 N py 151 -0.177096 7 C px
435 -0.172485 19 N py 261 -0.164033 13 N py
Vector 62 Occ=0.000000D+00 E=-6.333920D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306236 8 C py 119 0.301887 6 C py
123 0.288963 6 C py 181 -0.285018 8 C py
84 -0.257710 4 C py 26 0.253035 2 C py
22 0.243808 2 C py 80 -0.240680 4 C py
115 0.212220 6 C py 173 -0.212591 8 C py
Vector 63 Occ=0.000000D+00 E=-4.987378D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497619 7 C py 208 -0.385149 9 C s
123 -0.345396 6 C py 181 -0.346871 8 C py
51 0.327269 3 C py 148 0.301596 7 C py
439 -0.300157 19 N py 227 0.273247 10 H s
55 0.261495 3 C py 435 -0.246244 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271696D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.214059 9 C s 53 -2.111759 3 C s
441 2.064468 19 N s 150 -1.921397 7 C s
27 1.514903 2 C pz 267 1.345259 13 N s
354 1.346295 16 N s 153 1.309119 7 C pz
83 -1.302211 4 C px 4 -1.188940 1 H s
Vector 65 Occ=0.000000D+00 E=-4.100537D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075199 9 C s 150 -2.994697 7 C s
53 -2.480791 3 C s 4 2.044363 1 H s
101 2.046194 5 H s 56 2.022056 3 C pz
83 1.710796 4 C px 27 -1.514277 2 C pz
441 -1.517693 19 N s 54 -1.245282 3 C px
Vector 66 Occ=0.000000D+00 E= 7.093132D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318757 1 H s 101 -3.317647 5 H s
83 -3.132540 4 C px 180 2.547131 8 C px
25 -2.426932 2 C px 27 -2.294257 2 C pz
124 1.908038 6 C pz 122 1.893316 6 C px
151 -1.766292 7 C px 85 -1.144295 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.166338D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.681524 9 C s 267 -2.832949 13 N s
354 -2.832563 16 N s 441 -2.844377 19 N s
121 1.957753 6 C s 179 1.956852 8 C s
237 -1.647001 11 H s 247 -1.646417 12 H s
56 1.368801 3 C pz 122 -1.190853 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938911D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.642579 9 C s 227 -3.898050 10 H s
150 -3.631963 7 C s 53 -3.130459 3 C s
211 2.009427 9 C pz 210 -1.853472 9 C py
237 1.721566 11 H s 247 1.720078 12 H s
153 1.567231 7 C pz 182 1.512514 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097559D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840470 11 H s 247 -3.839715 12 H s
4 2.780285 1 H s 101 -2.778468 5 H s
83 -2.144171 4 C px 209 2.022584 9 C px
27 -1.796901 2 C pz 211 1.252143 9 C pz
25 -1.244415 2 C px 151 -1.063538 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477361D-02
MO Center= 1.7D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.070763 9 C s 150 -4.280482 7 C s
56 -4.088715 3 C pz 53 -3.981795 3 C s
153 3.475540 7 C pz 180 3.456447 8 C px
441 3.453356 19 N s 124 -3.045963 6 C pz
85 2.661653 4 C pz 54 2.546524 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987162D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.432519 9 C s 150 -4.005286 7 C s
53 -3.753108 3 C s 153 3.738893 7 C pz
151 -2.303863 7 C px 227 2.247391 10 H s
85 1.805321 4 C pz 211 1.628974 9 C pz
25 -1.427328 2 C px 441 1.279363 19 N s
Vector 72 Occ=0.000000D+00 E= 5.904906D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.422917 9 C s 153 4.796427 7 C pz
150 -3.954887 7 C s 53 -3.541022 3 C s
4 -3.149567 1 H s 101 -3.163121 5 H s
56 3.108697 3 C pz 211 3.078242 9 C pz
151 -2.978900 7 C px 441 -2.014975 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937213D-02
MO Center= -3.6D-02, -1.1D+00, -3.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.651362 8 C px 122 5.712616 6 C px
124 5.731884 6 C pz 267 -5.629920 13 N s
354 5.632183 16 N s 151 -3.084967 7 C px
237 2.869097 11 H s 247 -2.866541 12 H s
182 2.553811 8 C pz 4 -2.107224 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145258D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.097063 9 C s 150 -11.576914 7 C s
53 -10.683110 3 C s 153 6.809594 7 C pz
441 5.309996 19 N s 211 4.818978 9 C pz
151 -4.347145 7 C px 24 -3.055071 2 C s
82 -3.056364 4 C s 209 -2.909095 9 C px
Vector 75 Occ=0.000000D+00 E= 7.565557D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.029563 8 C px 124 5.044920 6 C pz
267 -4.540772 13 N s 354 4.542022 16 N s
122 3.348655 6 C px 25 -2.242253 2 C px
54 2.194414 3 C px 442 -1.983992 19 N px
85 -1.921934 4 C pz 470 1.684017 20 O s
Vector 76 Occ=0.000000D+00 E= 7.863998D-02
MO Center= 6.3D-03, -6.0D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.237755 9 C s 150 -5.638836 7 C s
153 5.191858 7 C pz 53 -5.058990 3 C s
151 -3.365554 7 C px 152 -3.043051 7 C py
227 2.760971 10 H s 123 2.687460 6 C py
55 2.630762 3 C py 181 2.584041 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306512D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.254200 9 C s 150 -10.726123 7 C s
53 -8.911787 3 C s 153 7.093085 7 C pz
211 4.936500 9 C pz 151 -4.320359 7 C px
209 -3.181113 9 C px 56 3.121475 3 C pz
122 -3.040167 6 C px 182 2.917062 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.040646D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.141603 13 N s 354 -5.136037 16 N s
296 -2.656140 14 O s 383 2.643412 17 O s
180 -2.351672 8 C px 124 -2.060278 6 C pz
54 -2.020527 3 C px 25 1.910720 2 C px
237 1.705759 11 H s 247 -1.694074 12 H s
Vector 79 Occ=0.000000D+00 E= 9.159354D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.510597 9 C s 441 5.399787 19 N s
153 3.943135 7 C pz 4 -3.375155 1 H s
27 3.349597 2 C pz 101 -3.345489 5 H s
227 -3.048654 10 H s 83 -2.999127 4 C px
53 -2.803677 3 C s 121 2.555183 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547890D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954694 4 C px 101 4.013544 5 H s
4 -3.993488 1 H s 27 3.811193 2 C pz
25 3.238859 2 C px 209 -2.232832 9 C px
151 2.092347 7 C px 26 -1.375106 2 C py
122 -1.369078 6 C px 211 -1.374309 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736930D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.011012 9 C s 153 3.059105 7 C pz
325 -2.773186 15 O s 412 -2.778543 18 O s
123 2.690599 6 C py 181 2.614811 8 C py
237 -2.107584 11 H s 247 -2.089085 12 H s
121 1.954944 6 C s 179 1.953794 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027112D-01
MO Center= 8.6D-02, 4.8D-01, -1.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.081963 1 H s 101 -5.079745 5 H s
267 4.615486 13 N s 354 -4.634048 16 N s
83 -4.508124 4 C px 27 -4.402949 2 C pz
180 -4.007113 8 C px 237 -3.689926 11 H s
247 3.698787 12 H s 124 -3.185812 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114297D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287754 9 C s 150 -10.699840 7 C s
53 -10.060940 3 C s 153 7.350448 7 C pz
267 5.562679 13 N s 354 5.557229 16 N s
151 -4.513154 7 C px 85 3.875360 4 C pz
27 3.838681 2 C pz 227 -3.845443 10 H s
Vector 84 Occ=0.000000D+00 E= 1.150981D-01
MO Center= 9.7D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.451175 9 C s 153 11.424098 7 C pz
150 -10.735313 7 C s 53 -10.132398 3 C s
151 -7.067328 7 C px 27 6.382011 2 C pz
211 5.582545 9 C pz 83 -4.774673 4 C px
85 4.789369 4 C pz 209 -3.526462 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166234D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.235861 9 C s 150 -6.099583 7 C s
53 -5.708678 3 C s 441 -3.851851 19 N s
56 3.152733 3 C pz 325 -3.044825 15 O s
412 -3.045859 18 O s 237 -3.003195 11 H s
247 -3.000968 12 H s 55 2.923169 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287870D-01
MO Center= -7.1D-02, 6.4D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.012051 8 C px 124 6.179942 6 C pz
25 -4.644898 2 C px 85 -3.935935 4 C pz
54 3.447601 3 C px 122 3.149139 6 C px
325 -2.512369 15 O s 412 2.517476 18 O s
83 -2.478148 4 C px 237 2.272175 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314878D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.030585 9 C s 150 -7.024165 7 C s
53 -5.895106 3 C s 4 5.170205 1 H s
101 5.146437 5 H s 83 4.193049 4 C px
296 4.109827 14 O s 383 4.096162 17 O s
267 -3.750700 13 N s 227 -3.728592 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347790D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.589232 4 C px 237 -6.086366 11 H s
247 5.969802 12 H s 101 5.786133 5 H s
4 -5.717932 1 H s 27 5.553640 2 C pz
209 -5.296080 9 C px 151 5.181074 7 C px
122 -4.430818 6 C px 153 3.559898 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350282D-01
MO Center= -4.1D-01, 6.8D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.447124 9 C s 441 -16.075858 19 N s
56 10.889914 3 C pz 150 -10.736776 7 C s
53 -9.487418 3 C s 153 7.419746 7 C pz
54 -6.746185 3 C px 182 6.357248 8 C pz
211 5.815474 9 C pz 122 -5.231860 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404309D-01
MO Center= 1.0D+00, -3.4D-01, -1.7D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.289611 9 C s 56 8.177462 3 C pz
124 8.025068 6 C pz 441 -7.796893 19 N s
227 -7.010879 10 H s 180 -6.525924 8 C px
210 -6.464066 9 C py 247 5.316898 12 H s
237 5.284090 11 H s 54 -4.923972 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448640D-01
MO Center= -3.0D-01, 5.3D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.960441 8 C px 267 -7.704834 13 N s
354 7.733902 16 N s 25 -7.411111 2 C px
122 6.952564 6 C px 124 6.415816 6 C pz
83 -6.238765 4 C px 442 -5.699370 19 N px
151 -5.603308 7 C px 54 5.287102 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510143D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.039114 8 C px 25 -5.560201 2 C px
124 5.530560 6 C pz 122 5.189561 6 C px
83 -4.555123 4 C px 442 -4.257390 19 N px
85 -4.102055 4 C pz 54 4.050755 3 C px
267 -3.947056 13 N s 354 3.930311 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534633D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.309408 9 C s 325 -4.436876 15 O s
412 -4.451368 18 O s 55 -3.090097 3 C py
152 -2.973232 7 C py 441 2.902739 19 N s
356 -2.794629 16 N py 269 -2.770186 13 N py
354 2.611128 16 N s 267 2.567169 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581646D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.022652 9 C s 153 13.865884 7 C pz
150 -12.696855 7 C s 53 -12.528900 3 C s
441 9.664944 19 N s 151 -8.653646 7 C px
85 7.700360 4 C pz 56 -6.946925 3 C pz
25 -5.906581 2 C px 27 5.481864 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618181D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.256595 15 O s 412 -7.253498 18 O s
296 -6.283790 14 O s 383 6.261491 17 O s
356 -5.831203 16 N py 269 5.673541 13 N py
270 5.470547 13 N pz 181 -5.120647 8 C py
123 5.015878 6 C py 355 4.091654 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654534D-01
MO Center= 4.3D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.241338 13 N s 354 -10.281510 16 N s
124 -7.567963 6 C pz 180 -7.413848 8 C px
325 -4.142797 15 O s 412 4.143379 18 O s
357 3.078279 16 N pz 237 2.822593 11 H s
209 2.801856 9 C px 247 -2.800045 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664927D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.592481 9 C s 153 22.542580 7 C pz
150 -21.688347 7 C s 53 -20.395912 3 C s
267 -16.825646 13 N s 354 -16.796042 16 N s
151 -14.000302 7 C px 180 12.495988 8 C px
85 11.083119 4 C pz 121 10.769547 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729965D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.682705 7 C py 441 -9.588906 19 N s
123 -9.278029 6 C py 181 -9.241315 8 C py
55 -5.807137 3 C py 26 5.571921 2 C py
84 5.576831 4 C py 210 -5.225899 9 C py
56 4.753240 3 C pz 208 -3.751571 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770620D-01
MO Center= 1.3D-01, -1.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.961137 9 C s 150 -21.717626 7 C s
441 17.026212 19 N s 53 -16.733531 3 C s
211 9.950925 9 C pz 153 9.644508 7 C pz
354 7.106751 16 N s 124 6.814588 6 C pz
182 6.427686 8 C pz 267 6.389575 13 N s
Vector 100 Occ=0.000000D+00 E= 1.777030D-01
MO Center= 8.6D-02, -2.8D-01, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.346566 13 N s 354 11.983613 16 N s
180 11.298012 8 C px 124 9.719536 6 C pz
442 -5.601540 19 N px 122 5.416354 6 C px
470 5.112747 20 O s 499 -4.882460 21 O s
85 -4.613693 4 C pz 25 -4.138196 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863514D-01
MO Center= 6.4D-02, 1.4D-01, -9.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.702124 13 N s 354 14.692854 16 N s
180 13.976529 8 C px 122 11.683303 6 C px
124 9.535570 6 C pz 151 -9.326771 7 C px
182 6.360781 8 C pz 442 5.861506 19 N px
153 -5.670504 7 C pz 470 -5.404990 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891855D-01
MO Center= -1.8D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.608986 9 C s 150 -18.385943 7 C s
53 -17.500464 3 C s 153 15.951937 7 C pz
441 -12.992133 19 N s 56 10.749268 3 C pz
151 -10.185225 7 C px 211 8.055386 9 C pz
152 -6.789844 7 C py 54 -6.562836 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979168D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.252259 9 C s 153 10.715754 7 C pz
441 -10.421383 19 N s 56 9.344460 3 C pz
53 -7.175565 3 C s 151 -6.546064 7 C px
267 6.295833 13 N s 354 6.199794 16 N s
54 -5.770416 3 C px 150 -5.625549 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036423D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.553353 7 C py 354 -8.400971 16 N s
267 -8.315568 13 N s 208 7.997552 9 C s
181 -7.932659 8 C py 123 -7.446953 6 C py
441 7.209511 19 N s 56 -7.162254 3 C pz
180 5.844032 8 C px 124 -5.491643 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138270D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.135942 9 C s 441 -12.442178 19 N s
267 10.432114 13 N s 56 10.037304 3 C pz
354 9.964831 16 N s 150 -9.715792 7 C s
124 9.449634 6 C pz 53 -9.394373 3 C s
180 -8.323993 8 C px 153 7.839919 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148794D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.161637 8 C px 124 14.136510 6 C pz
354 9.689375 16 N s 267 -9.163433 13 N s
122 8.953661 6 C px 85 -8.813273 4 C pz
25 -8.326497 2 C px 151 -6.849016 7 C px
442 -6.064032 19 N px 54 5.955694 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178929D-01
MO Center= 2.2D-01, -7.4D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.432508 8 C px 124 11.215999 6 C pz
122 9.789707 6 C px 151 -9.539179 7 C px
153 -5.953178 7 C pz 27 5.303399 2 C pz
85 -5.227752 4 C pz 355 -5.231382 16 N px
4 -4.284533 1 H s 101 4.290371 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238835D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.808791 9 C s 150 -28.160058 7 C s
53 -26.955044 3 C s 153 25.864764 7 C pz
151 -15.635522 7 C px 211 12.820837 9 C pz
56 9.931824 3 C pz 209 -8.188996 9 C px
152 7.839325 7 C py 441 -7.464502 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373426D-01
MO Center= 1.7D-01, 1.1D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.560876 6 C px 354 7.842050 16 N s
267 -7.490888 13 N s 151 -7.340614 7 C px
182 6.607146 8 C pz 180 5.554944 8 C px
270 -5.015011 13 N pz 153 -4.704639 7 C pz
355 -4.269973 16 N px 383 -4.229420 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389297D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.974879 13 N s 354 5.476418 16 N s
441 5.297277 19 N s 83 -4.767832 4 C px
180 -4.108805 8 C px 27 3.941185 2 C pz
25 3.091691 2 C px 124 3.092683 6 C pz
56 -2.572008 3 C pz 325 -2.512680 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426607D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.465222 9 C s 53 -10.018924 3 C s
150 -9.259904 7 C s 153 8.374214 7 C pz
151 -5.502855 7 C px 211 5.249453 9 C pz
124 4.675781 6 C pz 152 -4.204344 7 C py
56 4.058195 3 C pz 55 -3.783633 3 C py
Vector 112 Occ=0.000000D+00 E= 2.451102D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.847750 13 N s 354 -5.752898 16 N s
151 -4.785968 7 C px 412 3.459426 18 O s
325 -3.396582 15 O s 83 -3.351632 4 C px
356 3.072347 16 N py 4 3.020903 1 H s
123 -2.958551 6 C py 470 2.951408 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484831D-01
MO Center= 3.3D-02, 8.2D-02, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.201270 9 C s 150 -28.222065 7 C s
53 -25.459445 3 C s 153 22.675055 7 C pz
151 -14.172923 7 C px 211 9.379827 9 C pz
85 9.219755 4 C pz 25 -8.846093 2 C px
24 -8.198570 2 C s 82 -8.198594 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564061D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.487085 19 N px 470 -4.364330 20 O s
499 4.383793 21 O s 25 4.246409 2 C px
85 3.810770 4 C pz 444 3.419547 19 N pz
54 -3.221328 3 C px 269 2.331437 13 N py
356 -2.230871 16 N py 56 -2.013688 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618566D-01
MO Center= 9.1D-02, -1.7D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.391793 9 C s 150 -22.015718 7 C s
53 -19.785420 3 C s 153 13.591392 7 C pz
56 10.537970 3 C pz 182 9.234694 8 C pz
151 -8.651711 7 C px 124 8.067275 6 C pz
211 7.820185 9 C pz 54 -6.473374 3 C px
Vector 116 Occ=0.000000D+00 E= 2.713970D-01
MO Center= -4.2D-01, -4.2D-02, 6.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.111651 16 N s 267 7.030775 13 N s
442 -6.736056 19 N px 85 -4.364640 4 C pz
470 4.275010 20 O s 499 -4.266584 21 O s
444 -4.148999 19 N pz 27 3.961644 2 C pz
25 -2.949994 2 C px 357 -2.924719 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738383D-01
MO Center= -8.2D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.946092 13 N s 354 6.893430 16 N s
150 -4.219263 7 C s 325 -3.741733 15 O s
412 -3.734278 18 O s 356 -3.551435 16 N py
355 3.520652 16 N px 269 -3.313424 13 N py
270 -3.318397 13 N pz 117 -3.221723 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829340D-01
MO Center= -4.7D-01, 6.1D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.548899 7 C px 180 -10.469550 8 C px
25 9.571790 2 C px 83 9.338724 4 C px
122 -8.797094 6 C px 153 7.981434 7 C pz
124 -7.574006 6 C pz 85 6.238301 4 C pz
267 -5.908102 13 N s 354 5.826226 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866736D-01
MO Center= -4.3D-03, -5.7D-02, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.220661 2 C px 83 10.052443 4 C px
442 9.838555 19 N px 54 -8.150084 3 C px
499 7.543918 21 O s 470 -6.826571 20 O s
444 6.433579 19 N pz 208 -5.560983 9 C s
101 5.456213 5 H s 85 5.361803 4 C pz
Vector 120 Occ=0.000000D+00 E= 2.867884D-01
MO Center= -1.3D-01, 2.7D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.915995 9 C s 153 16.817244 7 C pz
85 11.423264 4 C pz 27 10.729775 2 C pz
53 -10.739753 3 C s 151 -9.422546 7 C px
150 -8.882246 7 C s 124 -8.236116 6 C pz
121 6.626144 6 C s 179 6.519647 8 C s
Vector 121 Occ=0.000000D+00 E= 2.916961D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.039224 2 C px 54 -7.017702 3 C px
85 6.841013 4 C pz 442 6.789463 19 N px
355 -6.095421 16 N px 151 -5.621817 7 C px
270 -5.167671 13 N pz 209 5.132192 9 C px
56 -4.333314 3 C pz 444 4.185750 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967695D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.733504 7 C pz 443 4.039340 19 N py
151 -3.828960 7 C px 150 -3.372440 7 C s
123 3.253881 6 C py 325 -3.237885 15 O s
181 3.199167 8 C py 412 -3.167024 18 O s
146 3.105139 7 C s 208 -3.065074 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042756D-01
MO Center= 2.0D-02, 1.0D-01, -2.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.682034 9 C s 55 -4.722420 3 C py
146 -4.188479 7 C s 443 4.098679 19 N py
354 -3.986690 16 N s 267 -3.961625 13 N s
441 3.678796 19 N s 53 -3.535071 3 C s
153 2.595044 7 C pz 152 2.501387 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074186D-01
MO Center= 1.7D-01, 4.1D-01, -2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.259395 4 C px 27 5.985019 2 C pz
296 -5.918394 14 O s 383 5.928846 17 O s
123 5.537121 6 C py 181 -5.385005 8 C py
356 -5.304911 16 N py 269 5.124490 13 N py
267 4.755787 13 N s 354 -4.775399 16 N s
Vector 125 Occ=0.000000D+00 E= 3.111621D-01
MO Center= 2.5D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.797215 9 C s 153 10.609552 7 C pz
53 -10.241285 3 C s 150 -8.822087 7 C s
267 -7.321040 13 N s 354 -7.328076 16 N s
151 -6.645923 7 C px 85 6.593932 4 C pz
121 5.756435 6 C s 179 5.750565 8 C s
Vector 126 Occ=0.000000D+00 E= 3.176959D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.331268 8 C px 124 10.047409 6 C pz
122 9.822321 6 C px 151 -7.285358 7 C px
25 -6.070943 2 C px 83 -5.052721 4 C px
54 4.481486 3 C px 85 -4.451573 4 C pz
153 -4.465197 7 C pz 442 -4.448951 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224317D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.823092 7 C pz 208 13.436086 9 C s
151 -10.043973 7 C px 53 -8.788841 3 C s
56 7.617985 3 C pz 55 7.447142 3 C py
150 -6.331149 7 C s 441 5.230110 19 N s
121 5.145288 6 C s 179 5.157396 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246344D-01
MO Center= 1.1D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.019292 2 C pz 83 6.641820 4 C px
122 -6.230679 6 C px 182 -6.063190 8 C pz
151 5.164701 7 C px 209 -4.763051 9 C px
354 -4.391458 16 N s 267 4.219423 13 N s
356 4.090700 16 N py 269 -3.994103 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276709D-01
MO Center= -2.5D-01, -7.0D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.438601 7 C pz 151 -12.780813 7 C px
208 12.280883 9 C s 53 -10.778785 3 C s
85 10.430219 4 C pz 27 9.929588 2 C pz
150 -8.332206 7 C s 124 -8.232010 6 C pz
56 -6.986610 3 C pz 25 -6.637933 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294545D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.764890 9 C s 53 -13.327819 3 C s
150 -12.507143 7 C s 124 11.308874 6 C pz
153 10.616754 7 C pz 180 -9.427647 8 C px
56 8.411678 3 C pz 357 -7.023837 16 N pz
182 6.498712 8 C pz 151 -6.350151 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358243D-01
MO Center= 9.0D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.831785 8 C px 124 12.922171 6 C pz
122 7.114950 6 C px 267 -6.743992 13 N s
354 6.700090 16 N s 85 -6.209192 4 C pz
27 5.390564 2 C pz 442 -4.394212 19 N px
25 -4.372130 2 C px 54 4.376940 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426775D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.758464 7 C pz 210 8.720928 9 C py
151 -8.224114 7 C px 267 -7.467140 13 N s
354 -7.477845 16 N s 227 7.213733 10 H s
152 -6.402691 7 C py 226 6.058769 10 H s
296 5.103270 14 O s 383 5.117833 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463113D-01
MO Center= 5.5D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.182817 6 C pz 180 12.015072 8 C px
85 -10.955711 4 C pz 25 -9.921420 2 C px
442 -9.425750 19 N px 54 7.517732 3 C px
412 -6.480307 18 O s 325 6.444330 15 O s
470 6.452035 20 O s 499 -6.432707 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509966D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.186880 9 C s 153 22.839419 7 C pz
85 20.642024 4 C pz 150 -20.196921 7 C s
53 -18.298609 3 C s 25 -17.037234 2 C px
180 15.659668 8 C px 124 -15.297512 6 C pz
151 -14.517350 7 C px 27 12.279793 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635316D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.232876 9 C s 325 -7.577018 15 O s
412 -7.571087 18 O s 55 -7.141846 3 C py
267 7.047751 13 N s 354 7.061393 16 N s
153 6.199524 7 C pz 146 5.634747 7 C s
180 4.596673 8 C px 124 -4.571854 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676039D-01
MO Center= 1.3D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.827585 7 C px 122 -10.056727 6 C px
267 -9.157041 13 N s 354 9.095503 16 N s
182 -8.723698 8 C pz 153 8.594726 7 C pz
442 8.596338 19 N px 270 8.356606 13 N pz
355 7.276214 16 N px 54 -6.377175 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805012D-01
MO Center= 2.9D-02, 6.6D-02, -4.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.468140 2 C pz 83 6.613114 4 C px
151 4.804032 7 C px 442 -4.655642 19 N px
267 -4.293816 13 N s 354 4.276267 16 N s
182 -4.105140 8 C pz 247 -4.098860 12 H s
237 4.015328 11 H s 4 -3.805152 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828079D-01
MO Center= 8.1D-03, 1.2D-01, 1.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.825006 9 C s 182 11.916314 8 C pz
56 10.692113 3 C pz 124 10.706273 6 C pz
85 -9.820527 4 C pz 27 -9.170280 2 C pz
441 -8.286677 19 N s 153 -8.110078 7 C pz
122 -8.021176 6 C px 54 -6.666588 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908518D-01
MO Center= -8.5D-01, 5.1D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.529792 9 C s 441 -23.018859 19 N s
153 19.640108 7 C pz 53 -14.462472 3 C s
151 -11.969311 7 C px 150 -11.784571 7 C s
470 9.979675 20 O s 499 9.963397 21 O s
56 8.756942 3 C pz 444 -7.137967 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957508D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.339496 13 N s 354 -23.420682 16 N s
180 -13.930081 8 C px 122 -13.490716 6 C px
296 -12.205404 14 O s 383 12.258591 17 O s
151 11.183634 7 C px 325 -9.382801 15 O s
412 9.357545 18 O s 124 -8.871192 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041207D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.415350 9 C s 153 18.407034 7 C pz
441 -16.250868 19 N s 53 -12.138232 3 C s
56 11.912100 3 C pz 151 -11.579979 7 C px
267 -11.369498 13 N s 354 -11.297213 16 N s
121 8.521399 6 C s 179 8.513190 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139849D-01
MO Center= 2.1D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.894385 13 N s 354 21.859971 16 N s
124 14.651699 6 C pz 180 -13.429793 8 C px
441 -11.047325 19 N s 325 -10.839563 15 O s
412 -10.800845 18 O s 153 -8.116069 7 C pz
357 -6.886679 16 N pz 56 6.519974 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205773D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.213083 14 O s 383 8.214092 17 O s
441 8.219059 19 N s 325 -7.986738 15 O s
412 -7.983251 18 O s 146 -6.176721 7 C s
180 -5.420520 8 C px 270 -5.139398 13 N pz
356 -5.059569 16 N py 269 -4.852995 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342532D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 15.336194 8 C px 354 15.375954 16 N s
267 -14.737678 13 N s 124 13.791455 6 C pz
122 7.821974 6 C px 78 -7.244108 4 C s
20 7.172690 2 C s 412 -6.281843 18 O s
325 6.121103 15 O s 151 -5.649606 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368866D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.260466 13 N s 354 17.711193 16 N s
56 13.230313 3 C pz 180 -11.356122 8 C px
296 -9.702425 14 O s 383 -9.516914 17 O s
124 9.083404 6 C pz 25 8.546750 2 C px
54 -8.305517 3 C px 146 -8.342091 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493303D-01
MO Center= -4.3D-01, -5.3D-03, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.197060 9 C s 53 -23.780419 3 C s
150 -23.632067 7 C s 153 22.632142 7 C pz
56 17.188232 3 C pz 441 -15.791641 19 N s
151 -12.275944 7 C px 54 -10.254412 3 C px
78 10.234558 4 C s 117 -9.503624 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495214D-01
MO Center= 5.5D-01, -3.1D-02, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.461567 13 N pz 296 -11.365087 14 O s
151 10.949181 7 C px 383 10.349506 17 O s
180 -9.502728 8 C px 355 9.520741 16 N px
122 -8.246469 6 C px 267 8.159191 13 N s
325 8.091096 15 O s 354 -7.788546 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538716D-01
MO Center= -4.8D-02, 1.7D-01, 7.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.973693 9 C s 150 -28.976706 7 C s
53 -24.977378 3 C s 153 23.348354 7 C pz
441 22.558592 19 N s 151 -14.827026 7 C px
211 10.233218 9 C pz 470 -7.903336 20 O s
499 -7.719473 21 O s 78 -7.431463 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606327D-01
MO Center= 8.6D-03, 1.5D-01, 9.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.677747 8 C px 267 -13.511649 13 N s
354 13.549686 16 N s 124 12.942831 6 C pz
325 12.830089 15 O s 412 -12.785370 18 O s
122 7.599763 6 C px 499 7.434943 21 O s
470 -7.378527 20 O s 357 -6.757412 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759555D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.555414 9 C s 150 -23.238826 7 C s
53 -20.916265 3 C s 153 19.027212 7 C pz
151 -11.884769 7 C px 441 8.359861 19 N s
211 8.303171 9 C pz 204 5.567130 9 C s
85 5.474711 4 C pz 209 -5.139270 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793526D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.410901 9 C s 153 18.399779 7 C pz
53 -17.574230 3 C s 150 -16.397997 7 C s
412 12.520858 18 O s 325 12.456918 15 O s
151 -11.401931 7 C px 56 11.163105 3 C pz
441 -10.545489 19 N s 383 -9.268507 17 O s
Vector 152 Occ=0.000000D+00 E= 4.826894D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -8.210165 17 O s 296 8.160356 14 O s
356 4.732045 16 N py 81 -4.670850 4 C pz
175 -4.681378 8 C s 117 4.652936 6 C s
269 -4.564353 13 N py 470 -4.355054 20 O s
499 4.354610 21 O s 21 -4.320796 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924325D-01
MO Center= -5.5D-01, -4.3D-02, 9.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.840315 9 C s 354 -4.759310 16 N s
267 -4.559266 13 N s 53 -4.261337 3 C s
150 -4.131412 7 C s 153 3.586212 7 C pz
55 -3.349854 3 C py 49 3.114391 3 C s
204 2.979044 9 C s 26 2.866930 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950903D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.514829 14 O s 383 -12.425900 17 O s
325 -9.847287 15 O s 412 9.863820 18 O s
117 -9.363817 6 C s 175 9.331334 8 C s
180 9.357981 8 C px 356 8.148865 16 N py
269 -7.824930 13 N py 270 -7.833379 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017500D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.760259 20 O s 499 22.774560 21 O s
442 20.988490 19 N px 444 12.976292 19 N pz
25 9.575816 2 C px 85 9.347674 4 C pz
54 -6.895763 3 C px 180 -6.791904 8 C px
124 -5.946692 6 C pz 56 -4.270249 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102396D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.835977 9 C s 441 -14.654565 19 N s
53 -10.915861 3 C s 56 10.575620 3 C pz
153 10.584431 7 C pz 49 10.272276 3 C s
150 -9.560422 7 C s 325 -7.124905 15 O s
412 -7.096378 18 O s 267 6.924671 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136650D-01
MO Center= -7.5D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.840547 19 N px 470 -20.889063 20 O s
499 20.847847 21 O s 85 13.689445 4 C pz
25 13.369600 2 C px 444 12.891188 19 N pz
325 -10.689238 15 O s 412 10.738778 18 O s
124 -9.926674 6 C pz 180 -9.790149 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256523D-01
MO Center= -2.0D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.396130 15 O s 412 -6.335571 18 O s
296 -5.392571 14 O s 383 5.321802 17 O s
356 -5.080552 16 N py 269 4.905622 13 N py
270 4.803227 13 N pz 355 4.060484 16 N px
181 -3.832222 8 C py 123 3.749642 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288172D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.104931 9 C s 153 13.835916 7 C pz
53 -10.331816 3 C s 150 -9.761467 7 C s
151 -8.403025 7 C px 412 5.406306 18 O s
325 5.339625 15 O s 383 -4.943585 17 O s
296 -4.893862 14 O s 56 4.630114 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374519D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.087453 13 N s 354 -12.140192 16 N s
180 -10.173737 8 C px 124 -8.436358 6 C pz
122 -6.184253 6 C px 442 4.991614 19 N px
117 4.954970 6 C s 175 -4.943989 8 C s
25 4.668225 2 C px 85 4.539315 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461499D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.931806 19 N s 49 -8.345120 3 C s
124 -5.882841 6 C pz 56 -5.807780 3 C pz
267 -5.366944 13 N s 153 5.068602 7 C pz
354 -5.061059 16 N s 204 -4.939928 9 C s
182 -4.714019 8 C pz 27 4.685589 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677119D-01
MO Center= -2.5D-01, 9.3D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.348793 9 C s 153 14.702665 7 C pz
53 -14.449034 3 C s 150 -14.287887 7 C s
204 9.763827 9 C s 441 9.635574 19 N s
354 9.523219 16 N s 267 9.459205 13 N s
151 -9.170948 7 C px 27 7.462840 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777452D-01
MO Center= -5.7D-02, -6.8D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.411773 19 N s 117 -8.202252 6 C s
175 -7.613044 8 C s 208 5.331442 9 C s
78 4.649420 4 C s 146 4.573208 7 C s
267 4.270262 13 N s 20 4.056674 2 C s
150 -3.921183 7 C s 176 -3.543263 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785151D-01
MO Center= 5.9D-01, 1.6D-01, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.627577 16 N s 267 8.221361 13 N s
151 -6.375937 7 C px 175 6.367837 8 C s
20 -6.004306 2 C s 78 5.594216 4 C s
117 -5.550689 6 C s 25 -5.218531 2 C px
83 -4.032866 4 C px 153 -4.013984 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934827D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259846 9 C s 153 14.230397 7 C pz
204 14.278818 9 C s 53 -11.975607 3 C s
150 -10.145736 7 C s 151 -9.035818 7 C px
146 -8.435639 7 C s 121 7.082787 6 C s
179 7.067902 8 C s 85 6.534718 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961186D-01
MO Center= -5.3D-02, -8.7D-02, 8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725949 13 N s 354 -11.670488 16 N s
117 8.610066 6 C s 175 -8.613352 8 C s
442 -4.752945 19 N px 470 4.183256 20 O s
499 -4.178034 21 O s 27 3.889168 2 C pz
20 3.620484 2 C s 78 -3.629215 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183926D-01
MO Center= 2.0D-02, -1.5D-01, -2.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.826367 3 C s 146 6.789237 7 C s
153 6.388783 7 C pz 117 -6.341489 6 C s
208 6.361186 9 C s 175 -6.260447 8 C s
152 -5.566025 7 C py 441 -5.539044 19 N s
151 -4.135788 7 C px 150 -3.939669 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204679D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.895127 16 N py 383 6.781825 17 O s
296 -6.727209 14 O s 269 6.561198 13 N py
412 -6.308545 18 O s 325 6.145807 15 O s
270 5.356437 13 N pz 83 -4.322508 4 C px
355 4.328538 16 N px 27 -3.465244 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277417D-01
MO Center= 4.7D-01, 1.5D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.874172 19 N s 49 11.571161 3 C s
152 6.234715 7 C py 56 5.440549 3 C pz
208 4.972382 9 C s 210 -4.819313 9 C py
124 4.769437 6 C pz 226 -4.076192 10 H s
123 -4.022522 6 C py 180 -4.030728 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307007D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.191225 4 C px 27 5.489762 2 C pz
20 5.196402 2 C s 78 -5.208061 4 C s
25 5.023817 2 C px 3 -4.107856 1 H s
100 4.101633 5 H s 4 -3.789497 1 H s
101 3.775634 5 H s 54 -3.467223 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436311D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.042750 13 N s 354 -6.887240 16 N s
175 -6.427197 8 C s 83 -6.349301 4 C px
117 6.319018 6 C s 27 -6.172643 2 C pz
180 -5.092958 8 C px 3 4.703795 1 H s
100 -4.674986 5 H s 124 -4.528074 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463799D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.434185 7 C pz 124 -5.218239 6 C pz
354 -5.070305 16 N s 208 -4.898722 9 C s
267 -4.811217 13 N s 151 -4.680760 7 C px
226 4.643773 10 H s 182 -3.903444 8 C pz
180 3.715285 8 C px 117 3.576468 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474171D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.531131 6 C s 175 -6.559106 8 C s
83 -5.303840 4 C px 27 -4.892134 2 C pz
267 4.811487 13 N s 354 -4.771517 16 N s
4 3.577598 1 H s 101 -3.569794 5 H s
180 -3.303907 8 C px 124 -3.084669 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537064D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.050030 9 C s 204 15.543159 9 C s
150 -15.085498 7 C s 53 -13.257696 3 C s
226 -8.881739 10 H s 146 -8.445166 7 C s
182 7.383652 8 C pz 211 6.471194 9 C pz
124 6.245609 6 C pz 122 -5.105878 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692757D-01
MO Center= 3.1D-01, 6.1D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.762726 9 C s 153 12.602030 7 C pz
53 -9.118964 3 C s 150 -8.711582 7 C s
151 -7.785608 7 C px 49 5.594302 3 C s
146 -4.600977 7 C s 85 4.002145 4 C pz
121 3.325322 6 C s 179 3.327071 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818593D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.680084 3 C s 153 -10.095797 7 C pz
267 9.944529 13 N s 354 9.933464 16 N s
146 9.401734 7 C s 441 -8.569567 19 N s
151 6.205265 7 C px 20 -6.001146 2 C s
78 -5.989903 4 C s 263 -4.654189 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887074D-01
MO Center= 4.8D-01, -9.5D-02, -7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.774764 9 C s 150 -11.227834 7 C s
53 -10.724505 3 C s 153 10.160288 7 C pz
441 7.939922 19 N s 350 7.108116 16 N s
263 7.070369 13 N s 267 -6.319031 13 N s
354 -6.324407 16 N s 151 -6.196224 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095224D-01
MO Center= -8.6D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.966926 2 C s 78 -12.008051 4 C s
117 7.359495 6 C s 175 -7.318251 8 C s
470 6.588088 20 O s 499 -6.606937 21 O s
25 -6.257441 2 C px 263 -6.122298 13 N s
350 6.106584 16 N s 442 -5.334483 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161226D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.815336 9 C s 150 -12.677505 7 C s
117 -12.476544 6 C s 175 -12.535294 8 C s
49 -12.122868 3 C s 53 -10.465870 3 C s
20 9.255047 2 C s 78 9.168932 4 C s
153 8.031374 7 C pz 146 7.265878 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246117D-01
MO Center= -5.4D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.934032 3 C s 204 -9.900977 9 C s
437 -5.900932 19 N s 175 5.635293 8 C s
117 5.419324 6 C s 208 -5.319053 9 C s
441 -5.220940 19 N s 78 -4.794345 4 C s
20 -4.562653 2 C s 150 4.214009 7 C s
Vector 181 Occ=0.000000D+00 E= 7.249709D-01
MO Center= 3.6D-01, 7.8D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.508524 7 C px 180 7.433238 8 C px
350 7.405601 16 N s 263 -7.238959 13 N s
122 7.109295 6 C px 124 4.983932 6 C pz
153 -4.749621 7 C pz 325 4.099656 15 O s
182 3.925350 8 C pz 25 -3.898517 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420535D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.805511 2 C s 78 -6.720085 4 C s
50 -5.977540 3 C px 151 5.506884 7 C px
122 -4.762381 6 C px 180 -4.262415 8 C px
21 -4.045876 2 C px 81 -3.692736 4 C pz
263 3.705346 13 N s 350 -3.641110 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427760D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.722505 3 C s 78 -7.973432 4 C s
20 -6.865869 2 C s 267 4.633240 13 N s
354 4.402257 16 N s 437 -4.344908 19 N s
204 -4.103956 9 C s 117 2.618806 6 C s
175 2.380199 8 C s 79 -2.138334 4 C px
Vector 184 Occ=0.000000D+00 E= 7.567948D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413511 9 C s 204 13.245452 9 C s
150 -7.827831 7 C s 53 -7.408080 3 C s
149 7.029624 7 C pz 437 -6.883453 19 N s
78 -6.009600 4 C s 20 -5.942923 2 C s
56 5.464011 3 C pz 49 5.403318 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772391D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.856760 3 C px 20 -10.608079 2 C s
78 10.556221 4 C s 81 9.376918 4 C pz
21 9.103350 2 C px 118 -8.809671 6 C px
52 7.939469 3 C pz 178 -7.924671 8 C pz
147 -7.459015 7 C px 149 -4.594741 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897359D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.312743 8 C pz 117 -4.894178 6 C s
175 4.894695 8 C s 20 -4.640372 2 C s
78 4.633584 4 C s 23 4.323901 2 C pz
118 4.317488 6 C px 81 -3.876529 4 C pz
263 -3.644879 13 N s 350 3.656146 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019968D-01
MO Center= 3.5D-01, -1.2D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.915799 7 C s 117 -9.196403 6 C s
175 -9.186587 8 C s 49 -7.643370 3 C s
78 7.374076 4 C s 20 7.329874 2 C s
176 5.428180 8 C px 120 -4.126195 6 C pz
267 4.027696 13 N s 354 4.029183 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200165D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.982276 9 C s 208 -6.527821 9 C s
49 -5.230475 3 C s 263 4.740068 13 N s
350 4.725710 16 N s 150 4.289205 7 C s
153 -4.185791 7 C pz 53 3.802007 3 C s
270 -3.659767 13 N pz 437 3.607599 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244334D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.440156 9 C s 153 5.683357 7 C pz
146 5.111165 7 C s 150 -4.818770 7 C s
55 4.719222 3 C py 53 -4.647093 3 C s
204 4.390031 9 C s 443 -3.623201 19 N py
151 -3.509862 7 C px 149 3.397048 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341197D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.449006 6 C pz 20 7.283167 2 C s
78 -7.289670 4 C s 147 -6.668860 7 C px
178 -6.519445 8 C pz 176 6.166015 8 C px
263 -4.933026 13 N s 350 4.936432 16 N s
442 -4.372792 19 N px 149 -4.107736 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555072D-01
MO Center= 5.3D-01, -2.2D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.644943 4 C s 20 10.470522 2 C s
120 4.516513 6 C pz 178 -3.984090 8 C pz
147 -3.639399 7 C px 263 -3.624767 13 N s
350 3.558077 16 N s 270 -3.534731 13 N pz
383 -3.219454 17 O s 296 3.182472 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564118D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.281696 9 C s 150 -11.788241 7 C s
153 11.492090 7 C pz 53 -10.654319 3 C s
146 10.267324 7 C s 204 8.245349 9 C s
151 -7.177022 7 C px 20 -6.669249 2 C s
78 -6.336391 4 C s 178 6.090759 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664680D-01
MO Center= 3.3D-01, 6.5D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.461057 13 N s 354 -6.336553 16 N s
263 -5.717387 13 N s 325 -5.663116 15 O s
350 5.673572 16 N s 412 5.628610 18 O s
20 -4.303020 2 C s 78 4.321610 4 C s
118 4.144236 6 C px 176 4.064521 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701378D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269346 19 N s 204 9.733803 9 C s
208 7.361695 9 C s 49 -7.155282 3 C s
25 -5.316252 2 C px 149 5.275310 7 C pz
354 5.260807 16 N s 85 5.209143 4 C pz
267 5.113496 13 N s 175 -4.528760 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951192D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.524244 7 C px 178 4.950501 8 C pz
149 4.598538 7 C pz 117 4.372512 6 C s
175 -4.355760 8 C s 354 -3.865377 16 N s
267 3.833192 13 N s 118 3.683202 6 C px
120 -3.442438 6 C pz 20 -2.764454 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035816D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.417634 7 C s 204 -8.193664 9 C s
49 -5.993832 3 C s 208 -4.230101 9 C s
441 -4.058168 19 N s 437 3.932168 19 N s
124 -3.333886 6 C pz 149 -3.314233 7 C pz
178 3.293793 8 C pz 118 -3.064288 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053220D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.879795 7 C s 208 10.387779 9 C s
117 -8.944351 6 C s 175 -8.898104 8 C s
20 6.630820 2 C s 78 6.658469 4 C s
153 6.323380 7 C pz 53 -5.752331 3 C s
52 5.620460 3 C pz 150 -5.594282 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114413D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.321787 8 C s 117 8.264508 6 C s
267 -7.444330 13 N s 354 7.400929 16 N s
118 6.816298 6 C px 147 6.311366 7 C px
178 6.155283 8 C pz 21 -4.221695 2 C px
149 3.914051 7 C pz 79 -3.420551 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337528D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.032181 3 C s 208 -9.635742 9 C s
437 -6.605585 19 N s 117 5.606187 6 C s
175 5.549585 8 C s 150 5.051675 7 C s
53 4.997910 3 C s 153 -4.411845 7 C pz
20 -3.235078 2 C s 78 -3.220094 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440710D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.652573 3 C s 204 6.910603 9 C s
146 -6.793851 7 C s 208 6.201383 9 C s
437 -6.163529 19 N s 149 3.243977 7 C pz
52 3.066669 3 C pz 440 2.650528 19 N pz
124 2.471542 6 C pz 150 -2.464626 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585068D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.499316 3 C pz 437 -7.051607 19 N s
175 -6.480166 8 C s 117 -6.424193 6 C s
20 5.528847 2 C s 78 5.533613 4 C s
50 -4.531202 3 C px 124 4.144659 6 C pz
85 -3.950354 4 C pz 153 -3.576180 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718188D-01
MO Center= -5.0D-01, -1.7D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682940 16 N s 263 3.629690 13 N s
118 -3.214856 6 C px 176 -3.023669 8 C px
25 2.219314 2 C px 147 -2.185587 7 C px
120 -1.877135 6 C pz 178 -1.870539 8 C pz
180 -1.823445 8 C px 85 1.792379 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813525D-01
MO Center= 1.2D-01, -9.8D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.592497 8 C s 117 5.551525 6 C s
267 -4.422618 13 N s 354 4.406935 16 N s
81 4.296342 4 C pz 21 3.655640 2 C px
321 -2.880707 15 O s 408 2.877257 18 O s
20 2.648686 2 C s 78 -2.602786 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009665D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.315728 7 C s 437 7.940317 19 N s
178 6.954650 8 C pz 117 -6.835663 6 C s
118 -6.868795 6 C px 175 -6.765897 8 C s
49 -6.541142 3 C s 204 -4.490036 9 C s
81 3.707966 4 C pz 149 3.627563 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016365D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.113971 8 C s 117 6.026997 6 C s
180 4.635456 8 C px 147 4.472055 7 C px
124 4.341585 6 C pz 263 -4.210176 13 N s
350 4.125533 16 N s 118 4.058103 6 C px
178 3.915077 8 C pz 85 -3.782470 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022344D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.075774 15 O s 412 -4.045330 18 O s
120 -3.039913 6 C pz 296 2.984987 14 O s
383 -2.883341 17 O s 176 -2.736009 8 C px
50 -2.721065 3 C px 23 2.667669 2 C pz
263 -2.628252 13 N s 81 -2.468540 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022533D+00
MO Center= -1.6D-02, -2.6D-02, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043338 9 C s 153 5.940304 7 C pz
441 -5.735237 19 N s 49 -5.375286 3 C s
52 5.347201 3 C pz 150 -4.596102 7 C s
53 -4.497234 3 C s 151 -3.746391 7 C px
350 3.536738 16 N s 50 -3.423620 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044810D+00
MO Center= 1.2D-01, 9.7D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.291506 4 C s 20 13.157772 2 C s
49 -12.752297 3 C s 52 7.795075 3 C pz
79 5.640097 4 C px 50 -4.863776 3 C px
117 -4.734914 6 C s 175 -4.679581 8 C s
23 -4.550763 2 C pz 325 4.183635 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050558D+00
MO Center= -6.9D-01, -5.0D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.160401 4 C s 20 -4.795872 2 C s
120 -2.984096 6 C pz 180 -2.955160 8 C px
147 2.755108 7 C px 178 2.568598 8 C pz
117 -2.487918 6 C s 124 -2.494450 6 C pz
79 2.118173 4 C px 470 -1.917115 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051566D+00
MO Center= -1.0D-02, 1.3D-02, 2.0D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.014277 2 C s 78 15.342454 4 C s
208 -9.916576 9 C s 52 9.319438 3 C pz
49 -9.099576 3 C s 175 -8.092215 8 C s
117 -7.847195 6 C s 23 -7.075638 2 C pz
79 6.844887 4 C px 437 -6.743621 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065308D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.279990 4 C s 20 5.077102 2 C s
118 -3.328216 6 C px 147 -3.297189 7 C px
178 -3.254637 8 C pz 296 2.910494 14 O s
383 -2.899153 17 O s 50 -2.408832 3 C px
149 -1.998467 7 C pz 470 1.952687 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071633D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.446596 9 C s 437 12.349265 19 N s
441 11.366442 19 N s 153 11.202484 7 C pz
470 -8.035489 20 O s 499 -7.969167 21 O s
53 -6.959722 3 C s 151 -6.951056 7 C px
27 6.542349 2 C pz 150 -6.541676 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085657D+00
MO Center= -3.9D-01, -2.6D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.622390 4 C s 20 10.556399 2 C s
117 -8.503963 6 C s 175 -8.442448 8 C s
49 -6.390431 3 C s 208 6.304324 9 C s
153 5.875464 7 C pz 146 5.572148 7 C s
149 5.455215 7 C pz 204 5.467958 9 C s
Vector 214 Occ=0.000000D+00 E= 1.088176D+00
MO Center= -2.3D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.140812 6 C s 175 13.202799 8 C s
146 -11.788348 7 C s 20 -10.852375 2 C s
78 -10.866754 4 C s 149 -6.999462 7 C pz
176 -5.777926 8 C px 23 5.279283 2 C pz
79 -5.119285 4 C px 120 4.929073 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092108D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.512817 7 C px 117 5.287556 6 C s
175 -4.828284 8 C s 50 -4.691036 3 C px
118 4.223030 6 C px 178 4.187725 8 C pz
354 3.882606 16 N s 149 3.858580 7 C pz
267 -3.877278 13 N s 438 3.807340 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100689D+00
MO Center= -6.6D-02, 2.7D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.510749 6 C s 175 -7.315145 8 C s
147 5.051698 7 C px 124 -4.999386 6 C pz
180 -4.422455 8 C px 383 4.435768 17 O s
354 -3.978272 16 N s 149 3.778936 7 C pz
499 -3.393691 21 O s 78 -3.243552 4 C s
Vector 217 Occ=0.000000D+00 E= 1.101801D+00
MO Center= 7.3D-01, -5.7D-02, -8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.287151 13 N s 354 10.524626 16 N s
204 -9.430625 9 C s 180 -7.760793 8 C px
124 7.036102 6 C pz 296 -6.823080 14 O s
49 -6.687927 3 C s 20 6.629264 2 C s
78 6.274821 4 C s 383 -6.039504 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106814D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.062708 2 C s 78 -7.756661 4 C s
120 5.179521 6 C pz 354 5.141990 16 N s
267 -4.854066 13 N s 470 4.692716 20 O s
499 -4.655853 21 O s 176 4.165834 8 C px
180 3.501541 8 C px 178 -3.398117 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113245D+00
MO Center= 3.2D-01, -3.8D-02, -7.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.680110 7 C s 175 -12.483422 8 C s
176 10.440482 8 C px 49 -9.714036 3 C s
20 9.591465 2 C s 149 7.595798 7 C pz
78 6.915042 4 C s 23 -6.302264 2 C pz
263 -4.613020 13 N s 52 4.258454 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113428D+00
MO Center= -5.8D-02, -5.0D-02, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.671607 7 C s 49 -15.855359 3 C s
117 -15.893004 6 C s 78 14.360061 4 C s
20 12.682398 2 C s 175 -10.396300 8 C s
79 8.426560 4 C px 120 -8.399493 6 C pz
118 -8.278033 6 C px 147 -7.626562 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126727D+00
MO Center= 1.7D-01, -2.2D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.879644 3 C s 146 -5.218756 7 C s
208 -4.697639 9 C s 21 4.354017 2 C px
81 -4.305172 4 C pz 204 -4.222084 9 C s
441 -2.713299 19 N s 52 -2.679229 3 C pz
267 -2.515199 13 N s 354 -2.491051 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129861D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.137934 9 C s 146 -7.570775 7 C s
117 7.277804 6 C s 175 7.233611 8 C s
53 -6.093932 3 C s 153 6.123612 7 C pz
204 5.362479 9 C s 150 -5.257472 7 C s
56 3.895513 3 C pz 151 -3.902297 7 C px
Vector 223 Occ=0.000000D+00 E= 1.140598D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.355476 4 C pz 21 5.644328 2 C px
175 -5.089394 8 C s 50 4.885150 3 C px
117 4.759310 6 C s 178 -4.781022 8 C pz
354 4.263386 16 N s 267 -4.234535 13 N s
118 -4.163893 6 C px 296 4.038933 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145782D+00
MO Center= 1.2D-01, -1.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.546650 2 C s 78 -10.465309 4 C s
325 7.540820 15 O s 412 -7.410788 18 O s
178 -6.853818 8 C pz 296 -5.332257 14 O s
383 5.320066 17 O s 118 -5.129893 6 C px
147 -5.078965 7 C px 23 -5.050895 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148002D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.721192 6 C s 175 25.647991 8 C s
146 -22.469261 7 C s 78 -20.852614 4 C s
20 -20.071778 2 C s 49 15.328544 3 C s
149 -13.596158 7 C pz 176 -13.338624 8 C px
120 12.232163 6 C pz 79 -10.566079 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152385D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.581574 8 C px 354 3.571625 16 N s
267 -3.545888 13 N s 117 2.967048 6 C s
124 2.785958 6 C pz 175 -2.610557 8 C s
499 -2.548475 21 O s 122 2.497249 6 C px
470 2.492813 20 O s 379 -2.423146 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161274D+00
MO Center= 1.6D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.254301 8 C s 117 -9.198346 6 C s
20 8.792811 2 C s 208 -8.437989 9 C s
78 8.013955 4 C s 441 -6.365322 19 N s
437 -5.960025 19 N s 23 -5.030904 2 C pz
52 4.958176 3 C pz 150 4.516386 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165095D+00
MO Center= 2.9D-01, -8.2D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.946440 4 C s 470 -7.585391 20 O s
20 7.513990 2 C s 499 7.392159 21 O s
383 6.310081 17 O s 296 -6.106804 14 O s
50 -5.890630 3 C px 355 5.288387 16 N px
442 4.968543 19 N px 270 4.891111 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169841D+00
MO Center= 5.2D-01, -8.2D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.514730 2 C s 78 21.461993 4 C s
49 -21.296199 3 C s 146 21.168280 7 C s
175 -13.794799 8 C s 117 -13.707409 6 C s
79 9.757720 4 C px 149 9.648444 7 C pz
354 -9.572885 16 N s 267 -9.474765 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180485D+00
MO Center= 5.3D-01, -5.3D-03, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.631976 9 C s 150 -15.538338 7 C s
153 15.448050 7 C pz 53 -15.322620 3 C s
49 12.299895 3 C s 78 -11.899459 4 C s
20 -10.940729 2 C s 151 -10.068255 7 C px
412 -7.797758 18 O s 325 -7.644822 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181383D+00
MO Center= 3.2D-01, 3.5D-02, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.717687 13 N s 20 10.599313 2 C s
354 10.431740 16 N s 117 -9.876733 6 C s
175 9.676110 8 C s 78 -9.193644 4 C s
499 7.877960 21 O s 470 -7.608097 20 O s
383 -7.470515 17 O s 296 6.877653 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185278D+00
MO Center= 7.0D-01, -4.8D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.503381 13 N s 354 -11.388308 16 N s
325 -10.012866 15 O s 175 -9.797085 8 C s
117 9.746622 6 C s 412 9.720563 18 O s
78 -7.816073 4 C s 20 7.535812 2 C s
180 -6.673721 8 C px 124 -5.762900 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191234D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.751995 9 C s 441 -15.633607 19 N s
20 14.081951 2 C s 78 14.116421 4 C s
117 -13.453010 6 C s 175 -13.361796 8 C s
153 11.634179 7 C pz 56 9.743673 3 C pz
146 9.725746 7 C s 53 -9.589780 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197037D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.968891 9 C s 153 9.226143 7 C pz
53 -8.537531 3 C s 204 8.121373 9 C s
150 -7.465379 7 C s 49 6.590561 3 C s
146 -6.424413 7 C s 151 -5.754604 7 C px
383 3.900890 17 O s 296 3.839500 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208965D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.897498 7 C s 325 9.764005 15 O s
412 9.708182 18 O s 270 5.520048 13 N pz
175 -5.238064 8 C s 117 -5.139187 6 C s
355 -4.775382 16 N px 296 -4.722028 14 O s
383 -4.715121 17 O s 356 4.268956 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214244D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.667329 14 O s 383 -7.668810 17 O s
325 -6.054866 15 O s 412 6.014163 18 O s
178 5.564815 8 C pz 81 -5.361353 4 C pz
118 4.802544 6 C px 21 -4.670405 2 C px
356 4.276984 16 N py 147 4.107054 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224478D+00
MO Center= 2.4D-01, -6.1D-02, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.414867 13 N s 354 -14.317656 16 N s
117 -11.639673 6 C s 175 11.669889 8 C s
180 -8.768979 8 C px 325 -8.603810 15 O s
412 8.611697 18 O s 147 -8.097449 7 C px
20 -7.963281 2 C s 78 7.938199 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229660D+00
MO Center= -1.3D-01, 1.1D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.222456 13 N s 354 -11.208186 16 N s
175 -10.347023 8 C s 180 -10.292298 8 C px
117 9.586611 6 C s 470 -9.340691 20 O s
50 -8.503569 3 C px 499 8.517650 21 O s
124 -8.422535 6 C pz 147 8.106312 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231850D+00
MO Center= 6.6D-03, 2.2D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.133172 19 N s 49 12.912537 3 C s
354 -8.314346 16 N s 153 8.258035 7 C pz
208 7.786509 9 C s 267 -7.186685 13 N s
117 6.908445 6 C s 412 6.455405 18 O s
325 6.354306 15 O s 175 5.913859 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234146D+00
MO Center= 4.8D-01, 6.6D-02, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.841434 13 N s 354 13.357633 16 N s
441 -12.379089 19 N s 208 -8.938327 9 C s
146 -8.171226 7 C s 204 6.435572 9 C s
150 5.996509 7 C s 325 -5.789603 15 O s
412 -5.788701 18 O s 292 5.552391 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254078D+00
MO Center= -6.0D-02, -1.3D-01, 7.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.393373 9 C s 117 -10.713240 6 C s
175 -10.553659 8 C s 204 9.273291 9 C s
153 8.546937 7 C pz 53 -8.054628 3 C s
150 -7.891242 7 C s 20 7.245730 2 C s
78 7.221589 4 C s 149 6.692774 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269452D+00
MO Center= 2.1D-02, 1.5D-01, -8.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.828793 9 C s 441 13.342577 19 N s
153 11.368311 7 C pz 150 -10.844687 7 C s
53 -9.437393 3 C s 296 -9.044962 14 O s
383 -8.904195 17 O s 325 8.538235 15 O s
412 8.414657 18 O s 151 -6.964981 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277297D+00
MO Center= 2.9D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.525014 17 O s 296 11.431157 14 O s
470 -9.868898 20 O s 499 9.802084 21 O s
412 9.131544 18 O s 325 -9.005511 15 O s
270 -8.881364 13 N pz 442 8.917466 19 N px
355 -7.254709 16 N px 20 7.122998 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287982D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.689718 7 C px 442 7.564875 19 N px
178 7.398116 8 C pz 499 6.650247 21 O s
470 -6.567319 20 O s 118 6.092491 6 C px
149 6.102422 7 C pz 50 -6.002855 3 C px
180 -5.818717 8 C px 124 -5.091694 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295057D+00
MO Center= 3.9D-01, -2.2D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.898155 3 C s 146 -16.096155 7 C s
208 15.554432 9 C s 20 -13.451893 2 C s
78 -13.402869 4 C s 149 -10.951447 7 C pz
176 -9.252468 8 C px 53 -7.364293 3 C s
79 -7.308045 4 C px 120 7.146592 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296120D+00
MO Center= 4.0D-01, -1.8D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.352804 6 C s 175 23.301196 8 C s
20 -20.445029 2 C s 78 -20.469869 4 C s
208 -15.439147 9 C s 23 10.909471 2 C pz
146 -10.723169 7 C s 120 9.826785 6 C pz
441 9.397431 19 N s 79 -8.638042 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309714D+00
MO Center= -6.5D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.797740 9 C s 441 -14.001487 19 N s
117 -13.276196 6 C s 175 -13.293373 8 C s
56 8.635541 3 C pz 153 8.200807 7 C pz
53 -8.134772 3 C s 20 7.373953 2 C s
78 7.300297 4 C s 149 6.875375 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320562D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.015915 20 O s 499 -15.018748 21 O s
442 -12.015120 19 N px 78 -9.747075 4 C s
20 9.641662 2 C s 466 -8.787054 20 O s
495 8.782861 21 O s 296 8.354473 14 O s
383 -8.317876 17 O s 117 8.259638 6 C s
Vector 249 Occ=0.000000D+00 E= 1.326252D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.051952 8 C s 117 10.971675 6 C s
442 4.982937 19 N px 147 4.767128 7 C px
118 4.347107 6 C px 50 -4.084049 3 C px
178 4.024898 8 C pz 21 -3.959637 2 C px
180 -3.974883 8 C px 20 3.779033 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335642D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.268803 3 C px 470 -11.618766 20 O s
499 11.614921 21 O s 81 10.588514 4 C pz
442 10.002679 19 N px 21 9.723115 2 C px
52 8.836500 3 C pz 466 8.635440 20 O s
495 -8.633280 21 O s 20 -7.420057 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350709D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.154685 7 C px 117 5.084371 6 C s
175 -5.106343 8 C s 325 3.788011 15 O s
412 -3.762248 18 O s 178 3.544752 8 C pz
120 -3.418219 6 C pz 149 3.219339 7 C pz
50 2.707481 3 C px 470 2.442843 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353325D+00
MO Center= -4.5D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.573956 9 C s 146 10.385584 7 C s
49 -7.956504 3 C s 150 -6.463044 7 C s
437 5.710802 19 N s 53 -5.325742 3 C s
204 4.792130 9 C s 153 4.590636 7 C pz
354 -4.462786 16 N s 267 -3.852282 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354094D+00
MO Center= 2.2D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.333897 4 C s 20 7.155364 2 C s
178 -6.664701 8 C pz 118 -6.425046 6 C px
147 -5.940252 7 C px 267 -4.988544 13 N s
354 4.509038 16 N s 180 4.064071 8 C px
81 3.777148 4 C pz 325 3.756155 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382947D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.266884 3 C s 146 13.737755 7 C s
20 -10.584695 2 C s 78 -10.600828 4 C s
441 -7.760456 19 N s 45 -5.666574 3 C s
52 -4.810523 3 C pz 21 4.737615 2 C px
79 -4.637829 4 C px 66 -4.465947 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387584D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.786743 6 C s 175 -6.732429 8 C s
383 5.152280 17 O s 296 -5.098779 14 O s
83 -4.983275 4 C px 499 -4.543464 21 O s
470 4.476425 20 O s 25 -4.394384 2 C px
178 -4.235710 8 C pz 412 -4.203977 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408848D+00
MO Center= -7.8D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.086141 9 C s 49 -9.849073 3 C s
153 9.649570 7 C pz 53 -8.802728 3 C s
150 -8.369528 7 C s 204 7.832098 9 C s
78 6.392889 4 C s 20 6.271387 2 C s
151 -6.006085 7 C px 267 -3.313813 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416830D+00
MO Center= -3.5D-02, -5.9D-02, 6.7D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.767056 8 C pz 78 -12.657001 4 C s
20 12.447518 2 C s 147 -11.931092 7 C px
118 -11.800483 6 C px 149 -7.708063 7 C pz
120 5.234522 6 C pz 81 4.381462 4 C pz
117 4.368695 6 C s 23 -3.884108 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.417998D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.793874 8 C s 117 8.547631 6 C s
149 -6.614703 7 C pz 20 -5.067553 2 C s
120 4.692891 6 C pz 147 4.677710 7 C px
23 4.401384 2 C pz 78 -4.302933 4 C s
176 -4.245026 8 C px 79 -3.785061 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430480D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.798420 7 C s 117 -11.091082 6 C s
175 -11.119478 8 C s 208 9.790153 9 C s
178 8.917015 8 C pz 118 -8.732108 6 C px
150 -5.787053 7 C s 153 5.159863 7 C pz
78 -4.844238 4 C s 437 4.851768 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458363D+00
MO Center= -1.5D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.646742 2 C s 78 -24.477081 4 C s
175 -12.972304 8 C s 117 12.818642 6 C s
50 -10.036821 3 C px 176 8.675963 8 C px
120 8.307446 6 C pz 263 -8.129500 13 N s
350 8.142922 16 N s 21 -6.503030 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465120D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.930109 3 C s 78 -13.718169 4 C s
20 -13.581240 2 C s 117 12.848545 6 C s
175 12.781635 8 C s 146 -10.840886 7 C s
204 6.832616 9 C s 79 -3.618371 4 C px
441 -3.619606 19 N s 23 3.462488 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.277807 7 C s 49 -12.308825 3 C s
117 -11.504758 6 C s 175 -11.512413 8 C s
263 4.583113 13 N s 350 4.603439 16 N s
21 -3.653619 2 C px 437 3.539894 19 N s
79 3.509832 4 C px 118 -3.333267 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478423D+00
MO Center= 8.4D-01, 2.1D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.203964 6 C s 175 -6.144568 8 C s
50 5.037552 3 C px 81 4.538394 4 C pz
21 3.874286 2 C px 52 3.198506 3 C pz
325 -3.046126 15 O s 412 3.010929 18 O s
23 -2.600567 2 C pz 219 2.287215 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.4D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.064891 3 C s 20 22.728278 2 C s
78 22.819862 4 C s 117 -10.901970 6 C s
175 -10.762449 8 C s 153 7.076927 7 C pz
52 6.888749 3 C pz 441 5.929453 19 N s
178 -5.835609 8 C pz 23 -5.759966 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483104D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.944892 7 C px 178 5.827673 8 C pz
118 4.528282 6 C px 149 3.869165 7 C pz
120 -3.091358 6 C pz 175 -2.467126 8 C s
81 -2.407851 4 C pz 20 -2.196970 2 C s
21 -2.081493 2 C px 117 1.922930 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.3D-02, 4.1D-02, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.587842 7 C px 117 5.196786 6 C s
178 5.004896 8 C pz 175 -4.607457 8 C s
118 4.357675 6 C px 149 3.258226 7 C pz
50 -2.641664 3 C px 120 -2.599167 6 C pz
81 -2.471670 4 C pz 21 -2.155304 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499690D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.546658 6 C s 175 21.649911 8 C s
146 -20.691739 7 C s 20 -16.375790 2 C s
78 -16.362004 4 C s 49 12.581074 3 C s
149 -9.726390 7 C pz 176 -7.113148 8 C px
204 6.983871 9 C s 52 -6.784815 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.695326 9 C s 208 10.106221 9 C s
20 -5.444460 2 C s 78 -5.429833 4 C s
117 5.322301 6 C s 175 5.315736 8 C s
150 -4.162875 7 C s 81 3.892994 4 C pz
200 -3.832710 9 C s 178 3.647844 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534006D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.997961 7 C s 117 -6.937200 6 C s
175 -6.959952 8 C s 149 5.033944 7 C pz
20 3.845129 2 C s 78 3.845028 4 C s
118 -3.475559 6 C px 200 3.441747 9 C s
176 3.268434 8 C px 147 -3.166189 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546515D+00
MO Center= 3.2D-01, 1.2D-01, -5.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.748201 8 C pz 147 9.481677 7 C px
81 -8.777603 4 C pz 118 8.169516 6 C px
120 -7.656252 6 C pz 50 -7.097872 3 C px
21 -6.800329 2 C px 23 5.789423 2 C pz
149 5.777084 7 C pz 350 -4.415721 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547110D+00
MO Center= -1.3D-01, -4.7D-02, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.343194 9 C s 208 10.888023 9 C s
49 -6.597769 3 C s 437 5.764306 19 N s
146 -5.449656 7 C s 53 -5.309561 3 C s
150 -5.334866 7 C s 441 4.935079 19 N s
153 4.279936 7 C pz 200 -3.951512 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577105D+00
MO Center= 6.3D-01, -5.0D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.845748 8 C pz 118 5.706261 6 C px
263 -5.500490 13 N s 350 5.500402 16 N s
147 4.861193 7 C px 21 -4.458808 2 C px
81 -4.428224 4 C pz 20 -4.345646 2 C s
78 4.323497 4 C s 267 3.261394 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578752D+00
MO Center= -4.5D-01, 6.5D-02, 7.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.139536 2 C px 118 -6.570670 6 C px
81 6.359218 4 C pz 50 6.267734 3 C px
178 -6.036614 8 C pz 147 -4.779328 7 C px
83 4.592011 4 C px 52 3.873675 3 C pz
3 -3.699277 1 H s 100 3.706076 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597196D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.927936 7 C pz 204 7.705828 9 C s
146 7.033547 7 C s 118 -5.503031 6 C px
117 -5.463910 6 C s 175 -5.462074 8 C s
263 -4.955686 13 N s 350 -4.954214 16 N s
147 -4.927515 7 C px 176 4.949436 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606459D+00
MO Center= 2.5D-01, -9.8D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.951948 3 C px 81 11.793753 4 C pz
21 10.084182 2 C px 178 -9.589135 8 C pz
147 -8.060918 7 C px 118 -7.671765 6 C px
52 7.410976 3 C pz 23 -6.266592 2 C pz
120 5.986820 6 C pz 149 -4.987070 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616576D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.926683 9 C s 204 14.415795 9 C s
150 -9.736877 7 C s 53 -7.893051 3 C s
146 -5.863128 7 C s 117 -5.668797 6 C s
175 -5.654634 8 C s 226 -5.088876 10 H s
182 4.769147 8 C pz 267 4.532681 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633665D+00
MO Center= 1.2D-02, -3.7D-02, -3.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.826763 6 C pz 175 -4.637323 8 C s
176 -4.576761 8 C px 117 4.436775 6 C s
78 4.137546 4 C s 20 -4.025202 2 C s
350 -3.877052 16 N s 263 3.824355 13 N s
264 -2.787920 13 N px 147 2.543871 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643543D+00
MO Center= -3.8D-01, -9.9D-02, 6.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.103506 6 C s 175 13.073033 8 C s
146 -12.723587 7 C s 20 -7.820809 2 C s
78 -7.749288 4 C s 149 -7.166705 7 C pz
437 -6.265552 19 N s 176 -6.067786 8 C px
120 5.232813 6 C pz 49 5.049278 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658913D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.135375 7 C s 149 10.042895 7 C pz
176 9.079301 8 C px 117 -8.568713 6 C s
175 -8.542378 8 C s 120 -6.888903 6 C pz
118 -6.603911 6 C px 208 -6.402990 9 C s
147 -6.189203 7 C px 200 6.061889 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681252D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.655094 7 C s 175 -6.447373 8 C s
117 -6.389080 6 C s 49 -5.715155 3 C s
200 4.497264 9 C s 149 4.342727 7 C pz
20 4.241588 2 C s 78 4.207396 4 C s
204 -3.617075 9 C s 176 3.206547 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744270D+00
MO Center= -1.1D-01, 7.4D-02, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.259027 7 C s 117 -11.260622 6 C s
49 -10.981373 3 C s 175 -11.015416 8 C s
78 7.074682 4 C s 20 6.796879 2 C s
149 4.695243 7 C pz 208 4.168738 9 C s
437 3.821726 19 N s 147 -3.128457 7 C px
Vector 282 Occ=0.000000D+00 E= 1.746008D+00
MO Center= 2.0D-01, 2.8D-02, -2.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.856834 8 C px 263 -5.621513 13 N s
350 5.569028 16 N s 20 4.934547 2 C s
120 4.807957 6 C pz 78 -4.626262 4 C s
118 3.251509 6 C px 175 -2.894033 8 C s
267 -2.636425 13 N s 354 2.576958 16 N s
Vector 283 Occ=0.000000D+00 E= 1.752633D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.113887 8 C pz 147 8.457999 7 C px
118 7.822209 6 C px 50 -7.179752 3 C px
81 -7.046105 4 C pz 21 -6.442180 2 C px
149 5.328422 7 C pz 120 -4.593202 6 C pz
52 -4.465114 3 C pz 175 -3.063760 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766170D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.765646 3 C s 208 -6.796131 9 C s
78 -6.129031 4 C s 20 -6.097238 2 C s
146 -5.649725 7 C s 176 -4.136794 8 C px
120 4.021437 6 C pz 117 3.981095 6 C s
175 3.908578 8 C s 351 3.127657 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769019D+00
MO Center= 4.7D-01, -8.8D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.718487 8 C pz 50 8.664896 3 C px
147 -8.703575 7 C px 81 8.216307 4 C pz
21 7.809882 2 C px 118 -7.599525 6 C px
149 -5.481990 7 C pz 52 5.372482 3 C pz
120 4.347682 6 C pz 175 3.566700 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793649D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.383050 7 C s 176 7.590775 8 C px
117 -7.324526 6 C s 175 -7.314082 8 C s
437 7.167428 19 N s 149 6.448635 7 C pz
52 -6.201770 3 C pz 120 -6.209093 6 C pz
440 -5.816805 19 N pz 208 -5.754112 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810673D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872775 7 C s 208 6.830375 9 C s
204 6.184267 9 C s 149 5.616030 7 C pz
118 -5.094592 6 C px 176 4.525687 8 C px
117 -3.576400 6 C s 175 -3.585590 8 C s
178 3.538068 8 C pz 147 -3.481893 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830838D+00
MO Center= 3.7D-02, -3.6D-02, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.203011 13 N s 350 -7.169913 16 N s
176 -5.743168 8 C px 120 -5.383849 6 C pz
264 -5.338557 13 N px 267 -4.918289 13 N s
354 4.890854 16 N s 353 -4.307073 16 N pz
20 -3.928609 2 C s 78 3.919906 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851049D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.253354 2 C s 78 -10.257967 4 C s
50 -10.063972 3 C px 438 7.545367 19 N px
52 -6.222909 3 C pz 466 -5.548158 20 O s
495 5.544321 21 O s 263 5.284102 13 N s
350 -5.272585 16 N s 440 4.670054 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857598D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.823020 19 N s 350 7.128540 16 N s
263 6.730549 13 N s 354 -4.907363 16 N s
146 -4.850719 7 C s 175 4.768309 8 C s
267 -4.719399 13 N s 117 4.688068 6 C s
204 4.403311 9 C s 441 -2.885090 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866573D+00
MO Center= 3.5D-01, -1.1D-02, -4.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.115245 13 N s 350 -8.767902 16 N s
50 3.853921 3 C px 81 3.694962 4 C pz
267 -3.645686 13 N s 354 3.422650 16 N s
21 3.279608 2 C px 52 2.444849 3 C pz
259 -2.248745 13 N s 346 2.178548 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896272D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.942737 19 N s 146 12.986095 7 C s
350 -9.870563 16 N s 263 -9.808313 13 N s
208 -9.431706 9 C s 52 -7.989674 3 C pz
118 -6.664139 6 C px 440 -5.254620 19 N pz
176 5.078034 8 C px 441 -5.054256 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920423D+00
MO Center= -4.3D-01, -9.4D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.485179 2 C s 78 -8.491802 4 C s
120 5.349763 6 C pz 50 -4.506632 3 C px
176 3.977362 8 C px 178 -3.979465 8 C pz
263 -3.431497 13 N s 350 3.427728 16 N s
94 2.843897 4 C dxz 52 -2.783783 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970546D+00
MO Center= -2.5D-01, -5.6D-02, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.363562 2 C s 78 10.366943 4 C s
117 -10.157053 6 C s 175 -10.161083 8 C s
49 -9.707121 3 C s 146 8.160333 7 C s
208 -6.217005 9 C s 149 6.084679 7 C pz
437 5.906653 19 N s 79 5.263060 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995844D+00
MO Center= 4.4D-03, -2.8D-02, -4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.566198 2 C s 78 -6.497975 4 C s
50 -4.220011 3 C px 118 -3.792122 6 C px
178 -3.764914 8 C pz 350 -3.326811 16 N s
263 3.145239 13 N s 34 3.066773 2 C dxx
94 -2.983901 4 C dxz 131 2.855730 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999851D+00
MO Center= -1.7D-01, -5.7D-04, 3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.416228 19 N s 204 -4.804329 9 C s
263 -4.749915 13 N s 350 -4.640810 16 N s
200 4.331383 9 C s 208 -3.966620 9 C s
120 -3.580238 6 C pz 160 -3.214044 7 C dxx
165 -3.122912 7 C dzz 78 3.066268 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040465D+00
MO Center= -1.1D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.552529 7 C s 208 -7.324985 9 C s
118 -5.625855 6 C px 178 4.985115 8 C pz
65 -4.741237 3 C dxz 36 -3.967689 2 C dxz
437 3.630039 19 N s 52 -3.526220 3 C pz
53 3.525167 3 C s 150 3.431661 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049956D+00
MO Center= 4.4D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.038138 2 C s 78 -9.042074 4 C s
120 6.076942 6 C pz 176 5.123501 8 C px
50 -4.582878 3 C px 263 -4.329253 13 N s
350 4.327111 16 N s 147 -3.805797 7 C px
178 -3.313633 8 C pz 52 -2.821043 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058918D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529695 19 N dyz 510 -1.323631 21 O dxy
55 1.256249 3 C py 481 1.195441 20 O dxy
437 1.149548 19 N s 443 -1.035630 19 N py
67 0.956370 3 C dyz 439 0.938839 19 N py
452 -0.942406 19 N dxy 49 -0.929964 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079923D+00
MO Center= 6.8D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.137189 8 C pz 118 3.555333 6 C px
20 -3.131997 2 C s 78 3.123780 4 C s
147 3.062208 7 C px 133 2.138180 6 C dxz
120 -2.113464 6 C pz 149 1.896258 7 C pz
81 -1.868586 4 C pz 263 1.760347 13 N s
Vector 301 Occ=0.000000D+00 E= 2.085163D+00
MO Center= 4.1D-01, -3.7D-02, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.708179 7 C s 65 3.286458 3 C dxz
117 -3.076817 6 C s 175 -3.077763 8 C s
36 2.509799 2 C dxz 441 -2.205623 19 N s
49 2.104740 3 C s 118 -1.910958 6 C px
92 1.789552 4 C dxx 2 -1.780272 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117751D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.708372 2 C s 78 10.709368 4 C s
49 -8.132690 3 C s 437 -6.216011 19 N s
52 5.391260 3 C pz 117 -5.391264 6 C s
175 -5.404403 8 C s 65 -5.133033 3 C dxz
178 -4.567480 8 C pz 23 -4.440573 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132911D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.740553 13 N s 350 -7.743343 16 N s
2 -4.166154 1 H s 99 4.171283 5 H s
92 -3.935901 4 C dxx 117 -3.510300 6 C s
175 3.488040 8 C s 189 -3.401087 8 C dxx
39 3.200387 2 C dzz 36 3.137999 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179426D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078868 3 C dxz 2 5.816326 1 H s
99 5.815556 5 H s 146 -5.749218 7 C s
92 -5.488527 4 C dxx 36 -5.410464 2 C dxz
441 4.843100 19 N s 49 -4.447894 3 C s
39 -4.194733 2 C dzz 68 4.075995 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234934D+00
MO Center= -9.0D-01, 9.3D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.169430 13 N s 354 -2.174916 16 N s
263 2.058656 13 N s 350 -1.927061 16 N s
452 -1.899517 19 N dxy 133 -1.822377 6 C dxz
189 1.812199 8 C dxx 296 -1.734225 14 O s
383 1.714411 17 O s 369 1.703106 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245151D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.516936 16 N s 263 6.464644 13 N s
204 -4.311865 9 C s 153 4.111873 7 C pz
208 3.798104 9 C s 367 -2.876157 16 N dyy
280 -2.803051 13 N dyy 346 -2.721058 16 N s
277 -2.696100 13 N dxx 259 -2.681169 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268048D+00
MO Center= 6.5D-02, 2.3D-02, -8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812885 2 C s 78 -4.801662 4 C s
117 3.285149 6 C s 175 -3.269471 8 C s
133 -2.684134 6 C dxz 120 2.650130 6 C pz
189 2.292277 8 C dxx 176 2.092899 8 C px
2 2.056000 1 H s 92 2.058050 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283576D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.649387 13 N s 354 3.651626 16 N s
136 3.538366 6 C dzz 92 -3.162459 4 C dxx
189 -3.154686 8 C dxx 2 -3.132578 1 H s
99 3.125588 5 H s 39 2.948469 2 C dzz
364 -2.343525 16 N dxx 191 2.269083 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318661D+00
MO Center= -6.7D-01, -5.4D-02, 1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635806 9 C s 437 -7.137992 19 N s
146 -5.158360 7 C s 53 -4.426521 3 C s
150 -4.347034 7 C s 441 -4.227607 19 N s
153 3.519663 7 C pz 456 3.269318 19 N dzz
451 3.163817 19 N dxx 68 -2.828332 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319765D+00
MO Center= 3.8D-01, -9.5D-02, -5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.794101 8 C px 267 -2.519583 13 N s
354 2.494520 16 N s 117 2.356769 6 C s
175 -2.365554 8 C s 124 2.215378 6 C pz
263 -2.172886 13 N s 350 2.157764 16 N s
191 -2.117482 8 C dxz 122 1.873781 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413205D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.407332 7 C s 149 -6.426311 7 C pz
49 6.065383 3 C s 117 5.869425 6 C s
175 5.860551 8 C s 350 5.332724 16 N s
65 5.303616 3 C dxz 263 5.323740 13 N s
36 4.985873 2 C dxz 20 -4.925399 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462290D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810727 7 C dxz 133 5.333660 6 C dxz
208 4.440928 9 C s 292 4.072718 14 O s
379 4.078525 17 O s 191 3.059879 8 C dxz
437 -2.995640 19 N s 194 -2.959761 8 C dzz
354 2.531937 16 N s 52 2.514180 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485558D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.154946 13 N s 354 -5.149363 16 N s
321 5.009522 15 O s 408 -4.991017 18 O s
117 3.955720 6 C s 175 -3.971301 8 C s
292 3.787209 14 O s 379 -3.782191 17 O s
263 -3.607639 13 N s 350 3.594804 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498823D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.889804 19 N s 208 7.947726 9 C s
466 -6.972753 20 O s 495 -6.978053 21 O s
153 5.270279 7 C pz 441 -5.045705 19 N s
53 -4.260466 3 C s 496 -3.773825 21 O px
150 -3.619792 7 C s 151 -3.274546 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515148D+00
MO Center= 3.7D-01, 8.9D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.237778 7 C dxz 133 5.177023 6 C dxz
208 4.743649 9 C s 194 -4.225664 8 C dzz
36 -3.854728 2 C dxz 321 -3.614769 15 O s
408 -3.614633 18 O s 264 3.424559 13 N px
176 3.351647 8 C px 97 3.254809 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522296D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.099659 15 O s 408 5.115309 18 O s
292 -3.394440 14 O s 379 -3.408793 17 O s
266 2.944572 13 N pz 352 2.864355 16 N py
265 2.808800 13 N py 353 2.405087 16 N pz
411 2.210053 18 O pz 325 2.032114 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533873D+00
MO Center= 5.3D-01, 9.1D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.672785 14 O s 379 -5.657485 17 O s
321 -4.678513 15 O s 408 4.656359 18 O s
266 -3.831072 13 N pz 352 3.465569 16 N py
265 -3.310706 13 N py 351 -3.206737 16 N px
325 -2.875234 15 O s 412 2.862115 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559098D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.757754 20 O s 495 8.741808 21 O s
438 8.342019 19 N px 50 -6.926999 3 C px
20 5.436259 2 C s 78 -5.443387 4 C s
440 5.158575 19 N pz 496 4.501612 21 O px
52 -4.288325 3 C pz 469 4.033536 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596448D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721679 9 C s 153 3.234710 7 C pz
321 2.759486 15 O s 408 2.764659 18 O s
53 -2.453662 3 C s 150 -2.388832 7 C s
379 -2.117084 17 O s 78 2.101311 4 C s
20 2.086040 2 C s 292 -2.093529 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629770D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.476931 16 N s 267 4.427200 13 N s
146 -2.982591 7 C s 379 2.418443 17 O s
292 2.394805 14 O s 437 -2.066735 19 N s
194 -1.977961 8 C dzz 412 -1.953821 18 O s
325 -1.930876 15 O s 264 -1.809036 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635267D+00
MO Center= 5.8D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.621766 13 N s 354 -5.586685 16 N s
147 4.140137 7 C px 178 3.050873 8 C pz
120 -2.801369 6 C pz 149 2.544326 7 C pz
325 -2.149235 15 O s 412 2.134949 18 O s
20 -2.119319 2 C s 78 2.112211 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666038D+00
MO Center= -8.0D-01, 6.9D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.232719 2 C dxz 438 -3.498176 19 N px
466 3.187830 20 O s 495 -3.190464 21 O s
63 -3.027075 3 C dxx 65 3.032718 3 C dxz
68 3.039752 3 C dzz 50 2.966946 3 C px
92 -2.927967 4 C dxx 16 2.607297 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719794D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.080656 19 N s 146 5.000805 7 C s
49 -4.220975 3 C s 437 4.149933 19 N s
149 3.748896 7 C pz 453 3.649424 19 N dxz
65 -3.626350 3 C dxz 118 -3.407178 6 C px
176 3.306066 8 C px 470 -3.300706 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794785D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.033907 2 C s 78 9.034511 4 C s
117 -5.879952 6 C s 175 -5.868142 8 C s
23 -4.646854 2 C pz 52 4.452265 3 C pz
437 -4.279886 19 N s 49 -4.242675 3 C s
79 4.043591 4 C px 120 -3.670687 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811455D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.680402 13 N s 354 -1.684055 16 N s
412 1.246528 18 O s 325 -1.230530 15 O s
18 -1.223477 2 C py 76 1.224142 4 C py
263 1.154092 13 N s 350 -1.140345 16 N s
180 -1.038135 8 C px 81 1.020345 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834620D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322796 11 H s 245 -3.210997 12 H s
205 2.998979 9 C px 147 -2.185436 7 C px
379 -2.027926 17 O s 207 1.878389 9 C pz
118 -1.768178 6 C px 292 1.698250 14 O s
351 -1.705941 16 N px 350 -1.679499 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836058D+00
MO Center= -1.2D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.526858 7 C s 20 -2.188100 2 C s
78 -2.092043 4 C s 178 1.997122 8 C pz
292 -1.928127 14 O s 118 -1.859185 6 C px
149 1.666789 7 C pz 379 -1.598269 17 O s
321 1.544455 15 O s 204 1.489300 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889683D+00
MO Center= 2.7D-01, -8.1D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.938002 13 N s 354 2.936691 16 N s
325 -2.656242 15 O s 412 -2.657593 18 O s
20 -2.410054 2 C s 78 -2.406923 4 C s
204 2.331343 9 C s 49 2.090649 3 C s
52 -1.347208 3 C pz 144 1.333213 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930576D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.188827 13 N s 354 -2.183395 16 N s
20 -1.634295 2 C s 78 1.623431 4 C s
325 -1.590296 15 O s 412 1.584918 18 O s
178 1.453770 8 C pz 147 1.327070 7 C px
50 1.302475 3 C px 235 1.162504 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981033D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899858 2 C s 78 -6.891636 4 C s
79 -5.327574 4 C px 176 4.443159 8 C px
2 4.357000 1 H s 99 -4.357698 5 H s
23 -4.180285 2 C pz 117 3.948818 6 C s
175 -3.959028 8 C s 470 -3.669457 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027430D+00
MO Center= -6.1D-02, 2.1D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077728 19 N px 470 -1.794178 20 O s
499 1.798505 21 O s 191 -1.612567 8 C dxz
292 -1.554792 14 O s 379 1.556510 17 O s
178 1.545081 8 C pz 120 -1.503377 6 C pz
20 -1.439046 2 C s 78 1.441679 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060779D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.633918 9 C s 20 -5.984283 2 C s
78 -5.989851 4 C s 267 -5.098840 13 N s
354 -5.067564 16 N s 150 -4.960068 7 C s
53 -4.916730 3 C s 117 4.415488 6 C s
175 4.417579 8 C s 153 3.799461 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076956D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023799 7 C py 55 0.988140 3 C py
117 -0.984715 6 C s 175 -0.980767 8 C s
152 -0.969094 7 C py 93 -0.916740 4 C dxy
47 0.886501 3 C py 26 -0.823011 2 C py
84 -0.826555 4 C py 20 0.807066 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080196D+00
MO Center= 2.5D-01, -3.7D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.268093 16 N s 267 5.228607 13 N s
412 3.656798 18 O s 325 -3.628053 15 O s
383 2.470834 17 O s 296 -2.454811 14 O s
408 -2.385012 18 O s 321 2.365624 15 O s
180 -2.189289 8 C px 263 1.796878 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137079D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.167397 9 C s 208 3.249296 9 C s
149 3.039482 7 C pz 175 2.742116 8 C s
20 -2.693486 2 C s 78 -2.617583 4 C s
117 2.538326 6 C s 325 -2.009157 15 O s
118 -1.986728 6 C px 146 1.996643 7 C s
Vector 336 Occ=0.000000D+00 E= 3.139710D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.278512 18 O s 325 5.194784 15 O s
117 4.977123 6 C s 175 -4.860359 8 C s
408 4.238055 18 O s 321 -4.156012 15 O s
147 3.596809 7 C px 178 3.223290 8 C pz
118 3.095781 6 C px 21 -2.501263 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143813D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.747012 19 N s 208 5.001293 9 C s
146 3.497692 7 C s 204 -3.393350 9 C s
470 -3.085495 20 O s 499 -3.081409 21 O s
153 3.010392 7 C pz 225 2.850309 10 H s
150 -2.607153 7 C s 53 -2.325582 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160164D+00
MO Center= -4.2D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.540564 19 N s 149 -3.687671 7 C pz
204 -3.566969 9 C s 117 3.382064 6 C s
175 3.389778 8 C s 499 -3.273604 21 O s
470 -3.254589 20 O s 146 -2.651256 7 C s
133 -2.533665 6 C dxz 162 -2.515333 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192393D+00
MO Center= 3.9D-01, 7.0D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.764068 7 C s 204 3.549317 9 C s
149 3.491174 7 C pz 441 3.335472 19 N s
225 -2.857727 10 H s 147 -2.184041 7 C px
470 -2.142483 20 O s 499 -2.092374 21 O s
153 2.043503 7 C pz 133 -1.892025 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194680D+00
MO Center= 3.8D-01, 5.2D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.661221 14 O s 383 9.665996 17 O s
292 -7.642181 14 O s 379 -7.649050 17 O s
267 -5.175193 13 N s 354 -5.172222 16 N s
441 4.466789 19 N s 325 -3.967973 15 O s
412 -3.973937 18 O s 270 -3.480980 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205225D+00
MO Center= 3.5D-02, 5.1D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.095563 14 O s 383 -9.089054 17 O s
292 -7.833668 14 O s 379 7.821095 17 O s
267 -5.191112 13 N s 354 5.195321 16 N s
270 -3.999944 13 N pz 355 -3.845964 16 N px
356 3.490874 16 N py 470 -3.260168 20 O s
Vector 342 Occ=0.000000D+00 E= 3.231999D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.442849 15 O s 412 6.450002 18 O s
321 -5.652325 15 O s 408 -5.648838 18 O s
267 -5.035626 13 N s 354 -5.010849 16 N s
146 3.184054 7 C s 204 3.108300 9 C s
208 -2.686898 9 C s 149 2.603231 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244574D+00
MO Center= -9.8D-01, -3.0D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -11.224413 21 O s 470 11.164837 20 O s
442 -8.105848 19 N px 495 7.433874 21 O s
466 -7.371526 20 O s 444 -5.003060 19 N pz
25 -3.433185 2 C px 85 -3.259201 4 C pz
325 3.026003 15 O s 412 -2.994385 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250655D+00
MO Center= -5.3D-01, 5.0D-02, 8.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -8.647934 21 O s 470 8.557982 20 O s
495 6.429837 21 O s 466 -6.309000 20 O s
442 -5.966668 19 N px 383 -4.096310 17 O s
296 4.070500 14 O s 444 -3.682421 19 N pz
117 3.523769 6 C s 175 -3.515428 8 C s
Vector 345 Occ=0.000000D+00 E= 3.251218D+00
MO Center= -2.7D-01, 2.6D-02, 4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.489418 3 C s 441 3.487745 19 N s
466 3.154604 20 O s 495 2.745864 21 O s
470 -2.666769 20 O s 325 2.605696 15 O s
412 2.540894 18 O s 321 -2.402101 15 O s
408 -2.370654 18 O s 133 2.148962 6 C dxz
Vector 346 Occ=0.000000D+00 E= 3.263783D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.066393 4 C s 20 3.939822 2 C s
49 -3.164068 3 C s 175 -2.427423 8 C s
117 -2.378703 6 C s 208 2.323356 9 C s
153 2.279004 7 C pz 85 2.089005 4 C pz
124 -2.051035 6 C pz 150 -1.845432 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264193D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.593884 21 O s 470 3.381012 20 O s
442 -2.683869 19 N px 408 2.428879 18 O s
412 -2.377639 18 O s 321 -2.195929 15 O s
325 2.135617 15 O s 495 2.099605 21 O s
466 -1.903744 20 O s 25 -1.693482 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278705D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.985409 15 O s 412 -7.982711 18 O s
321 -6.488611 15 O s 408 6.488290 18 O s
267 -5.777983 13 N s 354 5.771945 16 N s
117 -4.723866 6 C s 175 4.715951 8 C s
147 -4.189191 7 C px 180 3.523423 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289468D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.267024 19 N s 208 7.571672 9 C s
20 -6.773707 2 C s 78 -6.789701 4 C s
470 -5.764904 20 O s 499 -5.773032 21 O s
204 5.403947 9 C s 466 5.160263 20 O s
495 5.168358 21 O s 56 -4.403120 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318578D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.044732 6 C s 175 -5.030522 8 C s
20 -3.687770 2 C s 78 3.669225 4 C s
296 -2.899803 14 O s 383 2.910714 17 O s
147 2.707202 7 C px 408 2.367328 18 O s
412 -2.365645 18 O s 321 -2.344182 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347424D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.683809 15 O s 408 5.680753 18 O s
175 4.821313 8 C s 117 4.794847 6 C s
325 -4.809391 15 O s 412 -4.810444 18 O s
225 4.607833 10 H s 49 4.505668 3 C s
78 -4.383730 4 C s 20 -4.351667 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355159D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.920956 2 C s 78 6.919372 4 C s
49 -5.846642 3 C s 117 -5.724839 6 C s
175 -5.703912 8 C s 441 -5.551496 19 N s
146 5.125431 7 C s 79 3.489741 4 C px
56 3.017796 3 C pz 23 -2.887890 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381789D+00
MO Center= 8.8D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.224434 7 C s 49 8.131840 3 C s
204 5.670521 9 C s 208 4.817942 9 C s
20 -3.758904 2 C s 78 -3.723325 4 C s
441 -2.911883 19 N s 53 -2.611493 3 C s
79 -2.251908 4 C px 45 -1.932401 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404412D+00
MO Center= -6.8D-02, 1.9D-02, -6.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 3.991746 4 C s 81 3.770864 4 C pz
50 3.585390 3 C px 49 -3.558946 3 C s
52 3.311001 3 C pz 146 3.263319 7 C s
118 -2.870751 6 C px 21 2.348147 2 C px
204 -1.927266 9 C s 175 -1.863061 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404665D+00
MO Center= 9.2D-02, 2.0D-02, 3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.419922 3 C s 146 -11.408043 7 C s
20 -7.117553 2 C s 204 6.725362 9 C s
208 6.454592 9 C s 78 -5.935652 4 C s
21 4.087287 2 C px 79 -3.622684 4 C px
354 3.333378 16 N s 267 3.201502 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440313D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.121378 2 C s 78 -6.121577 4 C s
117 3.480304 6 C s 175 -3.477782 8 C s
470 3.213443 20 O s 499 -3.219652 21 O s
466 -2.815024 20 O s 495 2.820673 21 O s
25 -2.783371 2 C px 180 2.797124 8 C px
Vector 357 Occ=0.000000D+00 E= 3.445346D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.587646 3 C px 81 3.069129 4 C pz
21 2.729601 2 C px 178 -2.460035 8 C pz
117 2.415665 6 C s 175 -2.386773 8 C s
52 2.204894 3 C pz 118 -2.125406 6 C px
267 1.822993 13 N s 296 -1.805251 14 O s
Vector 358 Occ=0.000000D+00 E= 3.471015D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.420889 3 C px 23 -4.134170 2 C pz
20 -4.105008 2 C s 78 4.098546 4 C s
438 -3.378791 19 N px 52 3.344186 3 C pz
175 -3.357254 8 C s 117 3.324841 6 C s
79 -3.141289 4 C px 81 2.972857 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.482991D+00
MO Center= 4.9D-01, -4.7D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.282136 9 C s 146 -4.555961 7 C s
149 3.178151 7 C pz 49 2.261951 3 C s
437 2.194775 19 N s 52 -2.156478 3 C pz
147 -2.014211 7 C px 142 1.496771 7 C s
191 -1.490687 8 C dxz 354 1.450366 16 N s
Vector 360 Occ=0.000000D+00 E= 3.494691D+00
MO Center= 2.1D-02, 3.2D-02, -3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.730895 3 C s 20 12.617277 2 C s
78 12.608354 4 C s 117 -11.650745 6 C s
175 -11.660574 8 C s 146 10.096109 7 C s
52 7.197990 3 C pz 79 7.190496 4 C px
208 6.545223 9 C s 23 -6.175336 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537403D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -3.133272 8 C s 117 3.098862 6 C s
20 2.437447 2 C s 78 -2.410814 4 C s
23 -1.524034 2 C pz 120 1.512518 6 C pz
39 1.324514 2 C dzz 94 1.272660 4 C dxz
176 1.170338 8 C px 79 -1.128717 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541692D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.290647 6 C s 175 6.261668 8 C s
208 -6.284113 9 C s 204 -5.557371 9 C s
149 -4.978997 7 C pz 146 -4.447656 7 C s
20 -4.028462 2 C s 78 -4.027544 4 C s
437 3.322006 19 N s 176 -3.284870 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551447D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.925380 9 C s 204 4.508185 9 C s
149 3.187341 7 C pz 53 -2.714720 3 C s
150 -2.666387 7 C s 153 2.651570 7 C pz
78 2.565798 4 C s 20 2.541705 2 C s
175 -2.424245 8 C s 49 -2.398478 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559315D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.550851 14 O s 379 -1.549017 17 O s
267 1.237870 13 N s 245 1.222700 12 H s
354 -1.209066 16 N s 205 -1.201943 9 C px
235 -1.201910 11 H s 64 -1.163017 3 C dxy
201 -1.016825 9 C px 161 -0.964866 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562964D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.768843 7 C pz 204 7.135260 9 C s
117 -6.567164 6 C s 175 -6.572019 8 C s
20 6.008758 2 C s 78 6.025647 4 C s
176 5.207638 8 C px 147 -4.799266 7 C px
120 -4.604880 6 C pz 49 -4.397303 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589363D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.170719 3 C s 20 -3.385548 2 C s
78 -3.374296 4 C s 117 2.159743 6 C s
175 2.142160 8 C s 149 -1.929366 7 C pz
325 1.918198 15 O s 412 1.907834 18 O s
79 -1.720740 4 C px 120 1.662664 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611687D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.660719 6 C s 175 -2.654729 8 C s
147 2.346255 7 C px 20 1.885862 2 C s
78 -1.883819 4 C s 292 1.884319 14 O s
379 -1.886607 17 O s 149 1.447672 7 C pz
2 -1.411640 1 H s 99 1.409968 5 H s
Vector 368 Occ=0.000000D+00 E= 3.614970D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.657064 3 C s 204 -4.794855 9 C s
20 -4.712703 2 C s 78 -4.717081 4 C s
149 -3.506530 7 C pz 208 -3.107363 9 C s
21 2.756605 2 C px 225 2.639655 10 H s
52 -2.619821 3 C pz 206 2.407666 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659643D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309566 6 C s 175 7.325224 8 C s
208 -6.877704 9 C s 149 -6.225447 7 C pz
204 -5.657958 9 C s 20 -5.377585 2 C s
78 -5.373776 4 C s 146 -5.194283 7 C s
120 4.777661 6 C pz 176 -4.708250 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681386D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.702337 9 C px 325 -2.511897 15 O s
412 2.509746 18 O s 235 2.219626 11 H s
245 -2.208119 12 H s 270 -2.028851 13 N pz
219 1.978955 9 C dxy 355 -1.725267 16 N px
207 1.677044 9 C pz 201 1.611840 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686625D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.490328 7 C s 117 -7.423312 6 C s
175 -7.426166 8 C s 20 5.179222 2 C s
78 5.202920 4 C s 208 -4.859307 9 C s
49 -2.998907 3 C s 149 2.991350 7 C pz
176 2.939775 8 C px 23 -2.920863 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711853D+00
MO Center= 6.9D-01, 2.4D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.250358 13 N s 354 -3.256547 16 N s
235 2.209581 11 H s 245 -2.213064 12 H s
180 -2.183371 8 C px 20 -2.136147 2 C s
78 2.097862 4 C s 122 -1.978888 6 C px
131 -1.973926 6 C dxx 120 -1.804392 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775731D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.349717 7 C s 175 -4.159997 8 C s
117 -4.106765 6 C s 20 3.252673 2 C s
208 -3.164033 9 C s 78 3.016893 4 C s
49 -2.450256 3 C s 79 1.821212 4 C px
53 1.711393 3 C s 441 -1.709754 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781502D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.116485 4 C s 20 2.899651 2 C s
178 -2.569154 8 C pz 118 -2.272809 6 C px
147 -1.665942 7 C px 97 -1.635275 4 C dzz
2 -1.585862 1 H s 99 1.523453 5 H s
412 -1.514963 18 O s 193 1.504674 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811829D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.702749 4 C s 20 4.659402 2 C s
147 -4.319387 7 C px 178 -4.151787 8 C pz
118 -3.754714 6 C px 149 -2.746287 7 C pz
50 -2.677113 3 C px 34 2.439733 2 C dxx
97 -2.133532 4 C dzz 354 -2.132079 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814854D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.119784 7 C s 117 -5.519418 6 C s
175 -5.527238 8 C s 149 5.101057 7 C pz
118 -4.307934 6 C px 153 -3.700685 7 C pz
176 3.246979 8 C px 147 -3.202696 7 C px
178 3.087069 8 C pz 204 2.850331 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831523D+00
MO Center= -5.3D-03, 2.0D-03, 1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.445642 4 C dxz 63 2.326047 3 C dxx
65 -2.319739 3 C dxz 68 -2.323164 3 C dzz
442 -2.055703 19 N px 21 1.866173 2 C px
17 1.838127 2 C px 470 1.819907 20 O s
499 -1.817632 21 O s 81 1.643073 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879393D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.171439 7 C s 49 -7.361297 3 C s
117 -7.171502 6 C s 175 -7.156125 8 C s
20 7.114462 2 C s 78 7.119554 4 C s
208 -4.169668 9 C s 79 3.529359 4 C px
23 -3.358775 2 C pz 52 2.634457 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908047D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.613686 8 C s 117 4.583890 6 C s
147 3.824002 7 C px 118 3.312378 6 C px
178 2.789818 8 C pz 20 2.645492 2 C s
78 -2.617826 4 C s 149 2.374029 7 C pz
50 -1.937044 3 C px 176 1.842059 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929744D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786962 7 C s 117 -15.844368 6 C s
175 -15.841428 8 C s 49 -13.486987 3 C s
20 10.985116 2 C s 78 10.988718 4 C s
149 7.722919 7 C pz 208 7.236460 9 C s
176 5.334853 8 C px 133 -4.786636 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946138D+00
MO Center= -6.2D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.025162 6 C s 175 -1.024517 8 C s
20 0.943295 2 C s 78 0.945972 4 C s
103 -0.828523 5 H py 6 -0.820789 1 H py
9 0.736932 1 H py 106 0.732521 5 H py
152 -0.684778 7 C py 93 0.598238 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948866D+00
MO Center= -6.1D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.799181 1 H py 103 -0.793870 5 H py
93 0.787667 4 C dxy 9 -0.733205 1 H py
106 0.723795 5 H py 87 -0.686356 4 C dxy
38 0.674843 2 C dyz 118 0.659936 6 C px
50 -0.612990 3 C px 32 -0.584532 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989984D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.948106 2 C s 78 9.963909 4 C s
117 -9.985615 6 C s 175 -9.987229 8 C s
49 -9.485258 3 C s 146 8.521808 7 C s
208 7.288178 9 C s 149 4.792951 7 C pz
176 4.721983 8 C px 120 -4.392048 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999180D+00
MO Center= 3.4D-01, 6.6D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.174923 2 C s 78 -4.135686 4 C s
147 -3.483631 7 C px 178 -3.001497 8 C pz
191 2.626157 8 C dxz 118 -2.278193 6 C px
120 2.155948 6 C pz 149 -2.140443 7 C pz
94 2.086085 4 C dxz 131 -1.874687 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007660D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397640 3 C s 20 -9.716887 2 C s
78 -9.720504 4 C s 117 5.168683 6 C s
175 5.160384 8 C s 65 -4.426916 3 C dxz
79 -3.260097 4 C px 23 3.231072 2 C pz
45 -2.840516 3 C s 36 -2.806695 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040037D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.990079 7 C s 117 -2.206863 6 C s
175 -2.190296 8 C s 65 -2.139865 3 C dxz
162 -1.990670 7 C dxz 208 1.862679 9 C s
21 -1.685946 2 C px 81 1.665912 4 C pz
118 -1.569756 6 C px 124 1.422334 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049828D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.615522 2 C s 78 -7.609216 4 C s
117 4.348931 6 C s 175 -4.353144 8 C s
50 -3.678452 3 C px 52 -2.274680 3 C pz
16 -2.240514 2 C s 74 2.239102 4 C s
92 1.930042 4 C dxx 36 -1.905949 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083488D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.435355 7 C s 117 6.268964 6 C s
175 6.264736 8 C s 20 -5.225238 2 C s
78 -5.216525 4 C s 149 -4.392638 7 C pz
176 -4.134351 8 C px 120 3.564523 6 C pz
49 3.290753 3 C s 162 2.969744 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109263D+00
MO Center= 2.1D-01, 8.9D-02, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.083589 2 C s 78 -5.100897 4 C s
2 4.502554 1 H s 99 -4.503334 5 H s
92 4.351536 4 C dxx 36 -3.938174 2 C dxz
39 -3.161116 2 C dzz 16 -3.059405 2 C s
74 3.061353 4 C s 267 -2.289147 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130997D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444766 7 C s 49 -2.899923 3 C s
117 -2.851817 6 C s 175 -2.841888 8 C s
208 2.752057 9 C s 20 2.373099 2 C s
78 2.360464 4 C s 45 1.553153 3 C s
97 -1.522221 4 C dzz 16 -1.461938 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152416D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.570417 2 C s 78 -5.576631 4 C s
16 5.385122 2 C s 74 5.386574 4 C s
49 5.033203 3 C s 92 5.000620 4 C dxx
39 4.812967 2 C dzz 2 -4.075343 1 H s
99 -4.085400 5 H s 68 -3.753984 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175106D+00
MO Center= 5.2D-01, -7.2D-03, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.959042 6 C s 175 -3.959829 8 C s
36 3.217673 2 C dxz 118 3.151968 6 C px
178 3.133958 8 C pz 133 2.741078 6 C dxz
147 2.442065 7 C px 2 -2.372665 1 H s
99 2.360509 5 H s 92 -2.040607 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203863D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.868606 6 C s 175 -4.857726 8 C s
147 2.666317 7 C px 20 2.187353 2 C s
78 -2.177682 4 C s 205 -2.019064 9 C px
149 1.645883 7 C pz 207 -1.248703 9 C pz
176 1.184739 8 C px 118 1.159553 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213078D+00
MO Center= -5.1D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.796949 3 C s 146 5.218142 7 C s
208 4.815918 9 C s 117 -3.930344 6 C s
175 -3.937304 8 C s 142 -2.971357 7 C s
113 2.363625 6 C s 171 2.363698 8 C s
160 -2.339524 7 C dxx 150 -2.077249 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232935D+00
MO Center= 4.2D-01, -3.6D-02, -6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.722905 4 C pz 178 -4.697320 8 C pz
118 -4.461890 6 C px 21 4.111812 2 C px
117 3.192140 6 C s 175 -3.202534 8 C s
147 -3.181993 7 C px 50 3.093897 3 C px
133 -2.905654 6 C dxz 191 2.641255 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259711D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.796973 9 C s 146 -4.141863 7 C s
204 3.608478 9 C s 150 -2.218991 7 C s
53 -1.759405 3 C s 149 -1.751296 7 C pz
176 -1.550869 8 C px 65 1.512767 3 C dxz
226 -1.496407 10 H s 263 1.466288 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287325D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.340974 3 C px 147 -3.022547 7 C px
133 2.773435 6 C dxz 81 2.758825 4 C pz
178 -2.624432 8 C pz 118 -2.455199 6 C px
21 2.406497 2 C px 52 2.066386 3 C pz
78 1.911365 4 C s 20 -1.897500 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351216D+00
MO Center= -2.5D-01, 2.0D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.705404 9 C s 65 -4.753795 3 C dxz
146 -4.034939 7 C s 49 3.847380 3 C s
178 -3.724615 8 C pz 53 -3.674421 3 C s
117 -3.604864 6 C s 175 -3.605135 8 C s
150 -3.550069 7 C s 153 3.378150 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.402967D+00
MO Center= -3.5D-01, 9.6D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783389 19 N px 36 1.689359 2 C dxz
117 1.677784 6 C s 175 -1.683163 8 C s
131 -1.638566 6 C dxx 470 1.574293 20 O s
499 -1.576399 21 O s 194 1.379401 8 C dzz
113 -1.361371 6 C s 171 1.358284 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417320D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.714981 9 C s 65 3.605647 3 C dxz
97 -3.070368 4 C dzz 36 3.035508 2 C dxz
45 2.612075 3 C s 142 -2.615055 7 C s
149 -2.496945 7 C pz 34 -2.372687 2 C dxx
63 2.374317 3 C dxx 131 2.216771 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471859D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.914917 7 C s 208 4.993956 9 C s
162 -4.460770 7 C dxz 49 -3.809236 3 C s
117 -3.305000 6 C s 175 -3.305735 8 C s
204 3.233958 9 C s 133 -3.192908 6 C dxz
142 -2.981093 7 C s 149 2.925920 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475033D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.776471 4 C pz 178 -8.341235 8 C pz
50 8.264964 3 C px 21 7.902412 2 C px
118 -7.548906 6 C px 147 -7.192809 7 C px
52 5.113558 3 C pz 149 -4.450434 7 C pz
23 -3.812022 2 C pz 120 3.546031 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553945D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030712 7 C dxz 133 7.697576 6 C dxz
65 -6.946274 3 C dxz 36 -6.775126 2 C dxz
194 -6.233841 8 C dzz 97 5.405717 4 C dzz
117 5.315411 6 C s 175 5.318640 8 C s
146 -4.928587 7 C s 20 -4.513613 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649630D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.811461 1 H s 99 -4.796606 5 H s
36 -4.053586 2 C dxz 92 3.743732 4 C dxx
20 -3.461700 2 C s 78 3.439586 4 C s
39 -2.693798 2 C dzz 147 2.534941 7 C px
189 2.296238 8 C dxx 133 -2.266139 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664840D+00
MO Center= -5.5D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.916344 2 C s 78 3.926997 4 C s
208 -3.424780 9 C s 92 3.293252 4 C dxx
99 -3.237180 5 H s 2 -3.214284 1 H s
117 -3.188274 6 C s 175 -3.197491 8 C s
68 -3.110420 3 C dzz 39 2.978954 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719687D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303194 13 N s 350 -2.301570 16 N s
117 1.918343 6 C s 175 -1.922952 8 C s
189 -1.876157 8 C dxx 133 1.588044 6 C dxz
136 1.410258 6 C dzz 264 -1.273912 13 N px
180 -1.224054 8 C px 92 -1.213805 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764636D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183929 9 C s 117 -4.238039 6 C s
175 -4.242062 8 C s 162 -3.673448 7 C dxz
20 3.377556 2 C s 78 3.372406 4 C s
133 -3.331875 6 C dxz 437 -3.214643 19 N s
208 3.038147 9 C s 36 2.305322 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784529D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.630408 19 N dxy 452 -1.619579 19 N dxy
64 1.047343 3 C dxy 449 1.028234 19 N dyz
455 -1.018682 19 N dyz 67 0.636937 3 C dyz
35 0.555040 2 C dxy 96 0.546335 4 C dyz
81 -0.413931 4 C pz 292 -0.414479 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798484D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.639680 19 N dyz 455 -1.395809 19 N dyz
146 -1.266787 7 C s 78 -1.215542 4 C s
20 -1.180808 2 C s 49 1.101947 3 C s
446 -1.017427 19 N dxy 117 1.005529 6 C s
175 0.989095 8 C s 452 0.855611 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807152D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.719255 7 C s 20 2.800178 2 C s
78 2.794165 4 C s 117 -2.759886 6 C s
175 -2.764058 8 C s 118 -2.364383 6 C px
437 -2.221814 19 N s 263 -2.123966 13 N s
350 -2.125464 16 N s 36 2.086747 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.837971D+00
MO Center= 6.5D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.451058 3 C s 20 -2.561001 2 C s
78 -2.562612 4 C s 146 -2.436726 7 C s
117 2.056031 6 C s 175 2.057776 8 C s
2 -1.674358 1 H s 99 -1.672696 5 H s
263 1.649319 13 N s 350 1.652347 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856010D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.664470 13 N s 350 -2.663567 16 N s
50 2.541234 3 C px 21 2.426021 2 C px
81 2.360605 4 C pz 118 -2.283775 6 C px
176 -1.831382 8 C px 178 -1.636804 8 C pz
52 1.574456 3 C pz 180 -1.442674 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872519D+00
MO Center= 5.9D-01, -2.3D-02, -9.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.427596 2 C s 78 -4.420472 4 C s
178 -3.594233 8 C pz 147 -3.456980 7 C px
120 3.084885 6 C pz 118 -2.479592 6 C px
149 -2.138161 7 C pz 176 1.660800 8 C px
23 -1.501845 2 C pz 263 -1.443677 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900871D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.160524 7 C s 20 -4.536157 2 C s
78 -4.533522 4 C s 178 2.713920 8 C pz
118 -2.573565 6 C px 437 2.352057 19 N s
52 -2.258992 3 C pz 65 -1.787817 3 C dxz
36 -1.685354 2 C dxz 23 1.594007 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960781D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.975196 7 C s 162 -4.430060 7 C dxz
133 -3.986971 6 C dxz 117 -3.637626 6 C s
175 -3.640782 8 C s 36 3.527097 2 C dxz
65 3.342023 3 C dxz 20 2.816884 2 C s
78 2.814234 4 C s 194 2.644003 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977727D+00
MO Center= 5.9D-01, 2.3D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.405396 7 C s 208 -1.992896 9 C s
412 1.526989 18 O s 325 1.510741 15 O s
270 1.360404 13 N pz 383 -1.267996 17 O s
296 -1.250838 14 O s 355 -1.243931 16 N px
150 1.189686 7 C s 279 -1.167329 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982368D+00
MO Center= -2.7D-01, 3.9D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.874097 13 N pz 296 -1.828639 14 O s
383 1.818587 17 O s 325 1.740911 15 O s
412 -1.726679 18 O s 355 1.710598 16 N px
50 1.415032 3 C px 151 1.347453 7 C px
20 -1.284180 2 C s 78 1.284150 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988853D+00
MO Center= -8.9D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.377777 14 O s 383 -2.375141 17 O s
270 -1.925205 13 N pz 325 -1.896052 15 O s
412 1.892995 18 O s 355 -1.566870 16 N px
356 1.538259 16 N py 269 -1.463899 13 N py
50 -1.361505 3 C px 123 -1.297806 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992883D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166761 19 N py 208 1.146462 9 C s
464 1.105418 20 O py 493 1.091701 21 O py
55 1.033241 3 C py 460 -0.887704 20 O py
489 -0.876492 21 O py 468 -0.840429 20 O py
497 -0.830090 21 O py 472 0.642412 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009053D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -1.962148 21 O s 27 1.951783 2 C pz
470 1.957140 20 O s 83 1.842796 4 C px
50 -1.774698 3 C px 442 -1.694588 19 N px
151 1.666400 7 C px 20 1.516106 2 C s
78 -1.519851 4 C s 122 -1.395778 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028050D+00
MO Center= 2.0D-01, 4.2D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.270249 8 C px 267 -1.848375 13 N s
354 1.846252 16 N s 124 1.806924 6 C pz
122 1.492862 6 C px 442 -1.479045 19 N px
118 -1.452402 6 C px 178 -1.397797 8 C pz
470 1.370141 20 O s 499 -1.371233 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036259D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.751719 9 C s 153 3.433003 7 C pz
150 -2.861696 7 C s 53 -2.734547 3 C s
151 -2.156281 7 C px 49 1.976201 3 C s
85 1.374540 4 C pz 121 1.330344 6 C s
179 1.329173 8 C s 146 -1.304705 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049936D+00
MO Center= -1.1D+00, 8.7D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.296170 19 N px 470 -4.232705 20 O s
499 4.240306 21 O s 85 2.812106 4 C pz
25 2.744716 2 C px 444 2.648388 19 N pz
180 -2.555436 8 C px 124 -2.410532 6 C pz
54 -2.025719 3 C px 20 -1.281795 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053838D+00
MO Center= 5.7D-01, -2.2D-01, -8.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.961535 13 N s 354 2.934239 16 N s
133 2.246945 6 C dxz 208 2.237891 9 C s
180 -2.167409 8 C px 124 2.125135 6 C pz
176 2.011948 8 C px 149 1.840180 7 C pz
36 -1.647805 2 C dxz 120 -1.654125 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056337D+00
MO Center= 1.5D-01, -1.9D-01, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.869160 6 C pz 267 1.860401 13 N s
354 1.866223 16 N s 56 1.720913 3 C pz
180 -1.693052 8 C px 204 -1.540168 9 C s
208 1.448613 9 C s 263 -1.294833 13 N s
437 -1.295184 19 N s 350 -1.283953 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075343D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.720224 13 N s 354 -3.723984 16 N s
180 -2.263722 8 C px 124 -2.129655 6 C pz
120 1.949042 6 C pz 263 -1.944928 13 N s
350 1.946346 16 N s 296 -1.851180 14 O s
383 1.854102 17 O s 20 1.728925 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096013D+00
MO Center= 7.1D-01, 1.9D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.050034 6 C dxz 189 -1.885566 8 C dxx
118 -1.533991 6 C px 147 -1.520000 7 C px
136 1.475291 6 C dzz 25 1.437879 2 C px
143 -1.390574 7 C px 178 -1.349298 8 C pz
264 -1.325955 13 N px 180 -1.294135 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110888D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.739125 9 C s 153 4.533473 7 C pz
441 -4.001650 19 N s 53 -3.214011 3 C s
151 -2.830702 7 C px 150 -2.441024 7 C s
162 2.170633 7 C dxz 437 2.087414 19 N s
65 1.822479 3 C dxz 133 1.827493 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131684D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.457383 9 C s 162 -5.394764 7 C dxz
133 -4.388948 6 C dxz 65 4.171146 3 C dxz
441 -3.741738 19 N s 36 3.602067 2 C dxz
194 3.588186 8 C dzz 53 -3.503570 3 C s
153 3.329125 7 C pz 20 3.163249 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136298D+00
MO Center= 9.5D-01, 7.5D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528063 13 N s 354 -3.544675 16 N s
350 2.045755 16 N s 263 -2.020968 13 N s
325 -1.934867 15 O s 412 1.932941 18 O s
180 -1.720614 8 C px 176 1.621276 8 C px
120 1.425753 6 C pz 124 -1.389828 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163783D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612326 13 N s 350 2.603862 16 N s
208 2.587800 9 C s 437 2.575149 19 N s
267 -1.935774 13 N s 354 -1.925782 16 N s
65 -1.735940 3 C dxz 16 1.725949 2 C s
74 1.725050 4 C s 142 1.682954 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264308D+00
MO Center= 4.2D-02, -5.7D-02, -7.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.644888 13 N s 350 -3.642922 16 N s
267 -2.910766 13 N s 354 2.907230 16 N s
94 2.783509 4 C dxz 77 2.637314 4 C pz
17 2.532064 2 C px 46 2.429637 3 C px
191 2.392805 8 C dxz 133 -1.902712 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270004D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.593332 13 N s 350 -3.584271 16 N s
267 -2.628463 13 N s 354 2.621537 16 N s
191 -2.559359 8 C dxz 143 2.513101 7 C px
178 2.485819 8 C pz 120 -2.405827 6 C pz
147 2.371672 7 C px 114 2.317555 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303504D+00
MO Center= -8.4D-01, 3.6D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.128995 19 N s 52 -4.380606 3 C pz
146 4.314533 7 C s 45 -3.744370 3 C s
263 -3.714740 13 N s 350 -3.726383 16 N s
149 3.480186 7 C pz 20 -3.436149 2 C s
65 -3.419149 3 C dxz 78 -3.430740 4 C s
Vector 435 Occ=0.000000D+00 E= 5.335999D+00
MO Center= 4.1D-01, -2.4D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.108338 13 N dxz 191 1.665831 8 C dxz
270 1.363817 13 N pz 296 -1.279274 14 O s
383 1.279858 17 O s 278 1.194514 13 N dxy
355 1.150681 16 N px 368 1.152008 16 N dyz
325 1.138417 15 O s 412 -1.141343 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387527D+00
MO Center= 7.2D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.646015 7 C s 204 -2.642190 9 C s
191 1.862768 8 C dxz 437 1.838609 19 N s
279 1.686459 13 N dxz 142 -1.642634 7 C s
441 -1.426680 19 N s 263 -1.320253 13 N s
350 -1.320568 16 N s 131 1.305492 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427911D+00
MO Center= 6.7D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.472522 13 N s 350 -3.466121 16 N s
120 -2.842116 6 C pz 176 -2.837563 8 C px
264 -2.327036 13 N px 366 -1.949164 16 N dxz
353 -1.895677 16 N pz 20 -1.624800 2 C s
78 1.617723 4 C s 113 1.410360 6 C s
Vector 438 Occ=0.000000D+00 E= 5.442141D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.377669 7 C s 117 3.326771 6 C s
162 3.323465 7 C dxz 175 3.325037 8 C s
149 -3.177150 7 C pz 133 3.083062 6 C dxz
204 -3.031563 9 C s 20 -2.841163 2 C s
78 -2.848851 4 C s 176 -2.783604 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480662D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.128347 3 C dxz 453 -3.870702 19 N dxz
208 -2.761572 9 C s 52 -2.632983 3 C pz
146 2.608211 7 C s 440 -2.514002 19 N pz
49 1.845406 3 C s 50 1.625532 3 C px
438 1.555310 19 N px 56 -1.538146 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594629D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873738 2 C dxz 63 -2.866957 3 C dxx
65 2.861143 3 C dxz 68 2.869954 3 C dzz
20 -2.600610 2 C s 78 2.593654 4 C s
16 2.394468 2 C s 74 -2.392913 4 C s
92 -2.285148 4 C dxx 451 -2.190046 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.208960D+00
MO Center= 6.6D-01, -5.2D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 2.015677 16 N s 263 1.994359 13 N s
208 1.502864 9 C s 346 -1.442027 16 N s
259 -1.426108 13 N s 146 1.379924 7 C s
49 -1.354341 3 C s 153 1.223142 7 C pz
282 -1.156544 13 N dzz 117 -1.052253 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216212D+00
MO Center= 7.1D-01, -3.5D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.921096 13 N s 350 -1.898313 16 N s
259 -1.430560 13 N s 346 1.414340 16 N s
282 -1.169464 13 N dzz 367 0.962104 16 N dyy
280 -0.936912 13 N dyy 364 0.919247 16 N dxx
281 -0.898957 13 N dyz 376 -0.865557 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304416D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817813 3 C dxz 63 2.227031 3 C dxx
97 -1.992293 4 C dzz 453 -1.998447 19 N dxz
208 -1.927036 9 C s 451 -1.923543 19 N dxx
437 1.913900 19 N s 16 -1.793327 2 C s
74 -1.796380 4 C s 433 -1.715077 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375420D+00
MO Center= 5.3D-01, -5.2D-02, -9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.326341 13 N pz 348 -1.233514 16 N py
261 1.158877 13 N py 279 1.138906 13 N dxz
383 1.115799 17 O s 296 -1.097692 14 O s
347 1.091713 16 N px 412 -1.007614 18 O s
325 0.987606 15 O s 394 -0.955376 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375922D+00
MO Center= 7.4D-01, -3.6D-02, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.389748 13 N pz 279 1.247861 13 N dxz
348 1.242583 16 N py 261 1.207798 13 N py
208 1.198295 9 C s 347 -1.124645 16 N px
325 1.044643 15 O s 412 1.026749 18 O s
296 -0.993704 14 O s 394 0.984342 17 O dxy
Vector 446 Occ=0.000000D+00 E= 6.391659D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.149244 19 N px 50 2.061112 3 C px
438 -1.646780 19 N px 470 1.539889 20 O s
499 -1.539423 21 O s 492 -1.507804 21 O px
20 -1.347381 2 C s 78 1.345768 4 C s
436 -1.331301 19 N pz 509 -1.306379 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687466D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.362862 21 O dyz 475 1.309465 20 O dxy
513 -0.657528 21 O dyz 481 -0.622080 20 O dxy
478 -0.433550 20 O dyz 484 0.228690 20 O dyz
504 0.198231 21 O dxy 383 0.193439 17 O s
296 -0.191900 14 O s 270 0.160623 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710786D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.335786 21 O dyz 475 -1.032679 20 O dxy
478 0.916316 20 O dyz 513 -0.688561 21 O dyz
152 -0.563504 7 C py 481 0.550033 20 O dxy
123 0.500919 6 C py 181 0.498231 8 C py
484 -0.437482 20 O dyz 412 -0.379274 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720416D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.094796 3 C s 146 -1.960632 7 C s
208 1.573561 9 C s 204 1.383638 9 C s
20 -0.962634 2 C s 78 -0.964100 4 C s
53 -0.778832 3 C s 267 0.776213 13 N s
354 0.775930 16 N s 150 -0.752064 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731529D+00
MO Center= 4.9D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620731 3 C px 81 1.534289 4 C pz
21 1.507881 2 C px 118 -1.279982 6 C px
178 -1.079442 8 C pz 52 1.003180 3 C pz
20 -0.909938 2 C s 78 0.910121 4 C s
147 -0.836978 7 C px 263 0.802780 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763603D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.776029 2 C s 78 -0.776143 4 C s
266 0.733731 13 N pz 417 0.712599 18 O dxy
178 -0.667822 8 C pz 418 -0.606671 18 O dxz
321 0.596194 15 O s 351 0.598464 16 N px
408 -0.595742 18 O s 330 0.585251 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775654D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.675817 9 C s 204 2.123299 9 C s
150 -1.896793 7 C s 153 1.884126 7 C pz
53 -1.777653 3 C s 151 -1.155124 7 C px
178 1.153528 8 C pz 118 -1.097136 6 C px
20 -1.047901 2 C s 78 -1.047807 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791904D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.004349 3 C s 267 -1.917357 13 N s
354 -1.917079 16 N s 20 -1.422395 2 C s
78 -1.428051 4 C s 117 1.421285 6 C s
175 1.419021 8 C s 52 -0.961188 3 C pz
441 -0.954629 19 N s 146 0.856278 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797457D+00
MO Center= 5.5D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058331 13 N s 354 -2.058502 16 N s
81 -1.511619 4 C pz 50 -1.434014 3 C px
21 -1.277829 2 C px 120 -1.200317 6 C pz
176 -0.973943 8 C px 52 -0.889697 3 C pz
23 0.818998 2 C pz 263 0.814996 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807201D+00
MO Center= -1.5D+00, 6.1D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.800147 7 C s 117 -2.036800 6 C s
175 -2.033583 8 C s 441 1.806702 19 N s
208 -1.294119 9 C s 176 1.175970 8 C px
149 1.156867 7 C pz 120 -0.985481 6 C pz
52 -0.937886 3 C pz 65 0.834795 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810554D+00
MO Center= 8.8D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.291647 6 C px 354 1.145022 16 N s
267 -1.136299 13 N s 178 1.030188 8 C pz
205 0.903483 9 C px 331 0.856709 15 O dxz
176 0.806120 8 C px 147 0.743664 7 C px
21 -0.694561 2 C px 350 0.652859 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833365D+00
MO Center= 8.3D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.564686 9 C s 204 3.781496 9 C s
150 -1.991303 7 C s 53 -1.876135 3 C s
78 1.420367 4 C s 20 1.364244 2 C s
149 1.350014 7 C pz 267 -1.211174 13 N s
354 -1.207456 16 N s 120 -1.134801 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837511D+00
MO Center= -1.5D+00, -2.4D-03, 2.4D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.791669 2 C s 78 -3.768653 4 C s
50 -2.322969 3 C px 438 1.918828 19 N px
175 -1.619074 8 C s 117 1.606607 6 C s
52 -1.436817 3 C pz 120 1.432240 6 C pz
466 -1.340659 20 O s 495 1.344564 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890219D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.395089 21 O dxy 478 1.339871 20 O dyz
510 -1.009905 21 O dxy 484 -0.963062 20 O dyz
452 -0.706734 19 N dxy 475 0.440415 20 O dxy
455 -0.435835 19 N dyz 481 -0.337008 20 O dxy
78 0.243940 4 C s 64 0.228963 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919243D+00
MO Center= 7.6D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.332838 3 C s 204 1.164808 9 C s
133 0.923899 6 C dxz 162 0.834452 7 C dxz
208 0.822728 9 C s 146 -0.662815 7 C s
331 0.663996 15 O dxz 330 -0.569569 15 O dxy
418 0.572407 18 O dxz 420 0.553957 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922909D+00
MO Center= 6.4D-01, 8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135754 6 C s 175 -1.136817 8 C s
81 0.912470 4 C pz 50 0.887290 3 C px
21 0.799426 2 C px 331 0.565872 15 O dxz
301 0.558789 14 O dxy 52 0.550759 3 C pz
387 0.530938 17 O dxx 147 0.491100 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927510D+00
MO Center= -1.8D+00, 3.2D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.355656 21 O dxy 478 -1.052565 20 O dyz
475 -0.930101 20 O dxy 510 -0.930777 21 O dxy
484 0.722478 20 O dyz 481 0.640980 20 O dxy
439 0.543550 19 N py 507 0.361694 21 O dyz
455 0.317986 19 N dyz 55 0.309586 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952506D+00
MO Center= 7.1D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473408 7 C s 178 1.537931 8 C pz
118 -1.478904 6 C px 78 -1.299497 4 C s
20 -1.282177 2 C s 266 -0.701511 13 N pz
351 0.580574 16 N px 208 0.548328 9 C s
120 0.514810 6 C pz 418 0.513961 18 O dxz
Vector 464 Occ=0.000000D+00 E= 6.954720D+00
MO Center= 7.3D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.564387 8 C pz 20 2.436651 2 C s
78 -2.424651 4 C s 147 -2.288418 7 C px
118 -2.183290 6 C px 149 -1.417947 7 C pz
120 1.340169 6 C pz 81 0.806579 4 C pz
23 -0.739750 2 C pz 266 0.643810 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010192D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.231088 21 O dxz 438 1.034199 19 N px
511 -0.874061 21 O dxz 50 -0.793974 3 C px
476 -0.785393 20 O dxz 466 -0.644669 20 O s
495 0.644330 21 O s 440 0.639484 19 N pz
20 0.589925 2 C s 78 -0.585722 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021742D+00
MO Center= 2.1D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.331822 2 C s 78 -2.336857 4 C s
178 -2.190192 8 C pz 147 -1.819657 7 C px
118 -1.667991 6 C px 120 1.578192 6 C pz
149 -1.125692 7 C pz 23 -1.030709 2 C pz
81 0.908635 4 C pz 79 -0.698670 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028494D+00
MO Center= 6.8D-01, 3.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.801052 7 C s 20 -2.141201 2 C s
78 -2.139045 4 C s 178 2.003234 8 C pz
118 -1.777500 6 C px 120 0.925352 6 C pz
23 0.874717 2 C pz 49 0.780122 3 C s
204 -0.782771 9 C s 52 -0.729730 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122738D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.658935 7 C s 264 1.244520 13 N px
263 -1.075710 13 N s 350 -1.077655 16 N s
353 -1.046877 16 N pz 176 0.992388 8 C px
118 -0.948379 6 C px 389 -0.692389 17 O dxz
351 -0.686289 16 N px 149 0.682467 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137402D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.841964 13 N s 350 1.842400 16 N s
120 1.806952 6 C pz 176 1.528616 8 C px
264 1.504136 13 N px 147 -1.400085 7 C px
20 1.382447 2 C s 78 -1.379895 4 C s
353 1.239242 16 N pz 178 -0.983751 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180828D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.648355 19 N s 52 -2.997154 3 C pz
146 2.675469 7 C s 440 -2.298166 19 N pz
20 -2.122020 2 C s 78 -2.124535 4 C s
50 1.854537 3 C px 441 1.750647 19 N s
118 -1.711734 6 C px 178 1.517439 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358973D+00
MO Center= 9.6D-02, -3.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 3.101130 18 O s 321 3.080745 15 O s
208 -2.758730 9 C s 466 1.788370 20 O s
495 1.782186 21 O s 441 1.694874 19 N s
153 -1.667019 7 C pz 53 1.428918 3 C s
437 -1.370664 19 N s 353 1.342262 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363210D+00
MO Center= 9.0D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.365883 15 O s 408 -3.321870 18 O s
292 -2.220282 14 O s 379 2.155511 17 O s
266 1.804323 13 N pz 352 -1.660195 16 N py
265 1.650571 13 N py 353 -1.281475 16 N pz
351 1.253613 16 N px 411 -1.206971 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363957D+00
MO Center= -1.0D-01, 3.3D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.270216 17 O s 292 3.232936 14 O s
208 -2.231730 9 C s 146 -1.813308 7 C s
466 1.610594 20 O s 495 1.614324 21 O s
351 1.556705 16 N px 266 -1.424841 13 N pz
153 -1.408315 7 C pz 267 1.411114 13 N s
Vector 474 Occ=0.000000D+00 E= 7.378844D+00
MO Center= -4.3D-01, -5.8D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.435774 19 N s 466 2.139713 20 O s
495 2.142582 21 O s 208 -1.919203 9 C s
321 -1.793892 15 O s 408 -1.800037 18 O s
146 1.700332 7 C s 153 -1.637639 7 C pz
292 -1.623335 14 O s 52 -1.614939 3 C pz
Vector 475 Occ=0.000000D+00 E= 7.392325D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.064157 14 O s 379 -3.068668 17 O s
267 2.675430 13 N s 354 -2.679728 16 N s
264 -1.877391 13 N px 120 -1.835272 6 C pz
176 -1.772563 8 C px 117 1.652043 6 C s
175 -1.647596 8 C s 20 -1.639137 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428356D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.277938 20 O s 495 -5.276830 21 O s
438 -4.715162 19 N px 50 4.392037 3 C px
20 -3.598519 2 C s 78 3.597507 4 C s
440 -2.914212 19 N pz 52 2.719104 3 C pz
21 2.077739 2 C px 496 -2.085705 21 O px
Vector 477 Occ=0.000000D+00 E= 8.542021D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.621798 2 C s 74 3.621678 4 C s
49 3.473178 3 C s 142 3.085260 7 C s
267 -2.872987 13 N s 354 -2.873340 16 N s
117 2.704255 6 C s 175 2.703845 8 C s
45 2.618847 3 C s 208 -2.282063 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651961D+00
MO Center= 3.6D-02, 9.1D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.335982 7 C s 49 -3.440644 3 C s
45 -3.136240 3 C s 441 2.706356 19 N s
146 2.632216 7 C s 16 -2.128107 2 C s
74 -2.131657 4 C s 113 2.101889 6 C s
171 2.103207 8 C s 157 -2.053015 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662543D+00
MO Center= -9.6D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.402505 2 C s 74 -3.401314 4 C s
267 -3.264284 13 N s 354 3.266214 16 N s
113 -3.228520 6 C s 171 3.227160 8 C s
117 -3.208798 6 C s 175 3.207399 8 C s
180 2.467595 8 C px 20 2.180440 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819765D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228434 9 C s 204 8.771320 9 C s
200 5.884017 9 C s 150 -5.490573 7 C s
53 -4.925198 3 C s 153 3.641028 7 C pz
212 -3.088020 9 C dxx 215 -3.099376 9 C dyy
217 -3.078874 9 C dzz 218 -2.780951 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876923D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773636 3 C s 146 6.508183 7 C s
117 -3.753631 6 C s 175 -3.727867 8 C s
45 3.445660 3 C s 441 -2.942654 19 N s
204 -2.922563 9 C s 142 2.687997 7 C s
20 -2.502452 2 C s 78 -2.476167 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882791D+00
MO Center= -9.9D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.078264 2 C s 78 -5.090912 4 C s
117 5.020109 6 C s 175 -5.041678 8 C s
16 2.863088 2 C s 74 -2.870473 4 C s
113 2.835599 6 C s 171 -2.844249 8 C s
92 1.731976 4 C dxx 189 1.704323 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011660D+00
MO Center= -5.2D-02, 1.6D-02, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.582122 3 C s 146 7.447806 7 C s
20 7.353031 2 C s 78 7.352371 4 C s
117 -7.293037 6 C s 175 -7.293120 8 C s
204 -2.265319 9 C s 16 2.161307 2 C s
74 2.161085 4 C s 45 -2.071347 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267004D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.193071 19 N s 433 5.565017 19 N s
208 -3.587480 9 C s 263 -2.830519 13 N s
350 -2.844123 16 N s 259 -2.732725 13 N s
346 -2.745346 16 N s 448 -2.677862 19 N dyy
445 -2.654218 19 N dxx 450 -2.666592 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.173011 13 N s 350 -5.166273 16 N s
259 4.780683 13 N s 346 -4.774405 16 N s
271 -2.293768 13 N dxx 274 -2.291477 13 N dyy
276 -2.280194 13 N dzz 358 2.282418 16 N dxx
361 2.287869 16 N dyy 363 2.286171 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.7D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.313038 19 N s 263 4.206749 13 N s
350 4.205376 16 N s 259 3.955636 13 N s
346 3.954681 16 N s 433 3.815762 19 N s
271 -1.887198 13 N dxx 274 -1.889406 13 N dyy
276 -1.881530 13 N dzz 358 -1.882976 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775127D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.618492 13 N s 354 -4.641135 16 N s
288 3.995111 14 O s 375 -4.011067 17 O s
292 3.825139 14 O s 379 -3.840226 17 O s
317 3.549335 15 O s 404 -3.560652 18 O s
321 3.266280 15 O s 408 -3.277393 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776128D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702917 13 N s 354 4.681488 16 N s
288 4.010063 14 O s 375 3.993131 17 O s
292 3.780467 14 O s 379 3.764166 17 O s
317 3.528313 15 O s 404 3.512864 18 O s
321 3.337903 15 O s 408 3.323438 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779417D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318280 19 N s 462 5.317701 20 O s
491 5.316125 21 O s 466 5.129408 20 O s
495 5.127652 21 O s 470 -4.541755 20 O s
499 -4.545719 21 O s 208 3.475832 9 C s
153 2.991827 7 C pz 56 -2.924080 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.781880 15 O s 412 -4.785839 18 O s
296 4.443068 14 O s 383 4.445996 17 O s
321 4.389502 15 O s 408 4.393715 18 O s
317 3.911619 15 O s 404 3.915036 18 O s
292 -3.889276 14 O s 379 -3.892637 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797689D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.598991 15 O s 412 -5.597694 18 O s
296 -5.074195 14 O s 383 5.072227 17 O s
321 -4.443303 15 O s 408 4.442179 18 O s
292 3.908108 14 O s 317 -3.899922 15 O s
379 -3.906360 17 O s 404 3.899017 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798558D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873026 20 O s 499 -7.873864 21 O s
466 -6.164135 20 O s 495 6.163437 21 O s
442 -5.522754 19 N px 462 -5.186004 20 O s
491 5.185550 21 O s 444 -3.413718 19 N pz
474 2.348291 20 O dxx 477 2.349998 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518309D+01
MO Center= 1.4D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164475 8 C s
49 5.129111 3 C s 16 3.733028 2 C s
74 3.732670 4 C s 142 3.253788 7 C s
267 -3.131952 13 N s 354 -3.132720 16 N s
194 -2.531513 8 C dzz 131 -2.177327 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570767D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092751 9 C s 208 7.930544 9 C s
146 -7.684778 7 C s 200 4.140171 9 C s
196 -3.898103 9 C s 150 -3.851354 7 C s
53 -3.632611 3 C s 49 -3.386192 3 C s
218 -3.025567 9 C dxx 221 -2.916695 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597140D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.194040 2 C s 78 -5.191802 4 C s
117 3.871877 6 C s 175 -3.875049 8 C s
16 3.618641 2 C s 74 -3.619807 4 C s
12 -2.992762 2 C s 70 2.993489 4 C s
92 2.527804 4 C dxx 39 -2.468973 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607188D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.738180 9 C s 142 4.322260 7 C s
49 3.992414 3 C s 150 -4.003486 7 C s
20 -3.622559 2 C s 78 -3.621485 4 C s
146 3.442245 7 C s 200 3.430584 9 C s
204 3.182685 9 C s 53 -3.091069 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631050D+01
MO Center= 1.2D-01, 7.3D-03, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.482958 6 C s 175 -5.330595 8 C s
113 4.060670 6 C s 171 -3.883957 8 C s
354 -3.698056 16 N s 267 3.540040 13 N s
109 -3.075622 6 C s 167 2.951105 8 C s
16 -2.597376 2 C s 136 -2.592927 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631201D+01
MO Center= -3.6D-01, 1.9D-02, 6.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.863662 3 C s 45 4.892114 3 C s
441 -4.400682 19 N s 41 -3.846976 3 C s
68 -2.959226 3 C dzz 142 -2.788011 7 C s
63 -2.757894 3 C dxx 66 -2.531738 3 C dyy
60 -2.452882 3 C dyy 78 -2.340446 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677478D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.195957 6 C s 175 5.194250 8 C s
146 -4.689027 7 C s 20 -3.963488 2 C s
78 -3.964108 4 C s 208 -3.463023 9 C s
16 -3.357511 2 C s 74 -3.357423 4 C s
113 3.239507 6 C s 171 3.239447 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098724D+01
MO Center= -9.8D-01, 1.9D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205101 19 N s 433 4.610429 19 N s
208 -4.325079 9 C s 429 -3.824210 19 N s
263 -2.874966 13 N s 350 -2.884024 16 N s
454 -2.395487 19 N dyy 456 -2.375410 19 N dzz
451 -2.309134 19 N dxx 153 -2.297220 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.104362D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.890526 13 N s 350 -5.886344 16 N s
259 3.853030 13 N s 346 -3.850073 16 N s
255 -3.191862 13 N s 342 3.189456 16 N s
277 -2.030580 13 N dxx 369 2.023501 16 N dzz
364 1.952958 16 N dxx 282 -1.940799 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124370D+01
MO Center= -3.4D-03, -1.3D-02, 4.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048957 13 N s 350 5.048321 16 N s
437 4.768715 19 N s 259 3.321306 13 N s
346 3.321096 16 N s 433 2.894381 19 N s
255 -2.717082 13 N s 342 -2.716845 16 N s
429 -2.395010 19 N s 49 -1.908241 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741949D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.105366 13 N s 354 -5.125899 16 N s
292 3.946221 14 O s 379 -3.958265 17 O s
296 -3.600061 14 O s 383 3.611383 17 O s
321 3.173719 15 O s 408 -3.181037 18 O s
288 2.805157 14 O s 375 -2.813742 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748151D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.295030 13 N s 354 5.276969 16 N s
292 3.926210 14 O s 379 3.913638 17 O s
321 3.240017 15 O s 408 3.229311 18 O s
296 -3.204305 14 O s 383 -3.192452 17 O s
325 -2.898895 15 O s 412 -2.890035 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763984D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318856 19 N s 466 5.205923 20 O s
495 5.206743 21 O s 470 -4.953355 20 O s
499 -4.961134 21 O s 208 4.159007 9 C s
462 3.671487 20 O s 491 3.671826 21 O s
153 3.512312 7 C pz 56 -3.288987 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821369D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.480728 15 O s 412 5.485701 18 O s
296 -4.906114 14 O s 383 -4.910036 17 O s
321 -4.679290 15 O s 408 -4.684347 18 O s
292 3.934772 14 O s 379 3.939111 17 O s
270 2.871616 13 N pz 317 -2.781882 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832605D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.350892 15 O s 412 -6.354837 18 O s
296 -5.613183 14 O s 383 5.615038 17 O s
321 -4.672852 15 O s 408 4.675949 18 O s
292 3.942329 14 O s 379 -3.943419 17 O s
270 3.612271 13 N pz 356 -3.306632 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834852D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.826412 20 O s 499 -8.824432 21 O s
466 -6.346623 20 O s 495 6.342829 21 O s
442 -6.261938 19 N px 444 -3.871171 19 N pz
462 -3.556881 20 O s 491 3.554352 21 O s
458 3.094687 20 O s 487 -3.092650 21 O s
center of mass
--------------
x = -0.02898715 y = -0.00255510 z = 0.04664923
moments of inertia (a.u.)
------------------
3426.769999520409 192.911445855421 93.738372120821
192.911445855421 6484.947125948527 -65.771305787652
93.738372120821 -65.771305787652 3318.005578687050
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 0.342760 0.171380 0.171380 0.000000
1 0 1 0 0.040562 0.020281 0.020281 -0.000000
1 0 0 1 -0.548073 -0.274036 -0.274036 -0.000000
2 2 0 0 -80.807318 -852.806937 -852.806937 1624.806556
2 1 1 0 2.071580 49.366290 49.366290 -96.661000
2 1 0 1 -2.548521 31.443702 31.443702 -65.435925
2 0 2 0 -66.873477 -67.311496 -67.311496 67.749515
2 0 1 1 -2.058865 -16.966788 -16.966788 31.874711
2 0 0 2 -78.512687 -888.076755 -888.076755 1697.640822
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036400 -0.071507 4.396221 0.000008 0.000014 0.000010
2 C 1.065638 -0.040893 2.605610 0.000006 -0.000025 0.000016
3 C -1.541257 0.054544 2.495441 0.000040 0.000005 -0.000001
4 C -2.803375 0.154387 0.212098 -0.000023 0.000004 0.000019
5 H -4.835808 0.274570 0.144733 -0.000009 -0.000014 -0.000010
6 C -1.385865 0.098121 -1.985967 0.000021 -0.000004 0.000012
7 C 1.263117 -0.012143 -2.042827 0.000009 0.000003 -0.000004
8 C 2.395853 -0.092547 0.353710 -0.000023 0.000006 -0.000012
9 C 2.761314 0.114543 -4.454193 -0.000009 0.000004 0.000003
10 H 3.116350 -1.778417 -5.180573 0.000007 0.000004 -0.000004
11 H 1.740900 1.151414 -5.900132 0.000003 0.000001 -0.000006
12 H 4.580438 1.009660 -4.143239 0.000001 -0.000001 -0.000007
13 N 5.178466 -0.260861 0.606452 0.000019 -0.000027 -0.000015
14 O 6.151855 0.981394 2.291091 0.000021 0.000010 0.000012
15 O 6.292798 -1.665415 -0.848770 -0.000005 0.000008 0.000009
16 N -2.858410 0.144345 -4.365973 0.000029 -0.000028 -0.000033
17 O -4.704203 1.529360 -4.426150 -0.000041 0.000029 -0.000013
18 O -2.155613 -1.240085 -6.075262 0.000004 0.000004 0.000015
19 N -3.009626 0.071073 4.870490 0.000003 0.000009 0.000016
20 O -1.818524 -0.016640 6.846259 -0.000009 -0.000010 -0.000049
21 O -5.309294 0.170924 4.688205 -0.000050 0.000008 0.000041
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 35.39 |
----------------------------------------
| WALL | 0.03 | 38.87 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -885.34195862 0.0D+00 0.00005 0.00001 0.00000 0.00000 357.7
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07796 0.00001
2 Stretch 2 3 1.38166 0.00003
3 Stretch 2 8 1.38430 0.00002
4 Stretch 3 4 1.38161 0.00002
5 Stretch 3 19 1.47765 0.00004
6 Stretch 4 5 1.07799 0.00001
7 Stretch 4 6 1.38438 0.00003
8 Stretch 6 7 1.40332 0.00001
9 Stretch 6 16 1.48122 0.00003
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50377 0.00001
12 Stretch 8 13 1.48124 0.00004
13 Stretch 9 10 1.08925 -0.00000
14 Stretch 9 11 1.08541 0.00000
15 Stretch 9 12 1.08541 -0.00000
16 Stretch 13 14 1.22155 0.00002
17 Stretch 13 15 1.22195 -0.00001
18 Stretch 16 17 1.22157 0.00005
19 Stretch 16 18 1.22196 -0.00001
20 Stretch 19 20 1.22171 -0.00005
21 Stretch 19 21 1.22189 0.00005
22 Bend 1 2 3 120.89370 0.00000
23 Bend 1 2 8 120.93505 -0.00000
24 Bend 2 3 4 121.39649 -0.00000
25 Bend 2 3 19 119.29857 -0.00001
26 Bend 2 8 7 124.06450 0.00000
27 Bend 2 8 13 115.40162 0.00000
28 Bend 3 2 8 118.17119 -0.00000
29 Bend 3 4 5 120.89603 0.00001
30 Bend 3 4 6 118.16771 -0.00001
31 Bend 3 19 20 117.15355 -0.00003
32 Bend 3 19 21 117.18264 0.00004
33 Bend 4 3 19 119.30306 0.00001
34 Bend 4 6 7 124.06663 0.00001
35 Bend 4 6 16 115.40421 0.00001
36 Bend 5 4 6 120.93624 -0.00000
37 Bend 6 7 8 114.11357 0.00001
38 Bend 6 7 9 122.88672 -0.00001
39 Bend 6 16 17 116.91830 0.00001
40 Bend 6 16 18 117.34697 -0.00001
41 Bend 7 6 16 120.52789 -0.00002
42 Bend 7 8 13 120.53257 -0.00001
43 Bend 7 9 10 110.44966 0.00000
44 Bend 7 9 11 111.00470 0.00000
45 Bend 7 9 12 111.00160 0.00000
46 Bend 8 7 9 122.88746 0.00000
47 Bend 8 13 14 116.91832 0.00001
48 Bend 8 13 15 117.34819 -0.00000
49 Bend 10 9 11 107.57340 -0.00000
50 Bend 10 9 12 107.56901 -0.00000
51 Bend 11 9 12 109.11608 -0.00000
52 Bend 14 13 15 125.71498 -0.00001
53 Bend 17 16 18 125.71621 -0.00000
54 Bend 20 19 21 125.66380 -0.00001
55 Torsion 1 2 3 4 178.46044 -0.00000
56 Torsion 1 2 3 19 -1.03667 -0.00000
57 Torsion 1 2 8 7 -178.81881 0.00000
58 Torsion 1 2 8 13 1.59669 0.00001
59 Torsion 2 3 4 5 -178.48618 -0.00001
60 Torsion 2 3 4 6 1.45671 -0.00000
61 Torsion 2 3 19 20 -0.40962 -0.00001
62 Torsion 2 3 19 21 179.59968 -0.00000
63 Torsion 2 8 7 6 -0.70856 -0.00000
64 Torsion 2 8 7 9 175.53801 -0.00000
65 Torsion 2 8 13 14 -39.82044 -0.00000
66 Torsion 2 8 13 15 138.70518 -0.00000
67 Torsion 3 2 8 7 1.09320 -0.00000
68 Torsion 3 2 8 13 -178.49130 0.00000
69 Torsion 3 4 6 7 -1.10414 0.00000
70 Torsion 3 4 6 16 178.48571 -0.00000
71 Torsion 4 3 2 8 -1.45161 0.00000
72 Torsion 4 3 19 20 -179.91737 -0.00001
73 Torsion 4 3 19 21 0.09193 -0.00000
74 Torsion 4 6 7 8 0.71418 0.00000
75 Torsion 4 6 7 9 -175.53242 0.00000
76 Torsion 4 6 16 17 39.83695 0.00000
77 Torsion 4 6 16 18 -138.68811 0.00000
78 Torsion 5 4 3 19 1.01091 -0.00000
79 Torsion 5 4 6 7 178.83872 0.00000
80 Torsion 5 4 6 16 -1.57143 0.00000
81 Torsion 6 4 3 19 -179.04620 -0.00000
82 Torsion 6 7 8 13 178.85570 -0.00000
83 Torsion 6 7 9 10 -92.06770 -0.00000
84 Torsion 6 7 9 11 27.16401 0.00000
85 Torsion 6 7 9 12 148.70807 -0.00000
86 Torsion 7 6 16 17 -140.55748 0.00000
87 Torsion 7 6 16 18 40.91746 -0.00000
88 Torsion 7 8 13 14 140.57917 -0.00000
89 Torsion 7 8 13 15 -40.89522 0.00000
90 Torsion 8 2 3 19 179.05128 0.00000
91 Torsion 8 7 6 16 -178.85571 0.00000
92 Torsion 8 7 9 10 92.01251 -0.00000
93 Torsion 8 7 9 11 -148.75578 -0.00000
94 Torsion 8 7 9 12 -27.21172 -0.00000
95 Torsion 9 7 6 16 4.89769 0.00000
96 Torsion 9 7 8 13 -4.89773 -0.00000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
NWChem DFT Module
-----------------
swnc: ovcb 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
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 360.0
Time prior to 1st pass: 360.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247424
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419582820 -1.99D+03 6.23D-06 3.49D-06 371.2
d= 0,ls=0.0,diis 2 -885.3419583510 -6.90D-08 3.91D-06 5.24D-06 382.3
Total DFT energy = -885.341958351029
One electron energy = -3391.783924839128
Coulomb energy = 1517.754813400341
Exchange-Corr. energy = -111.947943258856
Nuclear repulsion energy = 1100.635096346614
Numeric. integr. density = 116.000046390648
Total iterative time = 22.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920663D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552604 18 O s 400 0.463192 18 O s
412 -0.052180 18 O s 408 0.044061 18 O s
354 0.030835 16 N s
Vector 2 Occ=2.000000D+00 E=-1.920660D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552585 15 O s 313 0.463176 15 O s
325 -0.052188 15 O s 321 0.044071 15 O s
267 0.030775 13 N s
Vector 3 Occ=2.000000D+00 E=-1.920614D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552586 14 O s 284 0.463219 14 O s
296 -0.049302 14 O s 292 0.043027 14 O s
267 0.031108 13 N s
Vector 4 Occ=2.000000D+00 E=-1.920613D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552605 17 O s 371 0.463235 17 O s
383 -0.049312 17 O s 379 0.043034 17 O s
354 0.031042 16 N s
Vector 5 Occ=2.000000D+00 E=-1.920220D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.552574 21 O s 487 0.463150 21 O s
499 -0.058032 21 O s 495 0.045158 21 O s
441 0.038101 19 N s 442 -0.030182 19 N px
Vector 6 Occ=2.000000D+00 E=-1.920183D+01
MO Center= -9.6D-01, -8.7D-03, 3.6D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.552573 20 O s 458 0.463152 20 O s
470 -0.057347 20 O s 466 0.044975 20 O s
441 0.039709 19 N s
Vector 7 Occ=2.000000D+00 E=-1.459915D+01
MO Center= -1.4D+00, 7.2D-02, -2.3D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.552955 16 N s 342 0.452436 16 N s
254 0.083839 13 N s 255 0.068572 13 N s
350 0.049769 16 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.6D+00, -1.3D-01, 2.6D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.552953 13 N s 255 0.452444 13 N s
341 -0.083832 16 N s 342 -0.068620 16 N s
263 0.049763 13 N s
Vector 9 Occ=2.000000D+00 E=-1.459738D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029922D+01
MO Center= -7.1D-01, 5.1D-02, -1.0D+00, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.562309 6 C s 109 0.450151 6 C s
117 0.060274 6 C s 166 -0.056401 8 C s
167 -0.045089 8 C s 113 0.032575 6 C s
354 -0.031397 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 1.2D+00, -4.8D-02, 1.7D-01, r^2= 8.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.562282 8 C s 167 0.450142 8 C s
175 0.060680 8 C s 108 0.056136 6 C s
109 0.045002 6 C s 171 0.032570 8 C s
267 -0.031589 13 N s 189 -0.025896 8 C dxx
Vector 12 Occ=2.000000D+00 E=-1.029463D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028666D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026531D+01
MO Center= -1.4D+00, 7.9D-02, 1.5D-01, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.557302 4 C s 70 0.446269 4 C s
11 -0.093733 2 C s 12 -0.075031 2 C s
74 0.042688 4 C s 78 0.025867 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026527D+01
MO Center= 5.1D-01, -1.9D-02, 1.3D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.557291 2 C s 12 0.446270 2 C s
69 0.093669 4 C s 70 0.075036 4 C s
16 0.045432 2 C s 117 0.027061 6 C s
Vector 16 Occ=2.000000D+00 E=-1.021762D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278520D+00
MO Center= 4.8D-01, -3.3D-02, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.289073 16 N s 259 0.266372 13 N s
375 0.195576 17 O s 404 0.196442 18 O s
288 0.180059 14 O s 317 0.180890 15 O s
350 0.119373 16 N s 379 0.111974 17 O s
408 0.111850 18 O s 263 0.108964 13 N s
Vector 18 Occ=2.000000D+00 E=-1.278377D+00
MO Center= 8.7D-01, -5.2D-02, -9.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.286381 13 N s 346 -0.263451 16 N s
288 0.195665 14 O s 317 0.196154 15 O s
375 -0.180157 17 O s 404 -0.180574 18 O s
263 0.130690 13 N s 350 -0.121267 16 N s
292 0.114197 14 O s 321 0.113108 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274735D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392341 19 N s 462 0.265234 20 O s
491 0.265372 21 O s 437 0.155971 19 N s
466 0.154230 20 O s 495 0.154349 21 O s
429 -0.140688 19 N s 441 0.105491 19 N s
208 -0.102523 9 C s 428 -0.093295 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106172D+00
MO Center= 5.2D-01, -3.5D-02, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.261152 17 O s 404 -0.260852 18 O s
288 0.243488 14 O s 317 -0.243119 15 O s
408 -0.178471 18 O s 379 0.176632 17 O s
321 -0.166423 15 O s 292 0.164689 14 O s
262 0.111202 13 N pz 348 0.104594 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106068D+00
MO Center= 8.5D-01, -5.3D-02, -1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.260894 14 O s 317 -0.261559 15 O s
375 -0.243193 17 O s 404 0.243902 18 O s
321 -0.177862 15 O s 292 0.176433 14 O s
408 0.165771 18 O s 379 -0.164453 17 O s
262 0.119169 13 N pz 261 0.099962 13 N py
Vector 22 Occ=2.000000D+00 E=-1.102592D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353725 20 O s 491 -0.353732 21 O s
466 0.261430 20 O s 495 -0.261442 21 O s
434 0.181634 19 N px 430 0.128244 19 N px
458 -0.121074 20 O s 487 0.121070 21 O s
436 0.112408 19 N pz 492 -0.087038 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687691D-01
MO Center= -3.9D-02, 1.2D-02, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215093 6 C s 171 0.215066 8 C s
45 0.205246 3 C s 142 0.201427 7 C s
16 0.187940 2 C s 74 0.187971 4 C s
146 0.087184 7 C s 20 0.081638 2 C s
78 0.081638 4 C s 109 -0.079410 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870325D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294889 3 C s 142 -0.217158 7 C s
441 -0.154489 19 N s 113 -0.123662 6 C s
171 -0.123657 8 C s 200 -0.116874 9 C s
16 0.116195 2 C s 74 0.116261 4 C s
436 -0.111132 19 N pz 41 -0.109724 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824020D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258527 6 C s 171 -0.258542 8 C s
16 -0.164432 2 C s 74 0.164396 4 C s
267 0.158568 13 N s 354 -0.158554 16 N s
260 0.122148 13 N px 349 0.104383 16 N pz
288 0.102178 14 O s 375 -0.102186 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027692D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281540 9 C s 142 0.220823 7 C s
208 0.215610 9 C s 204 0.125903 9 C s
433 0.110558 19 N s 196 -0.106536 9 C s
153 0.104067 7 C pz 53 -0.103140 3 C s
150 -0.102435 7 C s 16 -0.094524 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706249D-01
MO Center= -2.1D-01, -9.6D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189896 19 N s 259 0.167461 13 N s
346 0.167524 16 N s 462 -0.126744 20 O s
491 -0.126756 21 O s 260 -0.120634 13 N px
208 0.118893 9 C s 436 -0.117113 19 N pz
317 -0.113257 15 O s 404 -0.113297 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593853D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279841 2 C s 74 -0.279806 4 C s
259 -0.146381 13 N s 346 0.146280 16 N s
46 0.111458 3 C px 116 -0.108058 6 C pz
317 0.107867 15 O s 404 -0.107792 18 O s
321 0.105887 15 O s 408 -0.105816 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166781D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303604 9 C s 142 -0.189827 7 C s
433 -0.153245 19 N s 16 0.123399 2 C s
74 0.123386 4 C s 145 -0.108005 7 C pz
196 -0.107929 9 C s 114 -0.102001 6 C px
462 0.094977 20 O s 491 0.095007 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407718D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209213 13 N s 346 -0.209040 16 N s
292 -0.181549 14 O s 379 0.181426 17 O s
288 -0.173137 14 O s 375 0.173011 17 O s
113 0.168226 6 C s 171 -0.168332 8 C s
321 -0.146027 15 O s 317 -0.145163 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366813D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197642 19 N s 45 0.186692 3 C s
208 0.175177 9 C s 466 0.152306 20 O s
495 0.152453 21 O s 321 -0.150482 15 O s
408 -0.150671 18 O s 259 0.148765 13 N s
346 0.149034 16 N s 462 0.148444 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102861D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354226 9 C s 153 0.228062 7 C pz
466 0.190748 20 O s 495 0.191140 21 O s
53 -0.184423 3 C s 433 -0.175556 19 N s
462 0.173907 20 O s 491 0.174234 21 O s
150 -0.169639 7 C s 151 -0.141736 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020285D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121568 13 N pz 349 -0.108347 16 N pz
442 0.108277 19 N px 261 -0.107503 13 N py
348 0.106417 16 N py 46 -0.104744 3 C px
174 0.105237 8 C pz 77 0.103381 4 C pz
114 0.100708 6 C px 319 -0.098484 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869696D-01
MO Center= 2.2D-01, -3.9D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256515 9 C s 150 -0.145398 7 C s
347 0.144850 16 N px 261 0.136865 13 N py
348 0.125809 16 N py 53 -0.114324 3 C s
262 -0.113736 13 N pz 320 -0.111823 15 O pz
290 0.110631 14 O py 377 0.109557 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795517D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325104 19 N py 431 0.213004 19 N py
439 0.204964 19 N py 493 0.172909 21 O py
464 0.171219 20 O py 497 0.125999 21 O py
468 0.124860 20 O py 489 0.115937 21 O py
460 0.114768 20 O py 47 0.088294 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772791D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157370 13 N px 267 0.131893 13 N s
354 -0.131269 16 N s 349 0.129309 16 N pz
113 -0.126984 6 C s 171 0.127149 8 C s
172 -0.122938 8 C px 116 -0.114113 6 C pz
19 -0.111191 2 C pz 256 0.104752 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694872D-01
MO Center= 1.6D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381922 9 C s 153 0.219684 7 C pz
150 -0.193595 7 C s 53 -0.189918 3 C s
348 0.156688 16 N py 261 0.151643 13 N py
151 -0.139081 7 C px 292 -0.135985 14 O s
379 -0.136027 17 O s 45 -0.129169 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654848D-01
MO Center= 5.5D-01, -7.2D-02, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182307 13 N py 348 -0.182347 16 N py
321 0.153570 15 O s 408 -0.153718 18 O s
292 -0.140261 14 O s 379 0.140454 17 O s
376 -0.135126 17 O px 407 0.130202 18 O pz
317 0.125943 15 O s 404 -0.126055 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556720D-01
MO Center= 3.9D-01, -1.4D-01, -6.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166245 15 O s 408 0.165935 18 O s
262 0.152366 13 N pz 317 0.129643 15 O s
404 0.129389 18 O s 292 -0.127499 14 O s
379 -0.127200 17 O s 319 -0.116140 15 O py
349 0.116715 16 N pz 406 -0.113171 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523401D-01
MO Center= -1.2D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.224053 20 O s 495 -0.223635 21 O s
492 0.189443 21 O px 434 -0.187374 19 N px
465 0.179087 20 O pz 462 0.170807 20 O s
491 -0.170432 21 O s 488 0.133899 21 O px
461 0.126044 20 O pz 430 -0.121897 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381624D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166127 7 C s 19 0.126981 2 C pz
203 0.116612 9 C pz 436 0.108207 19 N pz
75 -0.102154 4 C px 113 -0.100609 6 C s
171 -0.100557 8 C s 15 0.091542 2 C pz
23 0.087969 2 C pz 145 -0.086243 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278169D-01
MO Center= 4.1D-02, 3.4D-02, -6.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133672 8 C pz 262 -0.132158 13 N pz
77 0.118941 4 C pz 347 -0.117107 16 N px
114 0.115215 6 C px 143 -0.115570 7 C px
377 -0.102258 17 O py 466 -0.101480 20 O s
495 0.101310 21 O s 290 0.098673 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805130D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207748 9 C py 144 0.165612 7 C py
225 -0.154004 10 H s 198 0.146644 9 C py
206 0.141049 9 C py 224 -0.115724 10 H s
115 0.107732 6 C py 140 0.106831 7 C py
173 0.106980 8 C py 153 0.094797 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711413D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176395 4 C px 17 0.159995 2 C px
46 -0.157553 3 C px 2 0.127361 1 H s
99 -0.127348 5 H s 71 0.124432 4 C px
19 0.117636 2 C pz 13 0.114395 2 C px
42 -0.110075 3 C px 1 0.106687 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507349D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222480 9 C s 145 0.215444 7 C pz
203 -0.190520 9 C pz 141 0.145333 7 C pz
143 -0.133443 7 C px 199 -0.132875 9 C pz
174 -0.129302 8 C pz 149 0.123917 7 C pz
201 0.120245 9 C px 19 0.117647 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377687D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206444 9 C px 235 -0.179578 11 H s
245 0.179275 12 H s 197 0.149031 9 C px
205 0.134090 9 C px 203 0.127722 9 C pz
234 -0.127828 11 H s 244 0.127617 12 H s
174 0.092264 8 C pz 199 0.092205 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360156D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180118 9 C py 225 -0.161710 10 H s
47 -0.157593 3 C py 18 -0.141632 2 C py
76 -0.141600 4 C py 198 0.129866 9 C py
206 0.113989 9 C py 224 -0.113955 10 H s
51 -0.107151 3 C py 173 -0.106476 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660311D-01
MO Center= 4.4D-02, 1.1D-01, -7.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172384 17 O pz 382 0.157883 17 O pz
173 -0.149160 8 C py 115 0.147104 6 C py
289 0.137983 14 O px 293 0.129995 14 O px
18 -0.128700 2 C py 76 0.126884 4 C py
119 0.121094 6 C py 177 -0.120328 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650348D-01
MO Center= -1.3D-02, -3.2D-02, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169147 14 O px 378 -0.159850 17 O pz
318 0.158958 15 O px 293 0.150290 14 O px
494 0.146904 21 O pz 382 -0.145998 17 O pz
322 0.141418 15 O px 498 0.136075 21 O pz
405 -0.131746 18 O px 409 -0.123814 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605949D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263857 9 C s 153 0.206311 7 C pz
180 0.188137 8 C px 124 -0.180594 6 C pz
290 0.170534 14 O py 319 -0.168293 15 O py
377 0.164668 17 O py 406 -0.164997 18 O py
323 -0.156492 15 O py 294 0.154586 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569696D-01
MO Center= 5.1D-01, -5.7D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207688 8 C px 124 0.181139 6 C pz
319 -0.165541 15 O py 406 0.164343 18 O py
323 -0.154237 15 O py 290 0.153138 14 O py
410 0.153153 18 O py 377 -0.147077 17 O py
291 -0.140014 14 O pz 294 0.140418 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554702D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285072 20 O py 493 -0.285634 21 O py
468 0.256256 20 O py 497 -0.256760 21 O py
460 0.195774 20 O py 489 -0.196175 21 O py
296 -0.086572 14 O s 383 0.086465 17 O s
452 0.081467 19 N dxy 320 -0.079347 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528234D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.184228 17 O pz 289 0.180424 14 O px
494 -0.177315 21 O pz 382 -0.170015 17 O pz
293 0.168633 14 O px 498 -0.165913 21 O pz
465 -0.150047 20 O pz 208 0.131096 9 C s
469 -0.129679 20 O pz 374 -0.128478 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505389D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.210813 15 O px 322 0.195831 15 O px
405 0.175612 18 O px 409 0.164080 18 O px
289 0.156208 14 O px 314 0.148666 15 O px
407 0.148164 18 O pz 293 0.137276 14 O px
411 0.137098 18 O pz 378 0.133562 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476385D-01
MO Center= 4.7D-02, -2.0D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223787 9 C s 318 0.163056 15 O px
322 0.155253 15 O px 405 -0.154684 18 O px
409 -0.140675 18 O px 47 -0.128367 3 C py
494 -0.120288 21 O pz 498 -0.113857 21 O pz
56 0.112986 3 C pz 314 0.112644 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385830D-01
MO Center= -1.7D+00, 3.1D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.314637 21 O pz 463 0.300568 20 O px
498 0.290034 21 O pz 467 0.267340 20 O px
490 0.218262 21 O pz 459 0.210339 20 O px
470 0.166728 20 O s 499 -0.166340 21 O s
442 -0.162806 19 N px 469 -0.116380 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270959D-01
MO Center= 2.9D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196239 7 C py 47 0.186691 3 C py
148 -0.158101 7 C py 51 0.155095 3 C py
140 -0.128449 7 C py 322 0.127425 15 O px
318 0.126411 15 O px 173 -0.124547 8 C py
115 -0.123637 6 C py 43 0.120167 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224803D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164433 17 O pz 289 0.160797 14 O px
293 0.160109 14 O px 382 0.156971 17 O pz
115 -0.148910 6 C py 18 0.147260 2 C py
76 -0.147879 4 C py 173 0.146668 8 C py
151 0.133290 7 C px 22 0.122289 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412661D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289555 9 C s 439 0.242013 19 N py
148 0.231607 7 C py 435 0.216821 19 N py
144 0.198652 7 C py 468 -0.193865 20 O py
497 -0.193830 21 O py 464 -0.176308 20 O py
493 -0.176257 21 O py 51 0.161598 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356363D-01
MO Center= 3.2D-01, -2.5D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202729 4 C py 22 0.200382 2 C py
265 -0.169248 13 N py 18 0.163392 2 C py
76 -0.163231 4 C py 352 0.163801 16 N py
261 -0.145178 13 N py 348 0.140795 16 N py
266 0.139362 13 N pz 323 0.132938 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228771D-01
MO Center= 7.1D-02, -2.1D-02, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634912 9 C s 150 -0.315850 7 C s
53 -0.290614 3 C s 153 0.289483 7 C pz
439 -0.197765 19 N py 265 -0.192913 13 N py
352 -0.188365 16 N py 151 -0.177196 7 C px
435 -0.172487 19 N py 261 -0.164046 13 N py
Vector 62 Occ=0.000000D+00 E=-6.333029D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306202 8 C py 119 0.301942 6 C py
123 0.289044 6 C py 181 -0.284945 8 C py
84 -0.257705 4 C py 26 0.253062 2 C py
22 0.243828 2 C py 80 -0.240665 4 C py
115 0.212254 6 C py 173 -0.212567 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986579D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497717 7 C py 208 -0.384973 9 C s
123 -0.345428 6 C py 181 -0.347028 8 C py
51 0.327258 3 C py 148 0.301626 7 C py
439 -0.300136 19 N py 227 0.273336 10 H s
55 0.261465 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271833D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215750 9 C s 53 -2.112078 3 C s
441 2.064206 19 N s 150 -1.922249 7 C s
27 1.514708 2 C pz 267 1.345041 13 N s
354 1.346145 16 N s 153 1.309634 7 C pz
83 -1.302258 4 C px 4 -1.188372 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097270D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075973 9 C s 150 -2.994762 7 C s
53 -2.480331 3 C s 4 2.043378 1 H s
101 2.047597 5 H s 56 2.022714 3 C pz
83 1.712483 4 C px 27 -1.514149 2 C pz
441 -1.519346 19 N s 54 -1.246176 3 C px
Vector 66 Occ=0.000000D+00 E= 7.097193D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.319008 1 H s 101 -3.317200 5 H s
83 -3.131783 4 C px 180 2.547995 8 C px
25 -2.427413 2 C px 27 -2.295084 2 C pz
124 1.908372 6 C pz 122 1.892738 6 C px
151 -1.766526 7 C px 85 -1.144570 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167256D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.676660 9 C s 267 -2.832609 13 N s
354 -2.833961 16 N s 441 -2.842858 19 N s
121 1.957863 6 C s 179 1.957170 8 C s
237 -1.647541 11 H s 247 -1.647989 12 H s
56 1.366395 3 C pz 122 -1.191214 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938756D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.643442 9 C s 227 -3.897423 10 H s
150 -3.631348 7 C s 53 -3.129388 3 C s
211 2.009606 9 C pz 210 -1.852670 9 C py
237 1.721024 11 H s 247 1.718683 12 H s
153 1.567385 7 C pz 182 1.512927 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097568D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840023 11 H s 247 -3.839636 12 H s
4 2.781079 1 H s 101 -2.779063 5 H s
83 -2.144913 4 C px 209 2.021797 9 C px
27 -1.797134 2 C pz 211 1.252796 9 C pz
25 -1.246006 2 C px 151 -1.064652 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477447D-02
MO Center= 1.7D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073460 9 C s 150 -4.282594 7 C s
56 -4.089742 3 C pz 53 -3.982550 3 C s
153 3.477845 7 C pz 180 3.456292 8 C px
441 3.454564 19 N s 124 -3.046996 6 C pz
85 2.661725 4 C pz 54 2.546420 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987640D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.435474 9 C s 150 -4.007276 7 C s
53 -3.754068 3 C s 153 3.740147 7 C pz
151 -2.304961 7 C px 227 2.247201 10 H s
85 1.805461 4 C pz 211 1.629607 9 C pz
25 -1.427543 2 C px 441 1.279220 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906129D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.436274 9 C s 153 4.810699 7 C pz
150 -3.962359 7 C s 53 -3.546846 3 C s
101 -3.173208 5 H s 4 -3.139304 1 H s
56 3.103574 3 C pz 211 3.076445 9 C pz
151 -2.967851 7 C px 441 -2.012713 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937114D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.648014 8 C px 124 5.738801 6 C pz
122 5.706435 6 C px 267 -5.631227 13 N s
354 5.633346 16 N s 151 -3.100308 7 C px
237 2.871819 11 H s 247 -2.864054 12 H s
182 2.562760 8 C pz 4 -2.122292 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145578D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092261 9 C s 150 -11.575259 7 C s
53 -10.679511 3 C s 153 6.806541 7 C pz
441 5.309747 19 N s 211 4.817485 9 C pz
151 -4.345535 7 C px 24 -3.055621 2 C s
82 -3.056511 4 C s 209 -2.908243 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566215D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.029419 8 C px 124 5.045548 6 C pz
267 -4.540388 13 N s 354 4.540931 16 N s
122 3.349270 6 C px 25 -2.240343 2 C px
54 2.194449 3 C px 442 -1.983895 19 N px
85 -1.923378 4 C pz 470 1.684797 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864892D-02
MO Center= 6.1D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.248003 9 C s 150 -5.643999 7 C s
153 5.196017 7 C pz 53 -5.062200 3 C s
151 -3.367823 7 C px 152 -3.041811 7 C py
227 2.758827 10 H s 123 2.686634 6 C py
55 2.630447 3 C py 181 2.583557 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306963D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.253209 9 C s 150 -10.724672 7 C s
53 -8.909118 3 C s 153 7.092094 7 C pz
211 4.935256 9 C pz 151 -4.318785 7 C px
209 -3.180630 9 C px 56 3.118892 3 C pz
122 -3.039488 6 C px 182 2.916494 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041713D-02
MO Center= -1.3D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143250 13 N s 354 -5.138551 16 N s
296 -2.654667 14 O s 383 2.642776 17 O s
180 -2.352276 8 C px 124 -2.064117 6 C pz
54 -2.018745 3 C px 25 1.908800 2 C px
237 1.705993 11 H s 247 -1.695813 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160249D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.514370 9 C s 441 5.402843 19 N s
153 3.945220 7 C pz 4 -3.374809 1 H s
27 3.351421 2 C pz 101 -3.349052 5 H s
227 -3.047849 10 H s 83 -3.004283 4 C px
53 -2.804905 3 C s 121 2.554536 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547697D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.955027 4 C px 101 4.013038 5 H s
4 -3.991538 1 H s 27 3.809207 2 C pz
25 3.242984 2 C px 209 -2.231208 9 C px
151 2.095549 7 C px 26 -1.373718 2 C py
122 -1.370272 6 C px 211 -1.374541 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736873D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.017972 9 C s 153 3.063199 7 C pz
325 -2.771455 15 O s 412 -2.780081 18 O s
123 2.689751 6 C py 181 2.615408 8 C py
237 -2.109512 11 H s 247 -2.087561 12 H s
121 1.955055 6 C s 179 1.954665 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027164D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084232 1 H s 101 -5.080205 5 H s
267 4.614770 13 N s 354 -4.633582 16 N s
83 -4.509740 4 C px 27 -4.404316 2 C pz
180 -4.005955 8 C px 237 -3.688944 11 H s
247 3.698813 12 H s 124 -3.185172 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114318D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.289931 9 C s 150 -10.703118 7 C s
53 -10.061478 3 C s 153 7.353394 7 C pz
267 5.562987 13 N s 354 5.557051 16 N s
151 -4.515802 7 C px 85 3.876828 4 C pz
27 3.838287 2 C pz 227 -3.844772 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151046D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.430156 9 C s 153 11.422577 7 C pz
150 -10.731538 7 C s 53 -10.126013 3 C s
151 -7.068774 7 C px 27 6.380005 2 C pz
211 5.583024 9 C pz 83 -4.775740 4 C px
85 4.787125 4 C pz 209 -3.526198 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166328D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.267019 9 C s 150 -6.119907 7 C s
53 -5.726119 3 C s 441 -3.856438 19 N s
56 3.153650 3 C pz 325 -3.046604 15 O s
412 -3.048169 18 O s 237 -2.999560 11 H s
247 -2.995929 12 H s 55 2.923273 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287932D-01
MO Center= -7.1D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.007867 8 C px 124 6.179526 6 C pz
25 -4.644006 2 C px 85 -3.934558 4 C pz
54 3.440819 3 C px 122 3.141424 6 C px
325 -2.517286 15 O s 412 2.519551 18 O s
83 -2.467688 4 C px 237 2.274833 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314958D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.991229 9 C s 150 -7.005056 7 C s
53 -5.876466 3 C s 4 5.171020 1 H s
101 5.145865 5 H s 83 4.194035 4 C px
296 4.108809 14 O s 383 4.097878 17 O s
267 -3.749919 13 N s 227 -3.730031 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347816D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.564636 4 C px 237 -6.078005 11 H s
247 5.980174 12 H s 101 5.780207 5 H s
4 -5.726507 1 H s 27 5.577925 2 C pz
209 -5.268445 9 C px 151 5.220458 7 C px
122 -4.389403 6 C px 153 3.501201 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350351D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.445294 9 C s 441 -16.073672 19 N s
56 10.882087 3 C pz 150 -10.737458 7 C s
53 -9.486630 3 C s 153 7.452805 7 C pz
54 -6.744430 3 C px 182 6.328653 8 C pz
211 5.787097 9 C pz 122 -5.268065 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404308D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.306279 9 C s 56 8.190076 3 C pz
124 8.026514 6 C pz 441 -7.816247 19 N s
227 -7.007722 10 H s 180 -6.528264 8 C px
210 -6.460873 9 C py 247 5.317528 12 H s
237 5.280336 11 H s 54 -4.931756 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448785D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961567 8 C px 267 -7.704338 13 N s
354 7.733808 16 N s 25 -7.411342 2 C px
122 6.952533 6 C px 124 6.420418 6 C pz
83 -6.237437 4 C px 442 -5.697661 19 N px
151 -5.604179 7 C px 54 5.284905 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510154D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.045165 8 C px 25 -5.562027 2 C px
124 5.538535 6 C pz 122 5.196995 6 C px
83 -4.556534 4 C px 442 -4.260179 19 N px
85 -4.110655 4 C pz 54 4.051262 3 C px
267 -3.953660 13 N s 354 3.936119 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534624D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.333648 9 C s 325 -4.434045 15 O s
412 -4.452139 18 O s 55 -3.090323 3 C py
152 -2.974281 7 C py 441 2.910658 19 N s
356 -2.795322 16 N py 269 -2.768330 13 N py
354 2.611831 16 N s 267 2.562804 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581646D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.043353 9 C s 153 13.876669 7 C pz
150 -12.707977 7 C s 53 -12.536371 3 C s
441 9.658876 19 N s 151 -8.662090 7 C px
85 7.701182 4 C pz 56 -6.943892 3 C pz
25 -5.913908 2 C px 27 5.483253 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618251D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259859 15 O s 412 -7.257680 18 O s
296 -6.282941 14 O s 383 6.262936 17 O s
356 -5.833725 16 N py 269 5.675250 13 N py
270 5.470941 13 N pz 181 -5.123163 8 C py
123 5.016955 6 C py 355 4.093530 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654544D-01
MO Center= 4.3D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -10.294741 16 N s 267 10.236929 13 N s
124 -7.577758 6 C pz 180 -7.413840 8 C px
325 -4.139166 15 O s 412 4.142690 18 O s
357 3.076814 16 N pz 237 2.820515 11 H s
209 2.801212 9 C px 247 -2.800751 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664947D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.601438 9 C s 153 22.547307 7 C pz
150 -21.694908 7 C s 53 -20.395218 3 C s
267 -16.829953 13 N s 354 -16.790213 16 N s
151 -14.000286 7 C px 180 12.498009 8 C px
85 11.078274 4 C pz 121 10.764951 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729980D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.685558 7 C py 441 -9.582464 19 N s
123 -9.279574 6 C py 181 -9.244354 8 C py
55 -5.807958 3 C py 26 5.573646 2 C py
84 5.577496 4 C py 210 -5.227309 9 C py
56 4.752082 3 C pz 208 -3.743288 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770666D-01
MO Center= 1.4D-01, -1.3D-01, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.967923 9 C s 150 -21.723148 7 C s
441 17.031177 19 N s 53 -16.734216 3 C s
211 9.953827 9 C pz 153 9.646176 7 C pz
354 7.035092 16 N s 124 6.754534 6 C pz
267 6.475104 13 N s 182 6.431222 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777133D-01
MO Center= 7.3D-02, -2.8D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.298974 13 N s 354 12.025786 16 N s
180 11.266128 8 C px 124 9.759780 6 C pz
442 -5.601772 19 N px 122 5.386483 6 C px
470 5.086191 20 O s 499 -4.912002 21 O s
85 -4.588447 4 C pz 25 -4.154686 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863507D-01
MO Center= 6.6D-02, 1.4D-01, -9.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.712374 13 N s 354 14.687314 16 N s
180 13.982690 8 C px 122 11.688738 6 C px
124 9.521709 6 C pz 151 -9.308384 7 C px
182 6.348718 8 C pz 442 5.862162 19 N px
153 -5.695945 7 C pz 470 -5.409184 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891879D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.611250 9 C s 150 -18.386534 7 C s
53 -17.498075 3 C s 153 15.943129 7 C pz
441 -12.995389 19 N s 56 10.748054 3 C pz
151 -10.200599 7 C px 211 8.058183 9 C pz
152 -6.788333 7 C py 54 -6.566898 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979248D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.276922 9 C s 153 10.724766 7 C pz
441 -10.426486 19 N s 56 9.352038 3 C pz
53 -7.185595 3 C s 151 -6.550489 7 C px
267 6.299919 13 N s 354 6.213915 16 N s
54 -5.774242 3 C px 150 -5.637484 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036442D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555540 7 C py 354 -8.393168 16 N s
267 -8.314238 13 N s 208 8.018896 9 C s
181 -7.934265 8 C py 123 -7.448525 6 C py
441 7.201282 19 N s 56 -7.154791 3 C pz
180 5.843230 8 C px 124 -5.484170 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138347D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.102293 9 C s 441 -12.434787 19 N s
267 10.423145 13 N s 56 10.033292 3 C pz
354 9.970972 16 N s 150 -9.700116 7 C s
124 9.460774 6 C pz 53 -9.377721 3 C s
180 -8.301324 8 C px 153 7.817529 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148771D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.153688 8 C px 124 14.122692 6 C pz
354 9.678777 16 N s 267 -9.163825 13 N s
122 8.946501 6 C px 85 -8.809125 4 C pz
25 -8.325543 2 C px 151 -6.839515 7 C px
442 -6.060710 19 N px 54 5.956429 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178911D-01
MO Center= 2.2D-01, -6.1D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.449784 8 C px 124 11.227062 6 C pz
122 9.796764 6 C px 151 -9.551081 7 C px
153 -5.950237 7 C pz 27 5.303577 2 C pz
85 -5.234540 4 C pz 355 -5.228577 16 N px
4 -4.283905 1 H s 101 4.294853 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238908D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.831870 9 C s 150 -28.170753 7 C s
53 -26.960616 3 C s 153 25.876735 7 C pz
151 -15.638075 7 C px 211 12.823753 9 C pz
56 9.936852 3 C pz 209 -8.193035 9 C px
152 7.834581 7 C py 441 -7.471682 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373552D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.557521 6 C px 354 7.823933 16 N s
267 -7.495525 13 N s 151 -7.357190 7 C px
182 6.617468 8 C pz 180 5.556166 8 C px
270 -5.021542 13 N pz 153 -4.692390 7 C pz
355 -4.276455 16 N px 383 -4.232723 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389342D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.976057 13 N s 354 5.482235 16 N s
441 5.290131 19 N s 83 -4.769897 4 C px
180 -4.095961 8 C px 27 3.929157 2 C pz
25 3.081977 2 C px 124 3.083318 6 C pz
56 -2.579758 3 C pz 325 -2.513902 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426669D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.436316 9 C s 53 -10.004772 3 C s
150 -9.244182 7 C s 153 8.365856 7 C pz
151 -5.489242 7 C px 211 5.242529 9 C pz
124 4.684299 6 C pz 152 -4.202075 7 C py
56 4.053962 3 C pz 441 3.803203 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451242D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.847973 13 N s 354 -5.767989 16 N s
151 -4.769558 7 C px 412 3.457166 18 O s
325 -3.391603 15 O s 83 -3.345508 4 C px
356 3.065424 16 N py 4 3.020936 1 H s
123 -2.953256 6 C py 470 2.953962 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484822D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.186847 9 C s 150 -28.215087 7 C s
53 -25.448420 3 C s 153 22.668671 7 C pz
151 -14.172943 7 C px 211 9.377536 9 C pz
85 9.217727 4 C pz 25 -8.847289 2 C px
24 -8.196520 2 C s 82 -8.195806 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564121D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489710 19 N px 470 -4.367131 20 O s
499 4.384223 21 O s 25 4.242294 2 C px
85 3.816353 4 C pz 444 3.418252 19 N pz
54 -3.224494 3 C px 269 2.335679 13 N py
356 -2.233546 16 N py 56 -2.008419 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618695D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.396021 9 C s 150 -22.021405 7 C s
53 -19.785917 3 C s 153 13.594454 7 C pz
56 10.539393 3 C pz 182 9.234628 8 C pz
151 -8.650200 7 C px 124 8.066939 6 C pz
211 7.819489 9 C pz 54 -6.470633 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714083D-01
MO Center= -4.1D-01, -4.2D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.103429 16 N s 267 7.044735 13 N s
442 -6.741526 19 N px 85 -4.365391 4 C pz
470 4.277688 20 O s 499 -4.272894 21 O s
444 -4.153801 19 N pz 27 3.963843 2 C pz
25 -2.957210 2 C px 357 -2.926447 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738419D-01
MO Center= -8.7D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.927581 13 N s 354 6.903167 16 N s
150 -4.222723 7 C s 325 -3.737998 15 O s
412 -3.733657 18 O s 356 -3.554228 16 N py
355 3.516171 16 N px 269 -3.308524 13 N py
270 -3.321278 13 N pz 117 -3.223007 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829389D-01
MO Center= -4.7D-01, 6.2D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.568937 7 C px 180 -10.479000 8 C px
25 9.586532 2 C px 83 9.353084 4 C px
122 -8.801427 6 C px 153 7.961295 7 C pz
124 -7.571580 6 C pz 85 6.236763 4 C pz
267 -5.908284 13 N s 354 5.834989 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866822D-01
MO Center= 5.0D-02, -4.4D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.380160 2 C px 83 10.305156 4 C px
442 9.559495 19 N px 54 -8.121819 3 C px
499 7.478222 21 O s 208 -7.115774 9 C s
470 -6.564288 20 O s 444 6.360181 19 N pz
151 6.035846 7 C px 101 5.635769 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867860D-01
MO Center= -1.8D-01, 2.5D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.445214 9 C s 153 16.576111 7 C pz
85 11.806304 4 C pz 27 10.808752 2 C pz
53 -10.494625 3 C s 151 -8.989880 7 C px
150 -8.682806 7 C s 124 -8.236351 6 C pz
121 6.487068 6 C s 179 6.361383 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917010D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.047488 2 C px 54 -7.020978 3 C px
85 6.846348 4 C pz 442 6.792176 19 N px
355 -6.090521 16 N px 151 -5.608433 7 C px
270 -5.178254 13 N pz 209 5.132241 9 C px
56 -4.341530 3 C pz 444 4.191851 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967780D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.727755 7 C pz 443 4.039430 19 N py
151 -3.816937 7 C px 150 -3.366734 7 C s
123 3.252249 6 C py 325 -3.233412 15 O s
181 3.197965 8 C py 412 -3.170666 18 O s
146 3.107028 7 C s 208 -3.079335 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042834D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.715004 9 C s 55 -4.722769 3 C py
146 -4.193568 7 C s 443 4.098007 19 N py
354 -3.998373 16 N s 267 -3.970319 13 N s
441 3.686032 19 N s 53 -3.548259 3 C s
153 2.610031 7 C pz 152 2.503626 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074237D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264036 4 C px 27 5.975267 2 C pz
296 -5.926484 14 O s 383 5.920503 17 O s
123 5.538543 6 C py 181 -5.385850 8 C py
356 -5.300524 16 N py 269 5.131719 13 N py
267 4.768163 13 N s 25 4.742437 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111670D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.778994 9 C s 153 10.598720 7 C pz
53 -10.231507 3 C s 150 -8.817477 7 C s
267 -7.313801 13 N s 354 -7.321987 16 N s
151 -6.650603 7 C px 85 6.585958 4 C pz
121 5.751458 6 C s 179 5.744747 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177028D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.327979 8 C px 124 10.052253 6 C pz
122 9.818553 6 C px 151 -7.269195 7 C px
25 -6.068941 2 C px 83 -5.045383 4 C px
54 4.481525 3 C px 85 -4.460660 4 C pz
153 -4.478178 7 C pz 442 -4.451548 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224228D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.824872 7 C pz 208 13.419163 9 C s
151 -10.048033 7 C px 53 -8.783178 3 C s
56 7.609118 3 C pz 55 7.446977 3 C py
150 -6.326586 7 C s 441 5.228216 19 N s
121 5.146425 6 C s 179 5.158250 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246312D-01
MO Center= 1.1D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.010564 2 C pz 83 6.657340 4 C px
122 -6.241903 6 C px 182 -6.040803 8 C pz
151 5.183065 7 C px 209 -4.767697 9 C px
354 -4.389259 16 N s 267 4.222477 13 N s
356 4.087213 16 N py 269 -3.991100 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276815D-01
MO Center= -2.5D-01, -6.4D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.442948 7 C pz 151 -12.769109 7 C px
208 12.282164 9 C s 53 -10.776841 3 C s
85 10.432292 4 C pz 27 9.952617 2 C pz
150 -8.334501 7 C s 124 -8.225665 6 C pz
56 -6.998075 3 C pz 25 -6.641363 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294520D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.762819 9 C s 53 -13.328406 3 C s
150 -12.506989 7 C s 124 11.318090 6 C pz
153 10.614040 7 C pz 180 -9.413148 8 C px
56 8.422306 3 C pz 357 -7.024564 16 N pz
182 6.513678 8 C pz 151 -6.372912 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358363D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.843843 8 C px 124 12.926749 6 C pz
122 7.117462 6 C px 267 -6.745227 13 N s
354 6.708472 16 N s 85 -6.221639 4 C pz
27 5.376484 2 C pz 25 -4.381620 2 C px
54 4.385112 3 C px 442 -4.398589 19 N px
Vector 132 Occ=0.000000D+00 E= 3.426749D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.748175 7 C pz 210 8.720932 9 C py
151 -8.213334 7 C px 267 -7.461667 13 N s
354 -7.478976 16 N s 227 7.215114 10 H s
152 -6.398730 7 C py 226 6.060547 10 H s
296 5.099438 14 O s 383 5.112896 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463316D-01
MO Center= 5.4D-02, 1.8D-01, -6.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.195288 6 C pz 180 11.991330 8 C px
85 -10.971722 4 C pz 25 -9.900892 2 C px
442 -9.415891 19 N px 54 7.502712 3 C px
325 6.450082 15 O s 412 -6.481337 18 O s
470 6.450253 20 O s 499 -6.428953 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509928D-01
MO Center= 8.7D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204920 9 C s 153 22.863840 7 C pz
85 20.640295 4 C pz 150 -20.207210 7 C s
53 -18.305160 3 C s 25 -17.048018 2 C px
180 15.678712 8 C px 124 -15.301598 6 C pz
151 -14.532405 7 C px 27 12.288967 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635306D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.211752 9 C s 325 -7.576035 15 O s
412 -7.568927 18 O s 55 -7.145877 3 C py
267 7.050165 13 N s 354 7.059144 16 N s
153 6.186163 7 C pz 146 5.636068 7 C s
180 4.594165 8 C px 124 -4.560856 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676055D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.838370 7 C px 122 -10.054075 6 C px
267 -9.146764 13 N s 354 9.104857 16 N s
182 -8.720761 8 C pz 153 8.572100 7 C pz
442 8.594164 19 N px 270 8.353606 13 N pz
355 7.274184 16 N px 54 -6.378140 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805114D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.487366 2 C pz 83 6.601930 4 C px
151 4.786267 7 C px 442 -4.664716 19 N px
267 -4.291244 13 N s 354 4.260473 16 N s
182 -4.129547 8 C pz 247 -4.106994 12 H s
237 4.008696 11 H s 4 -3.808527 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828124D-01
MO Center= 9.2D-03, 1.2D-01, 1.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841811 9 C s 182 11.906375 8 C pz
56 10.694218 3 C pz 124 10.709630 6 C pz
85 -9.819055 4 C pz 27 -9.149440 2 C pz
441 -8.293980 19 N s 153 -8.089031 7 C pz
122 -8.031362 6 C px 54 -6.666652 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908627D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.547930 9 C s 441 -23.030633 19 N s
153 19.673566 7 C pz 53 -14.473323 3 C s
151 -11.974441 7 C px 150 -11.793066 7 C s
470 9.980965 20 O s 499 9.965294 21 O s
56 8.762517 3 C pz 444 -7.143375 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957471D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.339490 13 N s 354 -23.431885 16 N s
180 -13.929249 8 C px 122 -13.491491 6 C px
296 -12.203132 14 O s 383 12.260283 17 O s
151 11.181296 7 C px 325 -9.385244 15 O s
412 9.360763 18 O s 124 -8.875353 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041363D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398905 9 C s 153 18.382860 7 C pz
441 -16.233934 19 N s 53 -12.123186 3 C s
56 11.906817 3 C pz 151 -11.565786 7 C px
267 -11.377713 13 N s 354 -11.296563 16 N s
121 8.514509 6 C s 179 8.508087 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139871D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.915331 13 N s 354 21.846879 16 N s
124 14.641124 6 C pz 180 -13.441499 8 C px
441 -11.048488 19 N s 325 -10.847007 15 O s
412 -10.787326 18 O s 153 -8.114107 7 C pz
357 -6.877729 16 N pz 56 6.520996 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205773D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.209391 14 O s 383 8.212444 17 O s
441 8.216225 19 N s 325 -7.990626 15 O s
412 -7.989842 18 O s 146 -6.177218 7 C s
180 -5.434177 8 C px 270 -5.138981 13 N pz
356 -5.061303 16 N py 269 -4.853337 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342730D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.475412 16 N s 180 15.264763 8 C px
267 -14.630345 13 N s 124 13.850937 6 C pz
122 7.842054 6 C px 78 -7.249791 4 C s
20 7.166263 2 C s 412 -6.307940 18 O s
325 6.089075 15 O s 151 -5.667774 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368895D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.323224 13 N s 354 17.632084 16 N s
56 13.229112 3 C pz 180 -11.429615 8 C px
296 -9.721468 14 O s 383 -9.485369 17 O s
124 9.015011 6 C pz 25 8.569580 2 C px
54 -8.313712 3 C px 146 -8.344683 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493467D-01
MO Center= -4.5D-01, -4.3D-03, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.092440 9 C s 53 -23.723971 3 C s
150 -23.586444 7 C s 153 22.697304 7 C pz
56 17.144717 3 C pz 441 -15.707757 19 N s
151 -12.055097 7 C px 78 10.290795 4 C s
54 -10.180364 3 C px 117 -9.503125 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495204D-01
MO Center= 5.6D-01, -3.2D-02, -5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.500423 13 N pz 296 -11.397604 14 O s
151 11.201064 7 C px 383 10.245818 17 O s
180 -9.458980 8 C px 355 9.436742 16 N px
122 -8.130083 6 C px 267 8.170144 13 N s
325 8.152810 15 O s 354 -7.748776 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538739D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.927008 9 C s 150 -28.954855 7 C s
53 -24.950916 3 C s 153 23.329499 7 C pz
441 22.573467 19 N s 151 -14.817245 7 C px
211 10.226810 9 C pz 470 -7.910384 20 O s
499 -7.724468 21 O s 78 -7.441596 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606389D-01
MO Center= 9.2D-03, 1.5D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.670834 8 C px 267 -13.504717 13 N s
354 13.539130 16 N s 124 12.937091 6 C pz
325 12.835157 15 O s 412 -12.789925 18 O s
122 7.591671 6 C px 499 7.432395 21 O s
470 -7.372538 20 O s 357 -6.761760 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759634D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.552857 9 C s 150 -23.237888 7 C s
53 -20.911392 3 C s 153 19.026708 7 C pz
151 -11.881760 7 C px 441 8.359815 19 N s
211 8.301665 9 C pz 204 5.567789 9 C s
85 5.469864 4 C pz 209 -5.139946 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793471D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.459213 9 C s 153 18.419548 7 C pz
53 -17.593613 3 C s 150 -16.422334 7 C s
412 12.524380 18 O s 325 12.450452 15 O s
151 -11.417194 7 C px 56 11.166888 3 C pz
441 -10.541595 19 N s 383 -9.270099 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827066D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -8.204705 17 O s 296 8.161632 14 O s
356 4.728627 16 N py 81 -4.672159 4 C pz
175 -4.677025 8 C s 117 4.650105 6 C s
269 -4.566058 13 N py 470 -4.362655 20 O s
499 4.363628 21 O s 21 -4.322242 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924374D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.797707 9 C s 354 -4.742706 16 N s
267 -4.581273 13 N s 53 -4.239548 3 C s
150 -4.111445 7 C s 153 3.555233 7 C pz
55 -3.351919 3 C py 49 3.113550 3 C s
204 2.976137 9 C s 26 2.861628 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950759D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510421 14 O s 383 -12.431601 17 O s
325 -9.855088 15 O s 412 9.860956 18 O s
117 -9.359648 6 C s 175 9.334618 8 C s
180 9.353040 8 C px 356 8.146189 16 N py
269 -7.827874 13 N py 270 -7.836758 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017530D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748112 20 O s 499 22.758480 21 O s
442 20.969035 19 N px 444 12.980756 19 N pz
25 9.563028 2 C px 85 9.347480 4 C pz
54 -6.884559 3 C px 180 -6.780840 8 C px
124 -5.942183 6 C pz 56 -4.278283 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102551D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834410 9 C s 441 -14.658388 19 N s
53 -10.914035 3 C s 56 10.579997 3 C pz
153 10.585368 7 C pz 49 10.275179 3 C s
150 -9.559769 7 C s 325 -7.115685 15 O s
412 -7.095927 18 O s 267 6.921970 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136561D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.851483 19 N px 470 -20.906583 20 O s
499 20.864865 21 O s 85 13.704888 4 C pz
25 13.372794 2 C px 444 12.910063 19 N pz
325 -10.688766 15 O s 412 10.731212 18 O s
124 -9.939804 6 C pz 180 -9.797831 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256609D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.405156 15 O s 412 -6.327392 18 O s
296 -5.401690 14 O s 383 5.317440 17 O s
356 -5.073860 16 N py 269 4.914329 13 N py
270 4.809354 13 N pz 355 4.058170 16 N px
181 -3.840034 8 C py 123 3.742791 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288212D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.107527 9 C s 153 13.837187 7 C pz
53 -10.330445 3 C s 150 -9.763241 7 C s
151 -8.400840 7 C px 412 5.417933 18 O s
325 5.337301 15 O s 383 -4.952567 17 O s
296 -4.888301 14 O s 56 4.631603 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374430D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.098160 13 N s 354 -12.135991 16 N s
180 -10.182131 8 C px 124 -8.433934 6 C pz
122 -6.188385 6 C px 442 4.991066 19 N px
117 4.954390 6 C s 175 -4.946190 8 C s
25 4.670778 2 C px 85 4.536736 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461444D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935930 19 N s 49 -8.347585 3 C s
124 -5.891608 6 C pz 56 -5.811174 3 C pz
267 -5.360221 13 N s 153 5.069506 7 C pz
354 -5.074083 16 N s 204 -4.944332 9 C s
182 -4.715874 8 C pz 27 4.683741 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677231D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357454 9 C s 153 14.704606 7 C pz
53 -14.450538 3 C s 150 -14.292176 7 C s
204 9.763112 9 C s 441 9.636420 19 N s
354 9.516493 16 N s 267 9.464427 13 N s
151 -9.177601 7 C px 27 7.462804 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777531D-01
MO Center= -4.3D-02, -6.9D-02, -2.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.417825 19 N s 117 -8.126936 6 C s
175 -7.698361 8 C s 208 5.316831 9 C s
78 4.571612 4 C s 146 4.577708 7 C s
267 4.160960 13 N s 20 4.137526 2 C s
150 -3.915617 7 C s 176 -3.538770 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785202D-01
MO Center= 5.8D-01, 1.6D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.580344 16 N s 267 8.270364 13 N s
151 -6.378916 7 C px 175 6.266014 8 C s
20 -5.954017 2 C s 78 5.654245 4 C s
117 -5.662408 6 C s 25 -5.210652 2 C px
83 -4.056130 4 C px 153 -4.017675 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934905D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259939 9 C s 153 14.229737 7 C pz
204 14.277916 9 C s 53 -11.973948 3 C s
150 -10.147669 7 C s 151 -9.041282 7 C px
146 -8.437792 7 C s 121 7.080309 6 C s
179 7.068655 8 C s 85 6.534134 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961356D-01
MO Center= -5.4D-02, -8.7D-02, 8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.728693 13 N s 354 -11.677483 16 N s
117 8.611160 6 C s 175 -8.610397 8 C s
442 -4.752263 19 N px 470 4.184459 20 O s
499 -4.177235 21 O s 27 3.892120 2 C pz
20 3.619055 2 C s 78 -3.628784 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183997D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.810999 3 C s 146 6.787538 7 C s
153 6.392574 7 C pz 208 6.361039 9 C s
117 -6.327041 6 C s 175 -6.263837 8 C s
152 -5.572636 7 C py 441 -5.520317 19 N s
151 -4.151392 7 C px 150 -3.943880 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204733D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.892344 16 N py 383 6.785981 17 O s
296 -6.729227 14 O s 269 6.565667 13 N py
412 -6.301700 18 O s 325 6.150508 15 O s
270 5.363345 13 N pz 83 -4.319916 4 C px
355 4.321475 16 N px 27 -3.467960 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277510D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882598 19 N s 49 11.586609 3 C s
152 6.226809 7 C py 56 5.443729 3 C pz
208 4.983518 9 C s 210 -4.815491 9 C py
124 4.769796 6 C pz 226 -4.074622 10 H s
123 -4.017073 6 C py 180 -4.025468 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307045D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.195518 4 C px 27 5.494819 2 C pz
20 5.203140 2 C s 78 -5.210799 4 C s
25 5.024919 2 C px 3 -4.111045 1 H s
100 4.105393 5 H s 4 -3.792157 1 H s
101 3.778778 5 H s 54 -3.466197 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436578D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.035144 13 N s 354 -6.878037 16 N s
175 -6.413972 8 C s 83 -6.330530 4 C px
117 6.306684 6 C s 27 -6.160183 2 C pz
180 -5.085841 8 C px 3 4.696094 1 H s
100 -4.666507 5 H s 124 -4.515356 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463934D-01
MO Center= -1.4D-01, -4.3D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.429927 7 C pz 124 -5.227788 6 C pz
354 -5.084694 16 N s 208 -4.914090 9 C s
267 -4.795957 13 N s 151 -4.676487 7 C px
226 4.644617 10 H s 182 -3.903877 8 C pz
180 3.703192 8 C px 117 3.596079 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474383D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.585009 8 C s 117 6.538514 6 C s
83 -5.310362 4 C px 27 -4.914372 2 C pz
267 4.840831 13 N s 354 -4.771099 16 N s
4 3.589793 1 H s 101 -3.577517 5 H s
180 -3.327370 8 C px 20 -3.068679 2 C s
Vector 174 Occ=0.000000D+00 E= 6.537112D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.039539 9 C s 204 15.537948 9 C s
150 -15.080946 7 C s 53 -13.249853 3 C s
226 -8.881226 10 H s 146 -8.439806 7 C s
182 7.383719 8 C pz 211 6.469754 9 C pz
124 6.248285 6 C pz 122 -5.103175 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692891D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.797071 9 C s 153 12.615965 7 C pz
53 -9.132757 3 C s 150 -8.726878 7 C s
151 -7.797246 7 C px 49 5.582479 3 C s
146 -4.607734 7 C s 85 4.004017 4 C pz
121 3.329494 6 C s 179 3.331784 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818605D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677463 3 C s 153 -10.080282 7 C pz
267 9.939755 13 N s 354 9.924632 16 N s
146 9.409844 7 C s 441 -8.563543 19 N s
151 6.194035 7 C px 20 -5.997398 2 C s
78 -5.992730 4 C s 263 -4.647989 13 N s
Vector 177 Occ=0.000000D+00 E= 6.886986D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.748027 9 C s 150 -11.215015 7 C s
53 -10.715047 3 C s 153 10.167018 7 C pz
441 7.948760 19 N s 263 7.080258 13 N s
350 7.109363 16 N s 267 -6.339926 13 N s
354 -6.341638 16 N s 151 -6.193349 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095429D-01
MO Center= -8.5D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.967538 2 C s 78 -11.995910 4 C s
117 7.360531 6 C s 175 -7.313771 8 C s
470 6.591220 20 O s 499 -6.605605 21 O s
25 -6.261856 2 C px 263 -6.125123 13 N s
350 6.122324 16 N s 442 -5.336089 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161435D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.822655 9 C s 150 -12.680368 7 C s
117 -12.477396 6 C s 175 -12.527433 8 C s
49 -12.117256 3 C s 53 -10.468240 3 C s
20 9.244555 2 C s 78 9.170113 4 C s
153 8.038408 7 C pz 146 7.265550 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246296D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.918055 3 C s 204 -9.884086 9 C s
437 -5.888935 19 N s 175 5.669069 8 C s
117 5.372578 6 C s 208 -5.321699 9 C s
441 -5.219015 19 N s 78 -4.795923 4 C s
20 -4.553755 2 C s 150 4.213165 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250087D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.489527 7 C px 180 7.401379 8 C px
350 7.405157 16 N s 263 -7.202628 13 N s
122 7.118960 6 C px 124 4.980059 6 C pz
153 -4.743000 7 C pz 325 4.141734 15 O s
182 3.902349 8 C pz 25 -3.865427 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420649D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.810128 2 C s 78 -6.722748 4 C s
50 -5.980337 3 C px 151 5.510357 7 C px
122 -4.760518 6 C px 180 -4.260683 8 C px
21 -4.048353 2 C px 81 -3.692305 4 C pz
263 3.705467 13 N s 350 -3.639520 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427904D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725149 3 C s 78 -7.966870 4 C s
20 -6.870550 2 C s 267 4.632427 13 N s
354 4.399908 16 N s 437 -4.340077 19 N s
204 -4.114811 9 C s 117 2.621729 6 C s
175 2.386446 8 C s 79 -2.138893 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568100D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.412921 9 C s 204 13.246275 9 C s
150 -7.826715 7 C s 53 -7.406362 3 C s
149 7.030766 7 C pz 437 -6.882732 19 N s
78 -6.017226 4 C s 20 -5.943280 2 C s
56 5.466170 3 C pz 49 5.407338 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772519D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860187 3 C px 20 -10.610116 2 C s
78 10.556316 4 C s 81 9.378828 4 C pz
21 9.106604 2 C px 118 -8.812580 6 C px
52 7.940973 3 C pz 178 -7.927236 8 C pz
147 -7.458470 7 C px 149 -4.595459 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897437D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.309224 8 C pz 117 -4.896630 6 C s
175 4.898817 8 C s 20 -4.648835 2 C s
78 4.637911 4 C s 23 4.323581 2 C pz
118 4.312074 6 C px 81 -3.870252 4 C pz
263 -3.649130 13 N s 350 3.654229 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019953D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919725 7 C s 117 -9.199712 6 C s
175 -9.183295 8 C s 49 -7.642932 3 C s
78 7.379792 4 C s 20 7.328100 2 C s
176 5.428418 8 C px 120 -4.126035 6 C pz
267 4.026345 13 N s 354 4.028514 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200257D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.984393 9 C s 208 -6.517493 9 C s
49 -5.233733 3 C s 263 4.739063 13 N s
350 4.727957 16 N s 150 4.284506 7 C s
153 -4.180941 7 C pz 53 3.796585 3 C s
270 -3.659048 13 N pz 437 3.608355 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244302D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.445813 9 C s 153 5.689554 7 C pz
146 5.112933 7 C s 150 -4.822953 7 C s
55 4.719498 3 C py 53 -4.649907 3 C s
204 4.381468 9 C s 443 -3.623288 19 N py
151 -3.511837 7 C px 149 3.393355 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341225D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.452731 6 C pz 20 7.283342 2 C s
78 -7.294587 4 C s 147 -6.669591 7 C px
178 -6.521532 8 C pz 176 6.165877 8 C px
263 -4.934514 13 N s 350 4.940017 16 N s
442 -4.372675 19 N px 149 -4.110541 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555046D-01
MO Center= 5.2D-01, -2.2D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.665614 4 C s 20 10.434304 2 C s
120 4.527300 6 C pz 178 -3.954986 8 C pz
147 -3.644980 7 C px 263 -3.640961 13 N s
350 3.559061 16 N s 270 -3.533869 13 N pz
383 -3.223989 17 O s 296 3.179451 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564161D-01
MO Center= 5.6D-01, -4.0D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.283055 9 C s 150 -11.789089 7 C s
153 11.493309 7 C pz 53 -10.652948 3 C s
146 10.262867 7 C s 204 8.245573 9 C s
151 -7.179644 7 C px 20 -6.713551 2 C s
78 -6.294963 4 C s 178 6.108537 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664506D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453428 13 N s 354 -6.345321 16 N s
263 -5.707663 13 N s 325 -5.656761 15 O s
350 5.669147 16 N s 412 5.625677 18 O s
20 -4.326895 2 C s 78 4.340097 4 C s
118 4.148859 6 C px 176 4.052532 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701250D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269502 19 N s 204 9.731933 9 C s
208 7.361782 9 C s 49 -7.161157 3 C s
25 -5.316647 2 C px 149 5.265177 7 C pz
354 5.245727 16 N s 85 5.215953 4 C pz
267 5.130635 13 N s 175 -4.533893 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951382D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529535 7 C px 178 4.952322 8 C pz
149 4.588641 7 C pz 117 4.382515 6 C s
175 -4.344032 8 C s 354 -3.862498 16 N s
267 3.840249 13 N s 118 3.684708 6 C px
120 -3.435321 6 C pz 20 -2.774202 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035634D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475255 7 C s 204 -8.175070 9 C s
49 -6.019557 3 C s 208 -4.179119 9 C s
441 -4.069428 19 N s 437 3.909522 19 N s
124 -3.325585 6 C pz 149 -3.298223 7 C pz
178 3.294664 8 C pz 118 -3.092744 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053128D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834939 7 C s 208 10.409203 9 C s
117 -8.947775 6 C s 175 -8.896533 8 C s
78 6.665754 4 C s 20 6.630015 2 C s
153 6.313015 7 C pz 53 -5.756384 3 C s
52 5.628719 3 C pz 150 -5.599720 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114324D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.330856 8 C s 117 8.259193 6 C s
267 -7.444827 13 N s 354 7.395652 16 N s
118 6.814413 6 C px 147 6.310857 7 C px
178 6.159169 8 C pz 21 -4.221366 2 C px
149 3.918813 7 C pz 79 -3.416816 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337592D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027128 3 C s 208 -9.637963 9 C s
437 -6.601534 19 N s 117 5.602276 6 C s
175 5.556506 8 C s 150 5.052700 7 C s
53 4.997582 3 C s 153 -4.410299 7 C pz
20 -3.237033 2 C s 78 -3.215860 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440798D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661073 3 C s 204 6.907743 9 C s
146 -6.786483 7 C s 208 6.194586 9 C s
437 -6.165507 19 N s 149 3.242749 7 C pz
52 3.066682 3 C pz 440 2.649471 19 N pz
124 2.468452 6 C pz 150 -2.461451 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585139D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503173 3 C pz 437 -7.054643 19 N s
175 -6.483198 8 C s 117 -6.424809 6 C s
20 5.532994 2 C s 78 5.536502 4 C s
50 -4.532389 3 C px 124 4.149784 6 C pz
85 -3.953315 4 C pz 153 -3.578172 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718231D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682250 16 N s 263 3.631550 13 N s
118 -3.212099 6 C px 176 -3.025729 8 C px
25 2.216976 2 C px 147 -2.184224 7 C px
120 -1.877304 6 C pz 178 -1.875297 8 C pz
180 -1.820452 8 C px 85 1.797384 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813435D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.589698 8 C s 117 5.555118 6 C s
267 -4.421567 13 N s 354 4.403199 16 N s
81 4.298884 4 C pz 21 3.655116 2 C px
321 -2.880487 15 O s 408 2.876890 18 O s
20 2.647981 2 C s 78 -2.603573 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009690D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.318219 7 C s 437 7.940746 19 N s
178 6.957613 8 C pz 118 -6.863637 6 C px
117 -6.823581 6 C s 175 -6.777334 8 C s
49 -6.543348 3 C s 204 -4.491658 9 C s
81 3.709442 4 C pz 149 3.629231 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016373D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.091252 8 C s 117 6.047314 6 C s
180 4.630940 8 C px 147 4.480825 7 C px
124 4.346103 6 C pz 263 -4.203273 13 N s
350 4.139200 16 N s 118 4.070677 6 C px
178 3.901315 8 C pz 85 -3.789297 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022329D+00
MO Center= 5.4D-01, 4.5D-02, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.074532 15 O s 412 -4.045240 18 O s
120 -3.044637 6 C pz 296 2.982914 14 O s
383 -2.879684 17 O s 176 -2.733506 8 C px
50 -2.719613 3 C px 23 2.671316 2 C pz
263 -2.627453 13 N s 81 -2.470568 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -1.7D-02, -2.6D-02, -6.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043971 9 C s 153 5.944548 7 C pz
441 -5.733024 19 N s 49 -5.379979 3 C s
52 5.350671 3 C pz 150 -4.596803 7 C s
53 -4.497358 3 C s 151 -3.747291 7 C px
350 3.534890 16 N s 50 -3.426073 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044811D+00
MO Center= 1.2D-01, 9.5D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.285863 4 C s 20 13.138394 2 C s
49 -12.742463 3 C s 52 7.787143 3 C pz
79 5.637367 4 C px 50 -4.860272 3 C px
117 -4.726693 6 C s 175 -4.668500 8 C s
23 -4.540922 2 C pz 325 4.187105 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050554D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.137979 4 C s 20 -4.814587 2 C s
120 -2.980606 6 C pz 180 -2.956565 8 C px
147 2.754387 7 C px 178 2.570987 8 C pz
117 -2.485876 6 C s 124 -2.491599 6 C pz
79 2.107833 4 C px 470 -1.915643 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.0D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.014225 2 C s 78 15.356923 4 C s
208 -9.923267 9 C s 52 9.325866 3 C pz
49 -9.105066 3 C s 175 -8.090352 8 C s
117 -7.846554 6 C s 23 -7.077331 2 C pz
79 6.847172 4 C px 437 -6.746815 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065314D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.280018 4 C s 20 5.081124 2 C s
118 -3.324974 6 C px 147 -3.293126 7 C px
178 -3.258317 8 C pz 296 2.911607 14 O s
383 -2.900999 17 O s 50 -2.411867 3 C px
149 -2.005252 7 C pz 470 1.948472 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071631D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449111 9 C s 437 12.350419 19 N s
441 11.369778 19 N s 153 11.201438 7 C pz
470 -8.025199 20 O s 499 -7.981857 21 O s
53 -6.959246 3 C s 151 -6.959231 7 C px
27 6.542226 2 C pz 150 -6.543220 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085666D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.589477 4 C s 20 10.530609 2 C s
117 -8.482249 6 C s 175 -8.399559 8 C s
49 -6.372611 3 C s 208 6.299961 9 C s
153 5.879639 7 C pz 146 5.533570 7 C s
204 5.469733 9 C s 149 5.431854 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088190D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.253645 8 C s 117 13.133908 6 C s
146 -11.791188 7 C s 20 -10.876733 2 C s
78 -10.893846 4 C s 149 -7.031834 7 C pz
176 -5.794543 8 C px 23 5.286922 2 C pz
79 -5.129598 4 C px 120 4.944881 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092130D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.524149 7 C px 117 5.324071 6 C s
175 -4.789188 8 C s 50 -4.682074 3 C px
118 4.235863 6 C px 178 4.179523 8 C pz
267 -3.889175 13 N s 354 3.878924 16 N s
149 3.838299 7 C pz 438 3.805112 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100707D+00
MO Center= -5.0D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.508803 6 C s 175 -7.339761 8 C s
147 5.088383 7 C px 124 -4.925406 6 C pz
180 -4.510389 8 C px 383 4.372359 17 O s
354 -3.870915 16 N s 149 3.738711 7 C pz
499 -3.372938 21 O s 296 -3.186935 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101802D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245622 13 N s 354 10.572622 16 N s
204 -9.433169 9 C s 180 -7.695963 8 C px
124 7.087680 6 C pz 296 -6.786089 14 O s
49 -6.708464 3 C s 20 6.652656 2 C s
78 6.311386 4 C s 383 -6.088838 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106817D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068204 2 C s 78 -7.756107 4 C s
120 5.179129 6 C pz 354 5.114271 16 N s
267 -4.876487 13 N s 470 4.693899 20 O s
499 -4.664082 21 O s 176 4.176685 8 C px
180 3.509582 8 C px 178 -3.395646 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113256D+00
MO Center= 3.2D-01, -3.8D-02, -6.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.611979 7 C s 175 -12.451690 8 C s
176 10.427338 8 C px 49 -9.662936 3 C s
20 9.549765 2 C s 149 7.568698 7 C pz
78 6.863874 4 C s 23 -6.296166 2 C pz
263 -4.612862 13 N s 52 4.247010 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113431D+00
MO Center= -5.7D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.723698 7 C s 49 -15.898722 3 C s
117 -15.916402 6 C s 78 14.396498 4 C s
20 12.736730 2 C s 175 -10.463517 8 C s
79 8.437008 4 C px 120 -8.395932 6 C pz
118 -8.287877 6 C px 147 -7.636421 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126730D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.877890 3 C s 146 -5.220596 7 C s
208 -4.656517 9 C s 21 4.348985 2 C px
81 -4.309813 4 C pz 204 -4.200538 9 C s
441 -2.713075 19 N s 52 -2.684738 3 C pz
267 -2.518791 13 N s 354 -2.505319 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129878D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.173330 9 C s 146 -7.556290 7 C s
117 7.274835 6 C s 175 7.253642 8 C s
53 -6.108677 3 C s 153 6.139207 7 C pz
204 5.378181 9 C s 150 -5.275049 7 C s
151 -3.918705 7 C px 56 3.895715 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.368419 4 C pz 21 5.656969 2 C px
175 -4.974323 8 C s 50 4.904490 3 C px
117 4.879795 6 C s 178 -4.792205 8 C pz
267 -4.247634 13 N s 354 4.251873 16 N s
118 -4.151226 6 C px 296 4.023751 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145785D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.404266 2 C s 78 -10.615166 4 C s
325 7.547291 15 O s 412 -7.414366 18 O s
178 -6.854083 8 C pz 296 -5.332563 14 O s
383 5.318876 17 O s 118 -5.088378 6 C px
147 -5.024515 7 C px 23 -4.974425 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148009D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.706014 6 C s 175 25.671194 8 C s
146 -22.474224 7 C s 78 -20.787940 4 C s
20 -20.138588 2 C s 49 15.329168 3 C s
149 -13.575194 7 C pz 176 -13.355306 8 C px
120 12.194953 6 C pz 79 -10.542578 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152373D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.584149 8 C px 267 -3.549886 13 N s
354 3.549413 16 N s 117 2.904063 6 C s
124 2.781500 6 C pz 175 -2.677960 8 C s
499 -2.533967 21 O s 122 2.488482 6 C px
470 2.485833 20 O s 379 -2.424194 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161299D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.226231 8 C s 117 -9.165387 6 C s
20 8.728023 2 C s 208 -8.422733 9 C s
78 7.996354 4 C s 441 -6.362115 19 N s
437 -5.956737 19 N s 23 -5.018570 2 C pz
52 4.953579 3 C pz 150 4.510185 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165083D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.898383 4 C s 20 7.564742 2 C s
470 -7.575374 20 O s 499 7.395778 21 O s
383 6.330202 17 O s 296 -6.105308 14 O s
50 -5.907502 3 C px 355 5.299181 16 N px
442 4.964462 19 N px 270 4.891656 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169832D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.482639 2 C s 78 21.488871 4 C s
49 -21.287689 3 C s 146 21.176312 7 C s
175 -13.816290 8 C s 117 -13.715458 6 C s
79 9.764696 4 C px 149 9.648971 7 C pz
354 -9.574890 16 N s 267 -9.458541 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180460D+00
MO Center= 5.2D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.629688 9 C s 150 -15.539527 7 C s
153 15.481834 7 C pz 53 -15.319086 3 C s
49 12.354248 3 C s 78 -11.781657 4 C s
20 -11.183152 2 C s 151 -10.017264 7 C px
412 -7.844099 18 O s 325 -7.626688 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181383D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.701732 13 N s 20 10.455767 2 C s
354 10.439576 16 N s 117 -9.874023 6 C s
175 9.678137 8 C s 78 -9.376057 4 C s
499 7.849391 21 O s 470 -7.665222 20 O s
383 -7.371575 17 O s 296 6.975342 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185277D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.515760 13 N s 354 -11.406703 16 N s
325 -10.019288 15 O s 117 9.765593 6 C s
175 -9.803240 8 C s 412 9.711406 18 O s
78 -7.811590 4 C s 20 7.523260 2 C s
180 -6.678673 8 C px 124 -5.776974 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191261D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.798347 9 C s 441 -15.621271 19 N s
20 14.055154 2 C s 78 14.101242 4 C s
117 -13.482751 6 C s 175 -13.324177 8 C s
153 11.655008 7 C pz 56 9.742194 3 C pz
146 9.703478 7 C s 53 -9.611697 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197017D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.969118 9 C s 153 9.220160 7 C pz
53 -8.532386 3 C s 204 8.125369 9 C s
150 -7.465186 7 C s 49 6.588539 3 C s
146 -6.395840 7 C s 151 -5.747084 7 C px
383 3.907023 17 O s 296 3.832514 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208967D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909699 7 C s 325 9.755212 15 O s
412 9.716972 18 O s 270 5.518769 13 N pz
175 -5.239222 8 C s 117 -5.150116 6 C s
355 -4.775181 16 N px 296 -4.725269 14 O s
383 -4.716687 17 O s 356 4.272819 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214284D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.660022 14 O s 383 -7.664988 17 O s
325 -6.031446 15 O s 412 6.027866 18 O s
178 5.580832 8 C pz 81 -5.367573 4 C pz
118 4.811826 6 C px 21 -4.679102 2 C px
356 4.280149 16 N py 147 4.123737 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224500D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.424513 13 N s 354 -14.366466 16 N s
175 11.661601 8 C s 117 -11.591769 6 C s
180 -8.784120 8 C px 325 -8.610166 15 O s
412 8.626729 18 O s 147 -8.072894 7 C px
20 -7.984704 2 C s 78 7.928261 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229690D+00
MO Center= -1.2D-01, 1.1D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.223555 13 N s 354 -11.124700 16 N s
175 -10.440121 8 C s 180 -10.290337 8 C px
117 9.531818 6 C s 470 -9.381017 20 O s
50 -8.531812 3 C px 499 8.495896 21 O s
124 -8.379489 6 C pz 147 8.116802 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231866D+00
MO Center= -2.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.070369 19 N s 49 12.922261 3 C s
354 -8.452752 16 N s 153 8.313806 7 C pz
208 7.859356 9 C s 267 -7.192578 13 N s
117 6.980859 6 C s 412 6.480686 18 O s
325 6.381671 15 O s 175 5.829740 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.8D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.836032 13 N s 354 13.287074 16 N s
441 -12.440174 19 N s 208 -8.905526 9 C s
146 -8.192454 7 C s 204 6.438091 9 C s
150 5.985796 7 C s 325 -5.776109 15 O s
412 -5.736482 18 O s 292 5.551784 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.391879 9 C s 117 -10.702016 6 C s
175 -10.547723 8 C s 204 9.270475 9 C s
153 8.544070 7 C pz 53 -8.051847 3 C s
150 -7.891721 7 C s 20 7.240441 2 C s
78 7.205977 4 C s 149 6.688242 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269459D+00
MO Center= 2.3D-02, 1.5D-01, -7.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.835961 9 C s 441 13.336935 19 N s
153 11.375012 7 C pz 150 -10.848214 7 C s
53 -9.438989 3 C s 296 -9.056620 14 O s
383 -8.894871 17 O s 325 8.545114 15 O s
412 8.408111 18 O s 151 -6.965516 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277312D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.529369 17 O s 296 11.429744 14 O s
470 -9.880471 20 O s 499 9.805730 21 O s
412 9.134293 18 O s 325 -9.006419 15 O s
270 -8.880996 13 N pz 442 8.921940 19 N px
355 -7.254741 16 N px 20 7.099044 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287978D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.689463 7 C px 442 7.558261 19 N px
178 7.406986 8 C pz 499 6.634257 21 O s
470 -6.579252 20 O s 118 6.082006 6 C px
149 6.094087 7 C pz 50 -5.991065 3 C px
180 -5.813292 8 C px 124 -5.097984 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295067D+00
MO Center= 3.9D-01, -2.1D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.879273 3 C s 146 -16.083749 7 C s
208 15.585685 9 C s 20 -13.409463 2 C s
78 -13.366587 4 C s 149 -10.928965 7 C pz
176 -9.238779 8 C px 53 -7.376590 3 C s
79 -7.292365 4 C px 120 7.124539 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296125D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.380928 6 C s 175 23.317468 8 C s
20 -20.486443 2 C s 78 -20.490196 4 C s
208 -15.406835 9 C s 23 10.920350 2 C pz
146 -10.750563 7 C s 120 9.847148 6 C pz
441 9.395826 19 N s 79 -8.651216 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309717D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784357 9 C s 441 -13.996823 19 N s
117 -13.274584 6 C s 175 -13.299587 8 C s
56 8.638466 3 C pz 153 8.192865 7 C pz
53 -8.127694 3 C s 20 7.399432 2 C s
78 7.295636 4 C s 149 6.889892 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320559D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.016844 20 O s 499 -15.046782 21 O s
442 -12.031842 19 N px 78 -9.764196 4 C s
20 9.615916 2 C s 466 -8.783259 20 O s
495 8.804083 21 O s 296 8.356039 14 O s
117 8.284478 6 C s 383 -8.306315 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326269D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.104515 8 C s 117 10.979169 6 C s
442 4.995241 19 N px 147 4.754428 7 C px
118 4.334877 6 C px 50 -4.047970 3 C px
178 4.008549 8 C pz 180 -3.983460 8 C px
21 -3.932983 2 C px 20 3.782412 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335671D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.283286 3 C px 470 -11.593931 20 O s
499 11.589464 21 O s 81 10.596316 4 C pz
442 9.977468 19 N px 21 9.735530 2 C px
52 8.844366 3 C pz 466 8.624225 20 O s
495 -8.621166 21 O s 20 -7.424349 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350743D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162089 7 C px 175 -5.111813 8 C s
117 5.072703 6 C s 325 3.784856 15 O s
412 -3.772494 18 O s 178 3.540055 8 C pz
120 -3.421072 6 C pz 149 3.217704 7 C pz
50 2.694222 3 C px 470 2.445357 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353345D+00
MO Center= -4.3D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.569596 9 C s 146 10.382839 7 C s
49 -7.941651 3 C s 150 -6.460723 7 C s
437 5.707345 19 N s 53 -5.322952 3 C s
204 4.787690 9 C s 153 4.597272 7 C pz
354 -4.486313 16 N s 267 -3.823649 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354111D+00
MO Center= 2.2D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.361691 4 C s 20 7.151137 2 C s
178 -6.641914 8 C pz 118 -6.453181 6 C px
147 -5.946156 7 C px 267 -5.012010 13 N s
354 4.477923 16 N s 180 4.082621 8 C px
81 3.801538 4 C pz 325 3.770862 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382956D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274823 3 C s 146 13.742099 7 C s
20 -10.577624 2 C s 78 -10.613922 4 C s
441 -7.763331 19 N s 45 -5.667628 3 C s
52 -4.818295 3 C pz 21 4.734857 2 C px
79 -4.642466 4 C px 66 -4.466792 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387583D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796316 6 C s 175 -6.727657 8 C s
383 5.148587 17 O s 296 -5.092995 14 O s
83 -4.985889 4 C px 499 -4.544500 21 O s
470 4.476630 20 O s 25 -4.395440 2 C px
178 -4.245015 8 C pz 412 -4.197588 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408874D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.092157 9 C s 49 -9.838233 3 C s
153 9.647251 7 C pz 53 -8.802524 3 C s
150 -8.371313 7 C s 204 7.830987 9 C s
78 6.356699 4 C s 20 6.270218 2 C s
151 -6.004478 7 C px 267 -3.307762 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416842D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779379 8 C pz 78 -12.648361 4 C s
20 12.468737 2 C s 147 -11.952729 7 C px
118 -11.796501 6 C px 149 -7.676501 7 C pz
120 5.213846 6 C pz 81 4.370972 4 C pz
117 4.339942 6 C s 23 -3.903766 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418003D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.774275 8 C s 117 8.565070 6 C s
149 -6.650619 7 C pz 20 -5.032047 2 C s
120 4.720918 6 C pz 147 4.618512 7 C px
23 4.387790 2 C pz 78 -4.382752 4 C s
176 -4.249919 8 C px 79 -3.801800 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430480D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.781683 7 C s 117 -11.091711 6 C s
175 -11.109969 8 C s 208 9.783039 9 C s
178 8.907869 8 C pz 118 -8.730540 6 C px
150 -5.783767 7 C s 153 5.157080 7 C pz
78 -4.839170 4 C s 437 4.851808 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458399D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.627276 2 C s 78 -24.494014 4 C s
175 -12.949509 8 C s 117 12.837123 6 C s
50 -10.029818 3 C px 176 8.672325 8 C px
120 8.312468 6 C pz 263 -8.132951 13 N s
350 8.140307 16 N s 21 -6.496478 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465109D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.970687 3 C s 78 -13.717083 4 C s
20 -13.621383 2 C s 117 12.879885 6 C s
175 12.809255 8 C s 146 -10.873182 7 C s
204 6.835587 9 C s 79 -3.625865 4 C px
441 -3.623289 19 N s 23 3.470157 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474319D+00
MO Center= 2.8D-01, -8.0D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266259 7 C s 49 -12.278355 3 C s
117 -11.474158 6 C s 175 -11.491830 8 C s
350 4.615193 16 N s 263 4.575871 13 N s
21 -3.663533 2 C px 437 3.544608 19 N s
79 3.492079 4 C px 118 -3.342475 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478409D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.314381 8 C s 117 6.059742 6 C s
50 4.992032 3 C px 81 4.522979 4 C pz
21 3.849199 2 C px 52 3.261452 3 C pz
325 -3.056113 15 O s 412 2.995687 18 O s
23 -2.654203 2 C pz 219 2.298148 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.055816 3 C s 20 22.729030 2 C s
78 22.794304 4 C s 117 -10.931294 6 C s
175 -10.700284 8 C s 153 7.085426 7 C pz
52 6.857589 3 C pz 441 5.930744 19 N s
178 -5.821787 8 C pz 23 -5.733154 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483084D+00
MO Center= -1.2D+00, 7.9D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.942864 7 C px 178 5.835877 8 C pz
118 4.532801 6 C px 149 3.861897 7 C pz
120 -3.090747 6 C pz 81 -2.428166 4 C pz
175 -2.417930 8 C s 20 -2.224776 2 C s
21 -2.089693 2 C px 117 1.925575 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.2D-02, 4.1D-02, 7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.598512 7 C px 117 5.205948 6 C s
178 5.005492 8 C pz 175 -4.579930 8 C s
118 4.374599 6 C px 149 3.244318 7 C pz
50 -2.657105 3 C px 120 -2.599606 6 C pz
81 -2.492835 4 C pz 21 -2.163754 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499713D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.558964 6 C s 175 21.659921 8 C s
146 -20.695412 7 C s 20 -16.388547 2 C s
78 -16.375761 4 C s 49 12.588565 3 C s
149 -9.739238 7 C pz 176 -7.115836 8 C px
204 6.982040 9 C s 52 -6.780946 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525275D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704819 9 C s 208 10.106488 9 C s
20 -5.439051 2 C s 78 -5.426303 4 C s
117 5.324505 6 C s 175 5.302954 8 C s
150 -4.163544 7 C s 81 3.901851 4 C pz
200 -3.836425 9 C s 178 3.642165 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534010D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.011180 7 C s 117 -6.948517 6 C s
175 -6.974393 8 C s 149 5.041039 7 C pz
20 3.855757 2 C s 78 3.845552 4 C s
118 -3.481148 6 C px 200 3.441238 9 C s
176 3.277825 8 C px 147 -3.174002 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546537D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.760218 8 C pz 147 9.458180 7 C px
81 -8.759202 4 C pz 118 8.179516 6 C px
120 -7.642122 6 C pz 50 -7.075814 3 C px
21 -6.808729 2 C px 23 5.828991 2 C pz
149 5.832329 7 C pz 350 -4.366512 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547153D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.349606 9 C s 208 10.894598 9 C s
49 -6.597804 3 C s 437 5.764692 19 N s
146 -5.456442 7 C s 53 -5.312691 3 C s
150 -5.338305 7 C s 441 4.938144 19 N s
153 4.281382 7 C pz 200 -3.952402 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577109D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.800689 8 C pz 118 5.652141 6 C px
263 -5.498364 13 N s 350 5.494400 16 N s
147 4.818708 7 C px 21 -4.407214 2 C px
81 -4.380483 4 C pz 20 -4.333568 2 C s
78 4.315654 4 C s 267 3.269075 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578793D+00
MO Center= -4.5D-01, 6.6D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.182966 2 C px 118 -6.615472 6 C px
81 6.396775 4 C pz 50 6.297764 3 C px
178 -6.085720 8 C pz 147 -4.813458 7 C px
83 4.611573 4 C px 52 3.894080 3 C pz
3 -3.713137 1 H s 100 3.721289 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597242D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920815 7 C pz 204 7.674591 9 C s
146 7.039916 7 C s 118 -5.506312 6 C px
117 -5.442317 6 C s 175 -5.447913 8 C s
263 -4.948651 13 N s 350 -4.961830 16 N s
147 -4.915171 7 C px 176 4.936846 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606445D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953631 3 C px 81 11.795183 4 C pz
21 10.081222 2 C px 178 -9.582171 8 C pz
147 -8.059329 7 C px 118 -7.673016 6 C px
52 7.406548 3 C pz 23 -6.265708 2 C pz
120 5.990623 6 C pz 149 -4.985153 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616588D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.923981 9 C s 204 14.432764 9 C s
150 -9.738188 7 C s 53 -7.892801 3 C s
146 -5.837256 7 C s 117 -5.687140 6 C s
175 -5.677926 8 C s 226 -5.085332 10 H s
182 4.769982 8 C pz 267 4.535552 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.8D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.779739 6 C pz 176 -4.634316 8 C px
117 4.539714 6 C s 175 -4.534420 8 C s
20 -4.081761 2 C s 78 4.086095 4 C s
263 3.863832 13 N s 350 -3.835508 16 N s
264 -2.792639 13 N px 147 2.590109 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643572D+00
MO Center= -3.8D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.066435 6 C s 175 13.097432 8 C s
146 -12.714562 7 C s 20 -7.794271 2 C s
78 -7.779191 4 C s 149 -7.165184 7 C pz
437 -6.269139 19 N s 176 -6.026421 8 C px
120 5.258464 6 C pz 49 5.060909 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658961D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.139088 7 C s 149 10.043250 7 C pz
176 9.075534 8 C px 117 -8.564122 6 C s
175 -8.552915 8 C s 120 -6.893782 6 C pz
118 -6.613714 6 C px 208 -6.408354 9 C s
147 -6.192011 7 C px 200 6.058129 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681268D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.668491 7 C s 175 -6.446945 8 C s
117 -6.396599 6 C s 49 -5.711093 3 C s
200 4.501526 9 C s 149 4.344704 7 C pz
20 4.243412 2 C s 78 4.207033 4 C s
204 -3.620499 9 C s 176 3.216626 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -1.0D-01, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264261 7 C s 117 -11.228932 6 C s
175 -11.052754 8 C s 49 -10.989904 3 C s
78 7.010453 4 C s 20 6.871395 2 C s
149 4.707027 7 C pz 208 4.183046 9 C s
437 3.818830 19 N s 176 3.221134 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746077D+00
MO Center= 1.9D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.810218 8 C px 263 -5.598828 13 N s
350 5.589255 16 N s 20 4.833986 2 C s
120 4.839977 6 C pz 78 -4.736729 4 C s
118 3.295057 6 C px 175 -2.732967 8 C s
267 -2.617284 13 N s 354 2.597037 16 N s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109686 8 C pz 147 8.455519 7 C px
118 7.822132 6 C px 50 -7.177430 3 C px
81 -7.042403 4 C pz 21 -6.438147 2 C px
149 5.323407 7 C pz 120 -4.586568 6 C pz
52 -4.457635 3 C pz 175 -3.064632 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766178D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792143 9 C s 49 6.754487 3 C s
78 -6.123587 4 C s 20 -6.089049 2 C s
146 -5.633707 7 C s 176 -4.134426 8 C px
120 4.008686 6 C pz 117 3.972885 6 C s
175 3.891857 8 C s 351 3.131687 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.8D-01, -9.0D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723666 8 C pz 50 8.676068 3 C px
147 -8.709499 7 C px 81 8.224840 4 C pz
21 7.818587 2 C px 118 -7.608504 6 C px
149 -5.490467 7 C pz 52 5.367274 3 C pz
120 4.360069 6 C pz 175 3.575730 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793680D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.387463 7 C s 176 7.588805 8 C px
117 -7.333992 6 C s 175 -7.314689 8 C s
437 7.168075 19 N s 149 6.453749 7 C pz
52 -6.199671 3 C pz 120 -6.216296 6 C pz
440 -5.818329 19 N pz 208 -5.751197 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810680D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.874171 7 C s 208 6.828584 9 C s
204 6.184166 9 C s 149 5.616620 7 C pz
118 -5.097043 6 C px 176 4.523100 8 C px
117 -3.574676 6 C s 175 -3.584664 8 C s
178 3.538623 8 C pz 147 -3.481159 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830834D+00
MO Center= 3.5D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.199344 13 N s 350 -7.173148 16 N s
176 -5.741740 8 C px 120 -5.385972 6 C pz
264 -5.336502 13 N px 267 -4.914405 13 N s
354 4.888607 16 N s 353 -4.302362 16 N pz
20 -3.941231 2 C s 78 3.940672 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851034D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247949 2 C s 78 -10.256933 4 C s
50 -10.060141 3 C px 438 7.543926 19 N px
52 -6.225948 3 C pz 466 -5.547708 20 O s
495 5.542920 21 O s 263 5.296197 13 N s
350 -5.291133 16 N s 440 4.669077 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857619D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825153 19 N s 350 7.112337 16 N s
263 6.748007 13 N s 354 -4.901213 16 N s
146 -4.852471 7 C s 175 4.764166 8 C s
267 -4.726700 13 N s 117 4.692264 6 C s
204 4.402726 9 C s 441 -2.883316 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092726 13 N s 350 -8.784116 16 N s
50 3.862837 3 C px 81 3.701033 4 C pz
267 -3.630395 13 N s 354 3.429478 16 N s
21 3.278766 2 C px 52 2.437207 3 C pz
259 -2.244393 13 N s 346 2.182065 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896292D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.950127 19 N s 146 12.992936 7 C s
263 -9.821909 13 N s 350 -9.864961 16 N s
208 -9.431006 9 C s 52 -7.994640 3 C pz
118 -6.670162 6 C px 440 -5.256693 19 N pz
176 5.084080 8 C px 441 -5.054946 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920463D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.493373 2 C s 78 -8.487505 4 C s
120 5.339468 6 C pz 50 -4.509343 3 C px
176 3.979697 8 C px 178 -3.981020 8 C pz
263 -3.429289 13 N s 350 3.419116 16 N s
94 2.839374 4 C dxz 52 -2.789066 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970583D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359918 2 C s 78 10.361971 4 C s
117 -10.156656 6 C s 175 -10.160675 8 C s
49 -9.706607 3 C s 146 8.164551 7 C s
208 -6.214299 9 C s 149 6.083567 7 C pz
437 5.902596 19 N s 79 5.261362 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.551371 2 C s 78 -6.497548 4 C s
50 -4.230984 3 C px 118 -3.789774 6 C px
178 -3.752164 8 C pz 350 -3.290882 16 N s
263 3.184945 13 N s 34 3.070618 2 C dxx
94 -2.973468 4 C dxz 131 2.841232 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999903D+00
MO Center= -1.8D-01, -4.0D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408167 19 N s 204 -4.803079 9 C s
263 -4.723209 13 N s 350 -4.652617 16 N s
200 4.330411 9 C s 208 -3.964186 9 C s
120 -3.580620 6 C pz 160 -3.211654 7 C dxx
165 -3.120942 7 C dzz 78 3.043161 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040509D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555672 7 C s 208 -7.327930 9 C s
118 -5.627630 6 C px 178 4.976288 8 C pz
65 -4.741723 3 C dxz 36 -3.968959 2 C dxz
437 3.635936 19 N s 52 -3.536966 3 C pz
53 3.526495 3 C s 150 3.433321 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049948D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043669 2 C s 78 -9.047546 4 C s
120 6.080469 6 C pz 176 5.117688 8 C px
50 -4.589621 3 C px 263 -4.324670 13 N s
350 4.335372 16 N s 147 -3.800749 7 C px
178 -3.323730 8 C pz 52 -2.820338 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058902D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529141 19 N dyz 510 -1.323660 21 O dxy
55 1.256287 3 C py 481 1.195214 20 O dxy
437 1.152182 19 N s 443 -1.035484 19 N py
67 0.956795 3 C dyz 439 0.938945 19 N py
452 -0.943434 19 N dxy 49 -0.930581 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079937D+00
MO Center= 6.8D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139157 8 C pz 118 3.551818 6 C px
20 -3.136064 2 C s 78 3.126714 4 C s
147 3.061112 7 C px 133 2.136259 6 C dxz
120 -2.115834 6 C pz 149 1.899699 7 C pz
81 -1.867910 4 C pz 350 -1.769143 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085181D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702490 7 C s 65 3.284679 3 C dxz
117 -3.079531 6 C s 175 -3.079321 8 C s
36 2.505795 2 C dxz 441 -2.204897 19 N s
49 2.103193 3 C s 118 -1.914325 6 C px
92 1.791995 4 C dxx 2 -1.776481 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117769D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710950 2 C s 78 10.710494 4 C s
49 -8.135973 3 C s 437 -6.215931 19 N s
52 5.391246 3 C pz 117 -5.396908 6 C s
175 -5.400586 8 C s 65 -5.136448 3 C dxz
178 -4.569026 8 C pz 23 -4.439422 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132924D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739938 13 N s 350 -7.741786 16 N s
2 -4.168231 1 H s 99 4.170496 5 H s
92 -3.934694 4 C dxx 117 -3.503808 6 C s
175 3.494283 8 C s 189 -3.398151 8 C dxx
39 3.201340 2 C dzz 36 3.141089 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179443D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078330 3 C dxz 2 5.817139 1 H s
99 5.814608 5 H s 146 -5.749599 7 C s
92 -5.487363 4 C dxx 36 -5.411134 2 C dxz
441 4.842274 19 N s 49 -4.447680 3 C s
39 -4.195270 2 C dzz 68 4.075161 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172607 13 N s 354 -2.176799 16 N s
263 2.052693 13 N s 350 -1.933866 16 N s
452 -1.898015 19 N dxy 133 -1.824986 6 C dxz
189 1.812183 8 C dxx 296 -1.734181 14 O s
383 1.716380 17 O s 369 1.706936 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245160D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515363 16 N s 263 6.467489 13 N s
204 -4.313390 9 C s 153 4.112433 7 C pz
208 3.797351 9 C s 367 -2.874957 16 N dyy
280 -2.804879 13 N dyy 346 -2.719924 16 N s
277 -2.697927 13 N dxx 259 -2.682910 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268059D+00
MO Center= 6.3D-02, 2.3D-02, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812875 2 C s 78 -4.801317 4 C s
117 3.285401 6 C s 175 -3.268662 8 C s
133 -2.683474 6 C dxz 120 2.649788 6 C pz
189 2.289823 8 C dxx 176 2.091875 8 C px
2 2.053324 1 H s 92 2.057335 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283610D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650794 13 N s 354 3.654782 16 N s
136 3.538468 6 C dzz 92 -3.163152 4 C dxx
189 -3.155852 8 C dxx 2 -3.133905 1 H s
99 3.126865 5 H s 39 2.949769 2 C dzz
364 -2.343505 16 N dxx 191 2.268045 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318686D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635470 9 C s 437 -7.139626 19 N s
146 -5.157206 7 C s 53 -4.425816 3 C s
150 -4.346904 7 C s 441 -4.227467 19 N s
153 3.523220 7 C pz 456 3.266730 19 N dzz
451 3.166346 19 N dxx 68 -2.829975 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319814D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.789271 8 C px 267 -2.511314 13 N s
354 2.500511 16 N s 117 2.357610 6 C s
175 -2.366806 8 C s 124 2.221522 6 C pz
263 -2.170914 13 N s 350 2.157787 16 N s
191 -2.115270 8 C dxz 122 1.871423 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413237D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410286 7 C s 149 -6.423999 7 C pz
49 6.063344 3 C s 117 5.867792 6 C s
175 5.861193 8 C s 350 5.330845 16 N s
65 5.303426 3 C dxz 263 5.326147 13 N s
36 4.987169 2 C dxz 20 -4.925933 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462332D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.811245 7 C dxz 133 5.333365 6 C dxz
208 4.441045 9 C s 292 4.072885 14 O s
379 4.076925 17 O s 191 3.059534 8 C dxz
437 -2.992962 19 N s 194 -2.959943 8 C dzz
354 2.528529 16 N s 52 2.512962 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485564D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153224 13 N s 354 -5.150205 16 N s
321 5.009832 15 O s 408 -4.994602 18 O s
117 3.954035 6 C s 175 -3.971227 8 C s
292 3.783779 14 O s 379 -3.780695 17 O s
263 -3.606519 13 N s 350 3.594575 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498830D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.889878 19 N s 208 7.951273 9 C s
466 -6.965946 20 O s 495 -6.984774 21 O s
153 5.271792 7 C pz 441 -5.045336 19 N s
53 -4.261273 3 C s 496 -3.777032 21 O px
150 -3.621475 7 C s 151 -3.276679 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515190D+00
MO Center= 3.7D-01, 4.4D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.228140 7 C dxz 133 5.169506 6 C dxz
208 4.737194 9 C s 194 -4.222820 8 C dzz
36 -3.858668 2 C dxz 321 -3.639181 15 O s
408 -3.644022 18 O s 264 3.432020 13 N px
176 3.360016 8 C px 97 3.254503 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522309D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.083967 15 O s 408 5.091875 18 O s
292 -3.413394 14 O s 379 -3.422727 17 O s
266 2.947051 13 N pz 352 2.861144 16 N py
265 2.808491 13 N py 353 2.387958 16 N pz
411 2.201128 18 O pz 325 2.032270 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533909D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.670513 14 O s 379 -5.662980 17 O s
321 -4.676840 15 O s 408 4.655932 18 O s
266 -3.829629 13 N pz 352 3.467324 16 N py
265 -3.309639 13 N py 351 -3.208911 16 N px
325 -2.874267 15 O s 412 2.863437 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559113D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.763842 20 O s 495 8.737219 21 O s
438 8.338668 19 N px 50 -6.930839 3 C px
20 5.438586 2 C s 78 -5.443926 4 C s
440 5.166576 19 N pz 496 4.499494 21 O px
52 -4.285945 3 C pz 469 4.036261 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596461D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.722027 9 C s 153 3.235208 7 C pz
321 2.759097 15 O s 408 2.765702 18 O s
53 -2.453411 3 C s 150 -2.388981 7 C s
379 -2.116906 17 O s 20 2.091016 2 C s
78 2.101263 4 C s 292 -2.092292 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629813D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.475064 16 N s 267 4.429812 13 N s
146 -2.985815 7 C s 379 2.418948 17 O s
292 2.397804 14 O s 437 -2.068516 19 N s
194 -1.979526 8 C dzz 412 -1.952490 18 O s
325 -1.932675 15 O s 264 -1.809436 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635288D+00
MO Center= 5.8D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.619196 13 N s 354 -5.588522 16 N s
147 4.139906 7 C px 178 3.052538 8 C pz
120 -2.802790 6 C pz 149 2.545961 7 C pz
325 -2.148664 15 O s 412 2.135898 18 O s
20 -2.119176 2 C s 78 2.112053 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.237744 2 C dxz 438 -3.500435 19 N px
466 3.186523 20 O s 495 -3.193119 21 O s
65 3.040968 3 C dxz 68 3.040058 3 C dzz
63 -3.023444 3 C dxx 50 2.967307 3 C px
92 -2.924996 4 C dxx 16 2.605942 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719831D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.080996 19 N s 146 5.000886 7 C s
49 -4.220126 3 C s 437 4.149657 19 N s
149 3.746723 7 C pz 453 3.655159 19 N dxz
65 -3.619531 3 C dxz 118 -3.409883 6 C px
176 3.307578 8 C px 470 -3.297819 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794749D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035113 2 C s 78 9.037925 4 C s
117 -5.882930 6 C s 175 -5.867770 8 C s
23 -4.648328 2 C pz 52 4.454243 3 C pz
437 -4.280897 19 N s 49 -4.244042 3 C s
79 4.044639 4 C px 120 -3.672433 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811479D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.682157 13 N s 354 -1.683509 16 N s
412 1.246206 18 O s 325 -1.231944 15 O s
18 -1.223228 2 C py 76 1.224167 4 C py
263 1.153864 13 N s 350 -1.142306 16 N s
180 -1.038572 8 C px 81 1.024180 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834595D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322189 11 H s 245 -3.218824 12 H s
205 3.003165 9 C px 147 -2.174772 7 C px
379 -2.006315 17 O s 207 1.878876 9 C pz
118 -1.743113 6 C px 292 1.724163 14 O s
351 -1.691193 16 N px 350 -1.669240 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836095D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528145 7 C s 20 -2.182931 2 C s
78 -2.100535 4 C s 178 1.979604 8 C pz
292 -1.905394 14 O s 118 -1.880354 6 C px
149 1.649547 7 C pz 379 -1.623777 17 O s
321 1.531109 15 O s 204 1.488688 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889705D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937852 13 N s 354 2.936739 16 N s
325 -2.656310 15 O s 412 -2.656501 18 O s
20 -2.407922 2 C s 78 -2.407327 4 C s
204 2.332754 9 C s 49 2.090222 3 C s
52 -1.347776 3 C pz 144 1.332997 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930602D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189301 13 N s 354 -2.182510 16 N s
20 -1.640276 2 C s 78 1.625021 4 C s
325 -1.589478 15 O s 412 1.584020 18 O s
178 1.455142 8 C pz 147 1.329171 7 C px
50 1.304943 3 C px 235 1.162376 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981063D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899278 2 C s 78 -6.889340 4 C s
79 -5.327012 4 C px 176 4.441507 8 C px
2 4.357358 1 H s 99 -4.357594 5 H s
23 -4.180489 2 C pz 117 3.948971 6 C s
175 -3.957339 8 C s 470 -3.668612 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027472D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.076978 19 N px 470 -1.793892 20 O s
499 1.796690 21 O s 191 -1.612984 8 C dxz
292 -1.555167 14 O s 379 1.556399 17 O s
178 1.544522 8 C pz 120 -1.505440 6 C pz
20 -1.438571 2 C s 78 1.445097 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060783D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634969 9 C s 20 -5.985542 2 C s
78 -5.989219 4 C s 267 -5.097490 13 N s
354 -5.067357 16 N s 150 -4.960715 7 C s
53 -4.915798 3 C s 117 4.414941 6 C s
175 4.418094 8 C s 153 3.799347 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076985D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023821 7 C py 55 0.988038 3 C py
117 -0.986760 6 C s 175 -0.983060 8 C s
152 -0.969693 7 C py 93 -0.916838 4 C dxy
47 0.886521 3 C py 26 -0.822833 2 C py
84 -0.826843 4 C py 20 0.806539 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080196D+00
MO Center= 2.5D-01, -3.7D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265432 16 N s 267 5.229586 13 N s
412 3.652920 18 O s 325 -3.628793 15 O s
383 2.470599 17 O s 296 -2.455907 14 O s
408 -2.384041 18 O s 321 2.367987 15 O s
180 -2.189304 8 C px 263 1.796420 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137064D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.167373 9 C s 208 3.255548 9 C s
149 3.063059 7 C pz 175 2.692384 8 C s
20 -2.678720 2 C s 78 -2.632365 4 C s
117 2.588694 6 C s 146 1.999549 7 C s
118 -1.956309 6 C px 325 -1.955343 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139702D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.263970 18 O s 325 5.213702 15 O s
117 4.948707 6 C s 175 -4.893080 8 C s
408 4.218764 18 O s 321 -4.176649 15 O s
147 3.612232 7 C px 178 3.205840 8 C pz
118 3.118741 6 C px 21 -2.497124 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143810D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.740871 19 N s 208 4.999283 9 C s
146 3.497758 7 C s 204 -3.392550 9 C s
470 -3.087030 20 O s 499 -3.073109 21 O s
153 3.007594 7 C pz 225 2.852174 10 H s
150 -2.606142 7 C s 53 -2.323509 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160191D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546797 19 N s 149 -3.690733 7 C pz
204 -3.572727 9 C s 117 3.386255 6 C s
175 3.384255 8 C s 499 -3.281331 21 O s
470 -3.253964 20 O s 146 -2.648303 7 C s
133 -2.536313 6 C dxz 162 -2.517460 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192391D+00
MO Center= 3.9D-01, 6.3D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.776393 7 C s 204 3.551513 9 C s
149 3.498625 7 C pz 441 3.358229 19 N s
225 -2.864445 10 H s 147 -2.191841 7 C px
470 -2.147791 20 O s 499 -2.106337 21 O s
153 2.047621 7 C pz 133 -1.891550 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194693D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.670043 14 O s 383 9.661922 17 O s
292 -7.653065 14 O s 379 -7.648344 17 O s
267 -5.174935 13 N s 354 -5.162601 16 N s
441 4.455443 19 N s 325 -3.971502 15 O s
412 -3.975602 18 O s 270 -3.484249 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205262D+00
MO Center= 3.1D-02, 5.1D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.085971 14 O s 383 -9.094409 17 O s
292 -7.826828 14 O s 379 7.826239 17 O s
267 -5.188698 13 N s 354 5.200192 16 N s
270 -3.995577 13 N pz 355 -3.846667 16 N px
356 3.492129 16 N py 470 -3.259585 20 O s
Vector 342 Occ=0.000000D+00 E= 3.231992D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.441191 15 O s 412 6.449593 18 O s
321 -5.651048 15 O s 408 -5.649880 18 O s
267 -5.033636 13 N s 354 -5.013776 16 N s
146 3.185196 7 C s 204 3.110353 9 C s
208 -2.689109 9 C s 149 2.604612 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244582D+00
MO Center= -9.8D-01, -4.0D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -11.209457 21 O s 470 11.152907 20 O s
442 -8.094243 19 N px 495 7.422413 21 O s
466 -7.363632 20 O s 444 -5.001545 19 N pz
25 -3.429749 2 C px 85 -3.256484 4 C pz
325 3.022746 15 O s 412 -3.009097 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250691D+00
MO Center= -5.1D-01, 4.9D-02, 8.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.689256 20 O s 499 -8.564512 21 O s
466 -6.458562 20 O s 495 6.310655 21 O s
442 -5.970277 19 N px 296 4.115799 14 O s
383 -4.048556 17 O s 444 -3.716496 19 N pz
175 -3.543548 8 C s 117 3.494694 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251262D+00
MO Center= -2.9D-01, 2.8D-02, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.484400 3 C s 441 3.490667 19 N s
495 3.066093 21 O s 466 2.837856 20 O s
412 2.683106 18 O s 499 -2.531505 21 O s
325 2.464778 15 O s 408 -2.455184 18 O s
321 -2.319694 15 O s 470 -2.238673 20 O s
Vector 346 Occ=0.000000D+00 E= 3.263808D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.068865 4 C s 20 3.942797 2 C s
49 -3.171396 3 C s 175 -2.421439 8 C s
117 -2.389560 6 C s 208 2.322648 9 C s
153 2.273317 7 C pz 85 2.085455 4 C pz
124 -2.045570 6 C pz 150 -1.845430 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264210D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.576574 21 O s 470 3.382105 20 O s
442 -2.673368 19 N px 408 2.424580 18 O s
412 -2.376293 18 O s 321 -2.215625 15 O s
325 2.158693 15 O s 495 2.084861 21 O s
466 -1.904580 20 O s 25 -1.678784 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278682D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987245 15 O s 412 -7.980413 18 O s
321 -6.489794 15 O s 408 6.486136 18 O s
267 -5.778764 13 N s 354 5.769976 16 N s
117 -4.723261 6 C s 175 4.712981 8 C s
147 -4.188944 7 C px 180 3.522288 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289487D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265859 19 N s 208 7.572717 9 C s
20 -6.781021 2 C s 78 -6.787770 4 C s
470 -5.778782 20 O s 499 -5.757061 21 O s
204 5.404286 9 C s 466 5.168727 20 O s
495 5.158001 21 O s 56 -4.404146 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318571D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.050405 6 C s 175 -5.027793 8 C s
20 -3.689034 2 C s 78 3.666416 4 C s
296 -2.896649 14 O s 383 2.909754 17 O s
147 2.709312 7 C px 408 2.366691 18 O s
412 -2.362739 18 O s 321 -2.338682 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347379D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.686281 15 O s 408 5.679192 18 O s
175 4.820581 8 C s 117 4.795380 6 C s
325 -4.811641 15 O s 412 -4.808808 18 O s
225 4.607072 10 H s 49 4.504473 3 C s
78 -4.385045 4 C s 20 -4.348548 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355152D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.919055 2 C s 78 6.920392 4 C s
49 -5.847783 3 C s 117 -5.722509 6 C s
175 -5.705133 8 C s 441 -5.549964 19 N s
146 5.126876 7 C s 79 3.490747 4 C px
56 3.017525 3 C pz 23 -2.887251 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381776D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221589 7 C s 49 8.130366 3 C s
204 5.664735 9 C s 208 4.819991 9 C s
20 -3.759229 2 C s 78 -3.722048 4 C s
441 -2.913020 19 N s 53 -2.611592 3 C s
79 -2.251134 4 C px 45 -1.932187 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404428D+00
MO Center= -5.4D-02, 1.8D-02, -5.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.723157 3 C px 81 3.728586 4 C pz
78 3.683602 4 C s 52 3.199955 3 C pz
49 -2.921179 3 C s 118 -2.787692 6 C px
146 2.679210 7 C s 21 2.552755 2 C px
178 -1.888424 8 C pz 175 -1.742093 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.9D-02, 2.0D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.584394 3 C s 146 -11.561185 7 C s
20 -7.092307 2 C s 204 6.817933 9 C s
208 6.545945 9 C s 78 -6.130319 4 C s
21 3.961680 2 C px 79 -3.711773 4 C px
354 3.365073 16 N s 267 3.253957 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440358D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129475 2 C s 78 -6.120215 4 C s
117 3.474837 6 C s 175 -3.477133 8 C s
470 3.211557 20 O s 499 -3.217714 21 O s
466 -2.815643 20 O s 495 2.820460 21 O s
180 2.798014 8 C px 25 -2.783100 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445384D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585440 3 C px 81 3.068808 4 C pz
21 2.727588 2 C px 178 -2.459567 8 C pz
117 2.419831 6 C s 175 -2.394975 8 C s
52 2.204758 3 C pz 118 -2.124020 6 C px
267 1.819872 13 N s 296 -1.802829 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470986D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.425525 3 C px 20 -4.113911 2 C s
23 -4.131673 2 C pz 78 4.089695 4 C s
438 -3.378441 19 N px 52 3.340781 3 C pz
117 3.337790 6 C s 175 -3.349522 8 C s
79 -3.146495 4 C px 81 2.975013 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.482998D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281634 9 C s 146 -4.566179 7 C s
149 3.175382 7 C pz 49 2.274936 3 C s
437 2.197888 19 N s 52 -2.159781 3 C pz
147 -2.014144 7 C px 142 1.499886 7 C s
191 -1.490728 8 C dxz 267 1.442316 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494707D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731683 3 C s 20 12.612071 2 C s
78 12.611764 4 C s 117 -11.649379 6 C s
175 -11.663763 8 C s 146 10.095712 7 C s
52 7.200046 3 C pz 79 7.187710 4 C px
208 6.546249 9 C s 23 -6.177315 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537435D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.119485 6 C s 175 -3.108016 8 C s
20 2.421762 2 C s 78 -2.425764 4 C s
23 -1.514426 2 C pz 120 1.521284 6 C pz
39 1.327356 2 C dzz 94 1.271691 4 C dxz
176 1.155254 8 C px 79 -1.136548 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541704D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.274318 6 C s 175 6.266809 8 C s
208 -6.279796 9 C s 204 -5.554079 9 C s
149 -4.978529 7 C pz 146 -4.442864 7 C s
20 -4.033334 2 C s 78 -4.013006 4 C s
437 3.321315 19 N s 176 -3.286225 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551470D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931509 9 C s 204 4.515408 9 C s
149 3.197191 7 C pz 53 -2.717150 3 C s
150 -2.669470 7 C s 153 2.655335 7 C pz
78 2.573584 4 C s 20 2.554374 2 C s
175 -2.437199 8 C s 49 -2.408070 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559348D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553345 14 O s 379 -1.550361 17 O s
267 1.241020 13 N s 245 1.222949 12 H s
354 -1.208436 16 N s 205 -1.201173 9 C px
235 -1.201687 11 H s 64 -1.163319 3 C dxy
201 -1.015892 9 C px 161 -0.964740 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562969D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766651 7 C pz 204 7.130573 9 C s
117 -6.568862 6 C s 175 -6.575300 8 C s
20 6.012785 2 C s 78 6.026459 4 C s
176 5.208436 8 C px 147 -4.799635 7 C px
120 -4.603315 6 C pz 49 -4.400380 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589382D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165702 3 C s 20 -3.380229 2 C s
78 -3.370257 4 C s 117 2.156914 6 C s
175 2.138160 8 C s 149 -1.923389 7 C pz
325 1.917010 15 O s 412 1.907450 18 O s
79 -1.718901 4 C px 120 1.659382 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611702D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.659167 6 C s 175 -2.653325 8 C s
147 2.352576 7 C px 78 -1.899620 4 C s
292 1.886200 14 O s 379 -1.884118 17 O s
20 1.871087 2 C s 149 1.437487 7 C pz
2 -1.411766 1 H s 99 1.410495 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615035D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.663079 3 C s 204 -4.796380 9 C s
20 -4.724415 2 C s 78 -4.716667 4 C s
149 -3.516642 7 C pz 208 -3.107997 9 C s
21 2.758933 2 C px 225 2.639164 10 H s
52 -2.618416 3 C pz 206 2.407710 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659648D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.308576 6 C s 175 7.321808 8 C s
208 -6.878589 9 C s 149 -6.220244 7 C pz
204 -5.655334 9 C s 20 -5.374564 2 C s
78 -5.368937 4 C s 146 -5.191532 7 C s
120 4.774933 6 C pz 176 -4.705308 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681409D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701621 9 C px 325 -2.511713 15 O s
412 2.509493 18 O s 235 2.219019 11 H s
245 -2.207056 12 H s 270 -2.028927 13 N pz
219 1.978932 9 C dxy 355 -1.725414 16 N px
207 1.677193 9 C pz 201 1.611343 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686633D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493357 7 C s 117 -7.429089 6 C s
175 -7.431067 8 C s 20 5.184840 2 C s
78 5.205120 4 C s 208 -4.855271 9 C s
49 -3.000723 3 C s 149 2.994601 7 C pz
176 2.943088 8 C px 23 -2.923161 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711853D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251489 13 N s 354 -3.256949 16 N s
235 2.210820 11 H s 245 -2.213776 12 H s
180 -2.183365 8 C px 20 -2.134890 2 C s
78 2.099880 4 C s 122 -1.978806 6 C px
131 -1.973737 6 C dxx 120 -1.805489 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775750D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347799 7 C s 175 -4.158399 8 C s
117 -4.108368 6 C s 20 3.248496 2 C s
208 -3.163405 9 C s 78 3.022075 4 C s
49 -2.451038 3 C s 79 1.820904 4 C px
53 1.710505 3 C s 441 -1.709287 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781547D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111903 4 C s 20 2.901454 2 C s
178 -2.566292 8 C pz 118 -2.272541 6 C px
147 -1.665533 7 C px 97 -1.634896 4 C dzz
2 -1.582924 1 H s 99 1.524815 5 H s
412 -1.514743 18 O s 193 1.505131 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811851D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704771 4 C s 20 4.666006 2 C s
147 -4.330467 7 C px 178 -4.145043 8 C pz
118 -3.769518 6 C px 149 -2.732312 7 C pz
50 -2.681229 3 C px 34 2.440998 2 C dxx
97 -2.135809 4 C dzz 354 -2.125193 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814882D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123146 7 C s 117 -5.525026 6 C s
175 -5.527815 8 C s 149 5.112547 7 C pz
118 -4.295907 6 C px 153 -3.701405 7 C pz
176 3.249926 8 C px 147 -3.189014 7 C px
178 3.101925 8 C pz 204 2.851476 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831545D+00
MO Center= -5.2D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444734 4 C dxz 63 2.326929 3 C dxx
65 -2.319629 3 C dxz 68 -2.323469 3 C dzz
442 -2.056990 19 N px 21 1.869427 2 C px
17 1.838944 2 C px 470 1.819677 20 O s
499 -1.820696 21 O s 81 1.643071 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879396D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.170191 7 C s 49 -7.360715 3 C s
117 -7.168585 6 C s 175 -7.156426 8 C s
20 7.114733 2 C s 78 7.117893 4 C s
208 -4.172300 9 C s 79 3.528757 4 C px
23 -3.358736 2 C pz 52 2.634246 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908054D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612211 8 C s 117 4.586792 6 C s
147 3.824044 7 C px 118 3.313392 6 C px
178 2.788777 8 C pz 20 2.644849 2 C s
78 -2.620781 4 C s 149 2.373944 7 C pz
50 -1.937230 3 C px 176 1.841836 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929745D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786601 7 C s 117 -15.845336 6 C s
175 -15.841380 8 C s 49 -13.488102 3 C s
20 10.987384 2 C s 78 10.988809 4 C s
149 7.721620 7 C pz 208 7.234647 9 C s
176 5.334786 8 C px 133 -4.787069 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946169D+00
MO Center= -6.3D-01, 2.5D-02, 9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -1.032002 8 C s 117 -1.025773 6 C s
20 0.948838 2 C s 78 0.947430 4 C s
103 -0.831825 5 H py 6 -0.817417 1 H py
9 0.733830 1 H py 106 0.735510 5 H py
152 -0.684586 7 C py 93 0.601399 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948902D+00
MO Center= -6.0D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.802758 1 H py 103 -0.790277 5 H py
93 0.785394 4 C dxy 9 -0.736426 1 H py
106 0.720553 5 H py 87 -0.684075 4 C dxy
38 0.677430 2 C dyz 118 0.664571 6 C px
50 -0.610708 3 C px 32 -0.586778 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989983D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.957910 2 C s 78 9.963378 4 C s
117 -9.992034 6 C s 175 -9.991306 8 C s
49 -9.489791 3 C s 146 8.526245 7 C s
208 7.289532 9 C s 149 4.793814 7 C pz
176 4.725423 8 C px 120 -4.392290 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999213D+00
MO Center= 3.4D-01, 6.7D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.166755 2 C s 78 -4.132727 4 C s
147 -3.478288 7 C px 178 -3.004308 8 C pz
191 2.628319 8 C dxz 118 -2.273575 6 C px
120 2.159400 6 C pz 149 -2.150552 7 C pz
94 2.086502 4 C dxz 131 -1.874848 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007663D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397426 3 C s 20 -9.713333 2 C s
78 -9.724663 4 C s 117 5.166673 6 C s
175 5.166171 8 C s 65 -4.427964 3 C dxz
79 -3.262009 4 C px 23 3.230020 2 C pz
45 -2.840137 3 C s 36 -2.807954 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040044D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991863 7 C s 117 -2.201805 6 C s
175 -2.195707 8 C s 65 -2.142015 3 C dxz
162 -1.991025 7 C dxz 208 1.862972 9 C s
21 -1.688822 2 C px 81 1.663906 4 C pz
118 -1.571418 6 C px 124 1.422351 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049846D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612493 2 C s 78 -7.614459 4 C s
117 4.352270 6 C s 175 -4.349969 8 C s
50 -3.677981 3 C px 52 -2.276312 3 C pz
16 -2.238758 2 C s 74 2.239972 4 C s
92 1.927917 4 C dxx 36 -1.907718 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083520D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.437946 7 C s 117 6.274843 6 C s
175 6.260514 8 C s 20 -5.221568 2 C s
78 -5.218176 4 C s 149 -4.392581 7 C pz
176 -4.135859 8 C px 120 3.563613 6 C pz
49 3.288928 3 C s 162 2.969461 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109282D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089799 2 C s 78 -5.098799 4 C s
2 4.502337 1 H s 99 -4.504895 5 H s
92 4.352890 4 C dxx 36 -3.936528 2 C dxz
39 -3.161278 2 C dzz 16 -3.061431 2 C s
74 3.061497 4 C s 267 -2.289765 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130990D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.445007 7 C s 49 -2.897260 3 C s
117 -2.848944 6 C s 175 -2.844068 8 C s
208 2.750482 9 C s 20 2.369568 2 C s
78 2.358947 4 C s 45 1.550888 3 C s
97 -1.520005 4 C dzz 16 -1.457733 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152456D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575281 2 C s 78 -5.577239 4 C s
16 5.387297 2 C s 74 5.387764 4 C s
49 5.036261 3 C s 92 4.999094 4 C dxx
39 4.814723 2 C dzz 2 -4.077592 1 H s
99 -4.083180 5 H s 68 -3.754153 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175125D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953421 6 C s 175 -3.955258 8 C s
36 3.217092 2 C dxz 118 3.151086 6 C px
178 3.133730 8 C pz 133 2.742257 6 C dxz
147 2.439221 7 C px 2 -2.371231 1 H s
99 2.365425 5 H s 92 -2.046573 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203849D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.870407 6 C s 175 -4.860322 8 C s
147 2.671638 7 C px 20 2.187461 2 C s
78 -2.177120 4 C s 205 -2.017858 9 C px
149 1.648444 7 C pz 207 -1.248568 9 C pz
176 1.186237 8 C px 118 1.166959 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213126D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800135 3 C s 146 5.219994 7 C s
208 4.809505 9 C s 117 -3.925800 6 C s
175 -3.934491 8 C s 142 -2.971825 7 C s
113 2.362466 6 C s 171 2.363438 8 C s
160 -2.339400 7 C dxx 150 -2.074336 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232940D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.724845 4 C pz 178 -4.696989 8 C pz
118 -4.461994 6 C px 21 4.111364 2 C px
117 3.197496 6 C s 175 -3.203860 8 C s
147 -3.180798 7 C px 50 3.093730 3 C px
133 -2.904985 6 C dxz 191 2.640842 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259714D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800437 9 C s 146 -4.138148 7 C s
204 3.606977 9 C s 150 -2.220683 7 C s
53 -1.760427 3 C s 149 -1.750573 7 C pz
176 -1.550939 8 C px 65 1.512283 3 C dxz
226 -1.496633 10 H s 263 1.466886 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287342D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339599 3 C px 147 -3.022274 7 C px
133 2.774541 6 C dxz 81 2.757235 4 C pz
178 -2.624445 8 C pz 118 -2.453735 6 C px
21 2.405901 2 C px 52 2.066091 3 C pz
78 1.911537 4 C s 20 -1.897280 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351258D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707180 9 C s 65 -4.754639 3 C dxz
146 -4.031314 7 C s 49 3.847994 3 C s
178 -3.724771 8 C pz 53 -3.674595 3 C s
117 -3.605885 6 C s 175 -3.608700 8 C s
150 -3.551038 7 C s 153 3.379205 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403022D+00
MO Center= -3.5D-01, 9.6D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783028 19 N px 36 1.692367 2 C dxz
117 1.678818 6 C s 175 -1.683475 8 C s
131 -1.637829 6 C dxx 470 1.574942 20 O s
499 -1.575848 21 O s 194 1.381613 8 C dzz
113 -1.361288 6 C s 171 1.359563 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717789 9 C s 65 3.603205 3 C dxz
97 -3.070333 4 C dzz 36 3.032637 2 C dxz
45 2.611790 3 C s 142 -2.614615 7 C s
149 -2.498954 7 C pz 34 -2.371509 2 C dxx
63 2.374180 3 C dxx 131 2.217957 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471907D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916797 7 C s 208 4.989372 9 C s
162 -4.458207 7 C dxz 49 -3.811379 3 C s
117 -3.302377 6 C s 175 -3.306670 8 C s
204 3.231773 9 C s 133 -3.193268 6 C dxz
142 -2.981914 7 C s 149 2.943636 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475099D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780393 4 C pz 178 -8.339155 8 C pz
50 8.266300 3 C px 21 7.898921 2 C px
118 -7.557686 6 C px 147 -7.202029 7 C px
52 5.114279 3 C pz 149 -4.437875 7 C pz
23 -3.816513 2 C pz 120 3.538800 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553971D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030643 7 C dxz 133 7.697500 6 C dxz
65 -6.947502 3 C dxz 36 -6.777891 2 C dxz
194 -6.234669 8 C dzz 97 5.406068 4 C dzz
117 5.317191 6 C s 175 5.319276 8 C s
146 -4.929221 7 C s 20 -4.515079 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649687D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.804823 1 H s 99 -4.804022 5 H s
36 -4.050196 2 C dxz 92 3.751456 4 C dxx
20 -3.452109 2 C s 78 3.448865 4 C s
39 -2.687489 2 C dzz 147 2.530798 7 C px
189 2.292667 8 C dxx 133 -2.266919 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664924D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.921134 2 C s 78 3.919799 4 C s
208 -3.424515 9 C s 92 3.283756 4 C dxx
2 -3.224968 1 H s 99 -3.225581 5 H s
117 -3.191477 6 C s 175 -3.194713 8 C s
68 -3.109354 3 C dzz 39 2.985050 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719720D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303257 13 N s 350 -2.302788 16 N s
117 1.918227 6 C s 175 -1.921816 8 C s
189 -1.875979 8 C dxx 133 1.588439 6 C dxz
136 1.410434 6 C dzz 264 -1.273975 13 N px
180 -1.224122 8 C px 92 -1.213483 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764670D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183278 9 C s 117 -4.233273 6 C s
175 -4.238330 8 C s 162 -3.672411 7 C dxz
20 3.373076 2 C s 78 3.367789 4 C s
133 -3.330801 6 C dxz 437 -3.213708 19 N s
208 3.036404 9 C s 36 2.301747 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784572D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638803 19 N dxy 452 -1.626590 19 N dxy
64 1.043552 3 C dxy 449 1.014688 19 N dyz
455 -1.007459 19 N dyz 67 0.642937 3 C dyz
35 0.554746 2 C dxy 96 0.545971 4 C dyz
81 -0.413396 4 C pz 292 -0.414421 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798492D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648583 19 N dyz 455 -1.404727 19 N dyz
146 -1.257915 7 C s 78 -1.212407 4 C s
20 -1.177288 2 C s 49 1.098285 3 C s
117 1.004195 6 C s 446 -1.004148 19 N dxy
175 0.985080 8 C s 452 0.842277 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807194D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724266 7 C s 20 2.803133 2 C s
78 2.795371 4 C s 117 -2.763983 6 C s
175 -2.767683 8 C s 118 -2.367652 6 C px
437 -2.225140 19 N s 263 -2.123464 13 N s
350 -2.124354 16 N s 36 2.088264 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838003D+00
MO Center= 6.5D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453498 3 C s 20 -2.563536 2 C s
78 -2.564868 4 C s 146 -2.440930 7 C s
117 2.058670 6 C s 175 2.060093 8 C s
2 -1.674066 1 H s 99 -1.672935 5 H s
263 1.648937 13 N s 350 1.653342 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856006D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662689 13 N s 350 -2.662084 16 N s
50 2.541980 3 C px 21 2.426717 2 C px
81 2.363357 4 C pz 118 -2.289581 6 C px
176 -1.829986 8 C px 178 -1.640111 8 C pz
52 1.572164 3 C pz 180 -1.442175 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872552D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.427928 2 C s 78 -4.423714 4 C s
178 -3.593456 8 C pz 147 -3.455562 7 C px
120 3.086457 6 C pz 118 -2.476074 6 C px
149 -2.138762 7 C pz 176 1.661744 8 C px
23 -1.501039 2 C pz 263 -1.445884 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900882D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159201 7 C s 20 -4.537473 2 C s
78 -4.538149 4 C s 178 2.713796 8 C pz
118 -2.573454 6 C px 437 2.354054 19 N s
52 -2.261034 3 C pz 65 -1.789718 3 C dxz
36 -1.687679 2 C dxz 23 1.594609 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960810D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976682 7 C s 162 -4.429513 7 C dxz
133 -3.986955 6 C dxz 117 -3.638179 6 C s
175 -3.641052 8 C s 36 3.527119 2 C dxz
65 3.342410 3 C dxz 20 2.816128 2 C s
78 2.815828 4 C s 194 2.643589 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 5.9D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399898 7 C s 208 -1.995108 9 C s
412 1.526759 18 O s 325 1.512026 15 O s
270 1.361313 13 N pz 383 -1.266206 17 O s
296 -1.251297 14 O s 355 -1.242381 16 N px
150 1.190842 7 C s 279 -1.167971 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982371D+00
MO Center= -2.8D-01, 8.6D-04, 4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.873755 13 N pz 296 -1.827966 14 O s
383 1.818391 17 O s 325 1.740585 15 O s
412 -1.728204 18 O s 355 1.710369 16 N px
50 1.416836 3 C px 151 1.348594 7 C px
20 -1.286174 2 C s 78 1.284777 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988848D+00
MO Center= -9.1D-01, 5.2D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.375870 14 O s 383 -2.375752 17 O s
270 -1.923219 13 N pz 325 -1.895382 15 O s
412 1.893857 18 O s 355 -1.567790 16 N px
356 1.538723 16 N py 269 -1.463058 13 N py
50 -1.361559 3 C px 123 -1.304995 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992877D+00
MO Center= -1.8D+00, 3.9D-02, 3.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166123 19 N py 208 1.145599 9 C s
464 1.121958 20 O py 493 1.074489 21 O py
55 1.033090 3 C py 460 -0.901265 20 O py
489 -0.862426 21 O py 468 -0.851160 20 O py
497 -0.819012 21 O py 472 0.648667 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009078D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.962752 20 O s 499 -1.964032 21 O s
27 1.952110 2 C pz 83 1.842363 4 C px
50 -1.775345 3 C px 442 -1.696873 19 N px
151 1.664530 7 C px 20 1.518942 2 C s
78 -1.518421 4 C s 122 -1.395583 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028141D+00
MO Center= 2.1D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273204 8 C px 267 -1.851101 13 N s
354 1.846169 16 N s 124 1.807411 6 C pz
122 1.491487 6 C px 442 -1.481109 19 N px
118 -1.450740 6 C px 178 -1.399332 8 C pz
470 1.373555 20 O s 499 -1.373240 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036308D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.754801 9 C s 153 3.431490 7 C pz
150 -2.862903 7 C s 53 -2.734416 3 C s
151 -2.154647 7 C px 49 1.974976 3 C s
85 1.370209 4 C pz 121 1.328246 6 C s
179 1.327358 8 C s 146 -1.305262 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049988D+00
MO Center= -1.1D+00, 8.6D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.290549 19 N px 470 -4.235231 20 O s
499 4.235265 21 O s 85 2.814777 4 C pz
25 2.745532 2 C px 444 2.655221 19 N pz
180 -2.564112 8 C px 124 -2.401508 6 C pz
54 -2.021095 3 C px 20 -1.270106 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053847D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.968872 13 N s 354 2.968753 16 N s
133 2.261706 6 C dxz 208 2.247291 9 C s
124 2.172558 6 C pz 180 -2.156497 8 C px
176 2.004886 8 C px 149 1.830457 7 C pz
36 -1.648915 2 C dxz 120 -1.647319 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056382D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 1.831778 6 C pz 267 1.835799 13 N s
354 1.828324 16 N s 56 1.705616 3 C pz
180 -1.689054 8 C px 204 -1.555976 9 C s
208 1.416449 9 C s 437 -1.308489 19 N s
263 -1.277467 13 N s 350 -1.273500 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075328D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.722248 13 N s 354 -3.718194 16 N s
180 -2.268478 8 C px 124 -2.129927 6 C pz
120 1.947638 6 C pz 263 -1.945161 13 N s
350 1.942441 16 N s 296 -1.852553 14 O s
383 1.851553 17 O s 20 1.730503 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096054D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.054583 6 C dxz 189 -1.887612 8 C dxx
118 -1.535320 6 C px 147 -1.518482 7 C px
136 1.477824 6 C dzz 25 1.438398 2 C px
143 -1.391781 7 C px 178 -1.346266 8 C pz
264 -1.328021 13 N px 92 -1.285052 4 C dxx
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741036 9 C s 153 4.534135 7 C pz
441 -4.002550 19 N s 53 -3.214327 3 C s
151 -2.832272 7 C px 150 -2.441972 7 C s
162 2.170850 7 C dxz 437 2.090777 19 N s
65 1.822037 3 C dxz 133 1.827120 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131718D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.457302 9 C s 162 -5.396333 7 C dxz
133 -4.391785 6 C dxz 65 4.169972 3 C dxz
441 -3.740582 19 N s 36 3.601310 2 C dxz
194 3.588865 8 C dzz 53 -3.502910 3 C s
153 3.328646 7 C pz 20 3.163390 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136314D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.546417 16 N s 267 3.528685 13 N s
350 2.048909 16 N s 263 -2.021368 13 N s
325 -1.934989 15 O s 412 1.932165 18 O s
180 -1.719832 8 C px 176 1.622291 8 C px
120 1.428057 6 C pz 124 -1.391078 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163797D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612490 13 N s 350 2.607337 16 N s
208 2.582172 9 C s 437 2.575332 19 N s
267 -1.935569 13 N s 354 -1.929137 16 N s
65 -1.736853 3 C dxz 16 1.727461 2 C s
74 1.726563 4 C s 142 1.683246 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264407D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666843 13 N s 350 -3.667466 16 N s
267 -2.925473 13 N s 354 2.924109 16 N s
94 2.775219 4 C dxz 77 2.631735 4 C pz
17 2.527246 2 C px 46 2.423999 3 C px
191 2.377223 8 C dxz 133 -1.900937 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270034D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.568749 13 N s 350 -3.561808 16 N s
267 -2.608259 13 N s 354 2.603934 16 N s
191 -2.574982 8 C dxz 143 2.517173 7 C px
178 2.491988 8 C pz 120 -2.401746 6 C pz
147 2.368645 7 C px 114 2.325899 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303567D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129141 19 N s 52 -4.381171 3 C pz
146 4.315269 7 C s 45 -3.744711 3 C s
263 -3.718742 13 N s 350 -3.722890 16 N s
149 3.480382 7 C pz 20 -3.435014 2 C s
65 -3.418672 3 C dxz 78 -3.432020 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336052D+00
MO Center= 4.0D-01, -2.3D-02, -6.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107504 13 N dxz 191 1.665449 8 C dxz
270 1.363658 13 N pz 296 -1.279821 14 O s
383 1.282069 17 O s 278 1.194269 13 N dxy
355 1.151146 16 N px 368 1.152803 16 N dyz
325 1.137818 15 O s 412 -1.138848 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387528D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.650037 7 C s 204 -2.638769 9 C s
191 1.860877 8 C dxz 437 1.844781 19 N s
279 1.685750 13 N dxz 142 -1.642688 7 C s
441 -1.428016 19 N s 263 -1.323145 13 N s
350 -1.326739 16 N s 131 1.306130 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427889D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475238 13 N s 350 -3.463924 16 N s
120 -2.840428 6 C pz 176 -2.840451 8 C px
264 -2.328570 13 N px 366 -1.947740 16 N dxz
353 -1.894194 16 N pz 20 -1.626479 2 C s
78 1.615929 4 C s 171 -1.417033 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442170D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376032 7 C s 117 3.327794 6 C s
162 3.324716 7 C dxz 175 3.324789 8 C s
149 -3.177219 7 C pz 133 3.083866 6 C dxz
204 -3.032613 9 C s 20 -2.841054 2 C s
78 -2.850855 4 C s 176 -2.780743 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480617D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.129616 3 C dxz 453 -3.871397 19 N dxz
208 -2.762177 9 C s 52 -2.632477 3 C pz
146 2.606954 7 C s 440 -2.513287 19 N pz
49 1.845635 3 C s 50 1.624308 3 C px
438 1.555544 19 N px 56 -1.538671 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594718D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873321 2 C dxz 63 -2.869146 3 C dxx
65 2.861369 3 C dxz 68 2.868260 3 C dzz
20 -2.602933 2 C s 78 2.591457 4 C s
16 2.395734 2 C s 74 -2.391508 4 C s
92 -2.284452 4 C dxx 451 -2.190065 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209042D+00
MO Center= 6.7D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.001202 13 N s 350 2.008823 16 N s
208 1.503509 9 C s 259 -1.431303 13 N s
346 -1.437098 16 N s 146 1.379741 7 C s
49 -1.354964 3 C s 153 1.224825 7 C pz
282 -1.160782 13 N dzz 117 -1.051625 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216293D+00
MO Center= 6.9D-01, -3.5D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.913864 13 N s 350 -1.905594 16 N s
259 -1.425479 13 N s 346 1.419749 16 N s
282 -1.165326 13 N dzz 367 0.965690 16 N dyy
280 -0.933667 13 N dyy 364 0.922184 16 N dxx
281 -0.896255 13 N dyz 376 -0.868096 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304475D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817564 3 C dxz 63 2.228284 3 C dxx
97 -1.993383 4 C dzz 453 -1.999898 19 N dxz
208 -1.927451 9 C s 451 -1.923001 19 N dxx
437 1.913384 19 N s 16 -1.793941 2 C s
74 -1.796386 4 C s 433 -1.714969 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375448D+00
MO Center= 6.3D-01, -5.6D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.353141 13 N pz 348 -1.208897 16 N py
261 1.182161 13 N py 279 1.162962 13 N dxz
296 -1.117090 14 O s 383 1.096869 17 O s
347 1.069532 16 N px 325 1.007795 15 O s
412 -0.987188 18 O s 394 -0.936350 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375953D+00
MO Center= 6.5D-01, -3.1D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.363769 13 N pz 348 1.266366 16 N py
279 1.225552 13 N dxz 208 1.197291 9 C s
261 1.185099 13 N py 347 -1.145809 16 N px
412 1.045915 18 O s 325 1.025315 15 O s
394 1.003260 17 O dxy 383 -0.995283 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391669D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148027 19 N px 50 2.061289 3 C px
438 -1.646040 19 N px 470 1.540568 20 O s
499 -1.538750 21 O s 492 -1.506542 21 O px
20 -1.345888 2 C s 78 1.347362 4 C s
436 -1.332818 19 N pz 509 -1.305458 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687447D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.370205 21 O dyz 475 1.303845 20 O dxy
513 -0.661325 21 O dyz 481 -0.619036 20 O dxy
478 -0.428365 20 O dyz 484 0.226253 20 O dyz
504 0.196058 21 O dxy 383 0.194928 17 O s
296 -0.190607 14 O s 270 0.159057 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710787D+00
MO Center= -1.9D+00, 4.0D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.328325 21 O dyz 475 -1.040136 20 O dxy
478 0.917936 20 O dyz 513 -0.685004 21 O dyz
152 -0.563464 7 C py 481 0.553603 20 O dxy
123 0.500285 6 C py 181 0.498894 8 C py
484 -0.438248 20 O dyz 412 -0.378591 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720448D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.094859 3 C s 146 -1.962404 7 C s
208 1.577409 9 C s 204 1.385224 9 C s
20 -0.963917 2 C s 78 -0.964579 4 C s
53 -0.780582 3 C s 267 0.776457 13 N s
354 0.776107 16 N s 150 -0.754004 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731566D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620307 3 C px 81 1.533764 4 C pz
21 1.507189 2 C px 118 -1.280030 6 C px
178 -1.078818 8 C pz 52 1.002773 3 C pz
20 -0.909808 2 C s 78 0.910981 4 C s
147 -0.837010 7 C px 263 0.802772 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763594D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774284 2 C s 78 -0.776770 4 C s
266 0.732649 13 N pz 417 0.714782 18 O dxy
178 -0.668098 8 C pz 418 -0.607691 18 O dxz
351 0.599215 16 N px 321 0.595115 15 O s
408 -0.595685 18 O s 330 0.584662 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775632D+00
MO Center= 9.2D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674189 9 C s 204 2.121032 9 C s
150 -1.896354 7 C s 153 1.883952 7 C pz
53 -1.776637 3 C s 151 -1.155032 7 C px
178 1.152716 8 C pz 118 -1.096980 6 C px
20 -1.047682 2 C s 78 -1.045285 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791957D+00
MO Center= 1.9D-01, 5.0D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006374 3 C s 267 -1.918544 13 N s
354 -1.914807 16 N s 20 -1.424481 2 C s
78 -1.430020 4 C s 117 1.423387 6 C s
175 1.421624 8 C s 52 -0.960596 3 C pz
441 -0.955403 19 N s 146 0.853086 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797488D+00
MO Center= 5.5D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.055727 13 N s 354 -2.057607 16 N s
81 -1.512405 4 C pz 50 -1.433882 3 C px
21 -1.279034 2 C px 120 -1.200442 6 C pz
176 -0.972023 8 C px 52 -0.891051 3 C pz
23 0.819849 2 C pz 263 0.813858 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807230D+00
MO Center= -1.5D+00, 6.1D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801573 7 C s 117 -2.036251 6 C s
175 -2.031273 8 C s 441 1.805026 19 N s
208 -1.296761 9 C s 176 1.179096 8 C px
149 1.158325 7 C pz 120 -0.983250 6 C pz
52 -0.937782 3 C pz 65 0.834970 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810524D+00
MO Center= 8.8D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.293318 6 C px 354 1.150031 16 N s
267 -1.134482 13 N s 178 1.029834 8 C pz
205 0.903449 9 C px 331 0.856343 15 O dxz
176 0.801075 8 C px 147 0.746957 7 C px
21 -0.695592 2 C px 350 0.657228 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833327D+00
MO Center= 8.3D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563842 9 C s 204 3.780432 9 C s
150 -1.991137 7 C s 53 -1.875511 3 C s
78 1.426215 4 C s 20 1.361432 2 C s
149 1.351512 7 C pz 267 -1.213151 13 N s
354 -1.206282 16 N s 120 -1.137369 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837530D+00
MO Center= -1.5D+00, -2.5D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.793361 2 C s 78 -3.767125 4 C s
50 -2.323809 3 C px 438 1.918903 19 N px
175 -1.619623 8 C s 117 1.605684 6 C s
52 -1.437437 3 C pz 120 1.429929 6 C pz
466 -1.340954 20 O s 495 1.345079 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890215D+00
MO Center= -1.9D+00, 4.3D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.399791 21 O dxy 478 1.336641 20 O dyz
510 -1.013222 21 O dxy 484 -0.960782 20 O dyz
452 -0.707372 19 N dxy 455 -0.434984 19 N dyz
475 0.436425 20 O dxy 481 -0.334294 20 O dxy
78 0.243192 4 C s 64 0.228984 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919244D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.334515 3 C s 204 1.162955 9 C s
133 0.925141 6 C dxz 162 0.834507 7 C dxz
208 0.821029 9 C s 146 -0.660697 7 C s
331 0.662596 15 O dxz 418 0.573616 18 O dxz
330 -0.568509 15 O dxy 420 0.554938 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922923D+00
MO Center= 6.5D-01, 8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135378 6 C s 175 -1.137630 8 C s
81 0.911757 4 C pz 50 0.888780 3 C px
21 0.800821 2 C px 331 0.567299 15 O dxz
301 0.559541 14 O dxy 52 0.550898 3 C pz
387 0.529848 17 O dxx 147 0.491709 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927508D+00
MO Center= -1.8D+00, 3.1D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.350461 21 O dxy 478 -1.057500 20 O dyz
475 -0.931611 20 O dxy 510 -0.927054 21 O dxy
484 0.726023 20 O dyz 481 0.642058 20 O dxy
439 0.543530 19 N py 507 0.362733 21 O dyz
455 0.319389 19 N dyz 55 0.309575 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.1D-01, -3.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473521 7 C s 178 1.536539 8 C pz
118 -1.480323 6 C px 78 -1.301009 4 C s
20 -1.280748 2 C s 266 -0.701226 13 N pz
351 0.580953 16 N px 208 0.549486 9 C s
120 0.515841 6 C pz 418 0.513996 18 O dxz
Vector 464 Occ=0.000000D+00 E= 6.954728D+00
MO Center= 7.3D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.565063 8 C pz 20 2.437724 2 C s
78 -2.425194 4 C s 147 -2.288268 7 C px
118 -2.182853 6 C px 149 -1.417744 7 C pz
120 1.340454 6 C pz 81 0.806639 4 C pz
23 -0.739976 2 C pz 266 0.644173 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010163D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.233285 21 O dxz 438 1.032956 19 N px
511 -0.875884 21 O dxz 50 -0.793873 3 C px
476 -0.786516 20 O dxz 466 -0.644857 20 O s
440 0.641057 19 N pz 495 0.644079 21 O s
20 0.584760 2 C s 78 -0.578794 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021750D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.338348 2 C s 78 -2.333560 4 C s
178 -2.195609 8 C pz 147 -1.819340 7 C px
118 -1.664302 6 C px 120 1.575183 6 C pz
149 -1.126602 7 C pz 23 -1.031776 2 C pz
81 0.906413 4 C pz 79 -0.696992 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800915 7 C s 20 -2.136101 2 C s
78 -2.145430 4 C s 178 1.997418 8 C pz
118 -1.782476 6 C px 120 0.929320 6 C pz
23 0.872270 2 C pz 49 0.780653 3 C s
204 -0.782601 9 C s 52 -0.730196 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122759D+00
MO Center= 6.7D-01, -8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659621 7 C s 264 1.243925 13 N px
263 -1.075403 13 N s 350 -1.078484 16 N s
353 -1.047321 16 N pz 176 0.991993 8 C px
118 -0.949018 6 C px 389 -0.692737 17 O dxz
351 -0.686970 16 N px 149 0.682287 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842727 13 N s 350 1.842113 16 N s
120 1.806963 6 C pz 176 1.529126 8 C px
264 1.504639 13 N px 147 -1.400332 7 C px
20 1.382430 2 C s 78 -1.379860 4 C s
353 1.238725 16 N pz 178 -0.983766 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180843D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649191 19 N s 52 -2.997341 3 C pz
146 2.675920 7 C s 440 -2.298124 19 N pz
20 -2.123147 2 C s 78 -2.122851 4 C s
50 1.854531 3 C px 441 1.749937 19 N s
118 -1.710559 6 C px 178 1.519185 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358985D+00
MO Center= 1.0D-01, -3.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.085423 15 O s 408 3.099104 18 O s
208 -2.759808 9 C s 466 1.781579 20 O s
495 1.786496 21 O s 441 1.693187 19 N s
153 -1.667109 7 C pz 53 1.428918 3 C s
437 -1.371145 19 N s 353 1.343131 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363235D+00
MO Center= 9.1D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.368598 15 O s 408 -3.321728 18 O s
292 -2.235745 14 O s 379 2.134237 17 O s
266 1.810222 13 N pz 265 1.655516 13 N py
352 -1.653703 16 N py 353 -1.285814 16 N pz
351 1.243097 16 N px 411 -1.206799 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.364006D+00
MO Center= -1.2D-01, 3.3D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.282263 17 O s 292 3.220227 14 O s
208 -2.231273 9 C s 146 -1.812078 7 C s
495 1.619987 21 O s 466 1.604814 20 O s
351 1.563594 16 N px 266 -1.415572 13 N pz
153 -1.408151 7 C pz 267 1.414037 13 N s
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.437182 19 N s 495 2.151981 21 O s
466 2.132366 20 O s 208 -1.920572 9 C s
321 -1.791992 15 O s 408 -1.794733 18 O s
146 1.701275 7 C s 153 -1.638314 7 C pz
52 -1.619397 3 C pz 292 -1.622823 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392359D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.067078 14 O s 379 -3.070417 17 O s
267 2.675662 13 N s 354 -2.678007 16 N s
264 -1.877782 13 N px 120 -1.834801 6 C pz
176 -1.772985 8 C px 117 1.650496 6 C s
175 -1.648434 8 C s 20 -1.638451 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428367D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.284894 20 O s 495 -5.270997 21 O s
438 -4.712251 19 N px 50 4.396036 3 C px
20 -3.602387 2 C s 78 3.595244 4 C s
440 -2.920736 19 N pz 52 2.715224 3 C pz
21 2.078249 2 C px 496 -2.082529 21 O px
Vector 477 Occ=0.000000D+00 E= 8.541997D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.621827 2 C s 74 3.621561 4 C s
49 3.473126 3 C s 142 3.085228 7 C s
267 -2.873046 13 N s 354 -2.873444 16 N s
117 2.704065 6 C s 175 2.703737 8 C s
45 2.618842 3 C s 208 -2.281696 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651960D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336210 7 C s 49 -3.440603 3 C s
45 -3.136072 3 C s 441 2.706377 19 N s
146 2.632181 7 C s 16 -2.129784 2 C s
74 -2.130137 4 C s 113 2.103326 6 C s
171 2.101588 8 C s 157 -2.053119 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662539D+00
MO Center= -9.6D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.401457 2 C s 74 -3.402171 4 C s
267 -3.265168 13 N s 354 3.265560 16 N s
113 -3.227736 6 C s 171 3.228150 8 C s
117 -3.207886 6 C s 175 3.208535 8 C s
180 2.467823 8 C px 20 2.179441 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819744D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228254 9 C s 204 8.771559 9 C s
200 5.884066 9 C s 150 -5.490685 7 C s
53 -4.924349 3 C s 153 3.641170 7 C pz
212 -3.088041 9 C dxx 215 -3.099398 9 C dyy
217 -3.078890 9 C dzz 218 -2.780939 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876948D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773313 3 C s 146 6.509039 7 C s
117 -3.757179 6 C s 175 -3.725956 8 C s
45 3.445564 3 C s 441 -2.942729 19 N s
204 -2.922507 9 C s 142 2.688185 7 C s
20 -2.504635 2 C s 78 -2.472638 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882826D+00
MO Center= -9.9D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.077052 2 C s 78 -5.093220 4 C s
117 5.018605 6 C s 175 -5.043615 8 C s
16 2.862343 2 C s 74 -2.871457 4 C s
113 2.834565 6 C s 171 -2.845028 8 C s
92 1.732521 4 C dxx 189 1.704809 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011683D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583884 3 C s 146 7.447383 7 C s
20 7.353931 2 C s 78 7.353990 4 C s
117 -7.293451 6 C s 175 -7.293420 8 C s
204 -2.264577 9 C s 16 2.161734 2 C s
74 2.161174 4 C s 45 -2.071649 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.191842 19 N s 433 5.563779 19 N s
208 -3.587155 9 C s 350 -2.849054 16 N s
263 -2.828222 13 N s 346 -2.750084 16 N s
259 -2.730528 13 N s 448 -2.677276 19 N dyy
445 -2.653635 19 N dxx 450 -2.666008 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.171901 13 N s 350 -5.167690 16 N s
259 4.779450 13 N s 346 -4.775578 16 N s
271 -2.293195 13 N dxx 274 -2.290899 13 N dyy
276 -2.279615 13 N dzz 358 2.282991 16 N dxx
361 2.288442 16 N dyy 363 2.286743 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268407D+01
MO Center= -9.1D-02, -9.7D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.315364 19 N s 263 4.209949 13 N s
350 4.200422 16 N s 259 3.958608 13 N s
346 3.949995 16 N s 433 3.817472 19 N s
271 -1.888621 13 N dxx 274 -1.890828 13 N dyy
276 -1.882944 13 N dzz 358 -1.880737 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.643254 16 N s 267 4.617529 13 N s
288 3.993273 14 O s 375 -4.011289 17 O s
292 3.823439 14 O s 379 -3.840313 17 O s
317 3.548615 15 O s 404 -3.563148 18 O s
321 3.265801 15 O s 408 -3.280050 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.704249 13 N s 354 4.679858 16 N s
288 4.010761 14 O s 375 3.990547 17 O s
292 3.781079 14 O s 379 3.761496 17 O s
317 3.530297 15 O s 404 3.513272 18 O s
321 3.339861 15 O s 408 3.324116 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779418D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318332 19 N s 462 5.314726 20 O s
491 5.319282 21 O s 466 5.125824 20 O s
495 5.131437 21 O s 470 -4.538242 20 O s
499 -4.549320 21 O s 208 3.476252 9 C s
153 2.992351 7 C pz 56 -2.924115 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.782032 15 O s 412 -4.784204 18 O s
296 4.444237 14 O s 383 4.446609 17 O s
321 4.389368 15 O s 408 4.391853 18 O s
317 3.911429 15 O s 404 3.913264 18 O s
292 -3.890501 14 O s 379 -3.893712 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.598046 15 O s 412 -5.597438 18 O s
296 -5.074256 14 O s 383 5.074012 17 O s
321 -4.442281 15 O s 408 4.441453 18 O s
292 3.908193 14 O s 317 -3.898977 15 O s
379 -3.908224 17 O s 404 3.898273 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798557D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.876060 20 O s 499 -7.871333 21 O s
466 -6.167071 20 O s 495 6.160656 21 O s
442 -5.521028 19 N px 462 -5.189030 20 O s
491 5.182375 21 O s 444 -3.417361 19 N pz
474 2.349648 20 O dxx 477 2.351350 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164769 8 C s
49 5.129414 3 C s 16 3.733220 2 C s
74 3.732376 4 C s 142 3.253824 7 C s
267 -3.131987 13 N s 354 -3.132591 16 N s
194 -2.531726 8 C dzz 131 -2.177162 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092702 9 C s 208 7.930529 9 C s
146 -7.684639 7 C s 200 4.140541 9 C s
196 -3.898197 9 C s 150 -3.851597 7 C s
53 -3.632031 3 C s 49 -3.386109 3 C s
218 -3.025514 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193490 2 C s 78 -5.192969 4 C s
117 3.872569 6 C s 175 -3.875359 8 C s
16 3.618576 2 C s 74 -3.619882 4 C s
12 -2.992588 2 C s 70 2.993608 4 C s
92 2.528083 4 C dxx 39 -2.468781 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737170 9 C s 142 4.322762 7 C s
49 3.992305 3 C s 150 -4.003241 7 C s
20 -3.621956 2 C s 78 -3.621093 4 C s
146 3.443281 7 C s 200 3.430283 9 C s
204 3.181054 9 C s 53 -3.090120 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631054D+01
MO Center= 1.1D-01, 7.8D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.499200 6 C s 175 -5.306847 8 C s
113 4.082448 6 C s 171 -3.856969 8 C s
354 -3.717407 16 N s 267 3.515805 13 N s
109 -3.090574 6 C s 167 2.932050 8 C s
16 -2.607078 2 C s 136 -2.600636 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631213D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.857833 3 C s 45 4.888810 3 C s
441 -4.397699 19 N s 41 -3.844263 3 C s
68 -2.964016 3 C dzz 142 -2.786000 7 C s
63 -2.749075 3 C dxx 66 -2.529877 3 C dyy
60 -2.451156 3 C dyy 78 -2.346089 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196113 6 C s 175 5.193696 8 C s
146 -4.688587 7 C s 20 -3.964403 2 C s
78 -3.965566 4 C s 208 -3.462515 9 C s
16 -3.359074 2 C s 74 -3.357452 4 C s
113 3.240211 6 C s 171 3.238903 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098734D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205658 19 N s 433 4.610779 19 N s
208 -4.325210 9 C s 429 -3.824476 19 N s
263 -2.877003 13 N s 350 -2.880622 16 N s
454 -2.395648 19 N dyy 456 -2.375600 19 N dzz
451 -2.309274 19 N dxx 153 -2.297766 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889793 13 N s 350 -5.887329 16 N s
259 3.852317 13 N s 346 -3.850823 16 N s
255 -3.191304 13 N s 342 3.190027 16 N s
277 -2.030236 13 N dxx 369 2.023823 16 N dzz
364 1.953289 16 N dxx 282 -1.940494 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124378D+01
MO Center= -3.5D-03, -1.3D-02, 4.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048866 13 N s 350 5.049085 16 N s
437 4.768358 19 N s 259 3.321292 13 N s
346 3.321667 16 N s 433 2.893860 19 N s
255 -2.717039 13 N s 342 -2.717262 16 N s
429 -2.394602 19 N s 49 -1.909077 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741965D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.103964 13 N s 354 -5.128599 16 N s
292 3.944485 14 O s 379 -3.958842 17 O s
296 -3.598320 14 O s 383 3.611058 17 O s
321 3.172833 15 O s 408 -3.183703 18 O s
288 2.803859 14 O s 375 -2.814253 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748158D+01
MO Center= 6.7D-01, 7.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296872 13 N s 354 5.274892 16 N s
292 3.927253 14 O s 379 3.910734 17 O s
321 3.241992 15 O s 408 3.229791 18 O s
296 -3.205023 14 O s 383 -3.189221 17 O s
325 -2.900504 15 O s 412 -2.890969 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763993D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318874 19 N s 466 5.206040 20 O s
495 5.206804 21 O s 470 -4.954777 20 O s
499 -4.959772 21 O s 208 4.159457 9 C s
462 3.671570 20 O s 491 3.671845 21 O s
153 3.512966 7 C pz 56 -3.289581 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821370D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481501 15 O s 412 5.483593 18 O s
296 -4.907694 14 O s 383 -4.910296 17 O s
321 -4.679686 15 O s 408 -4.682172 18 O s
292 3.936216 14 O s 379 3.939817 17 O s
270 2.872141 13 N pz 317 -2.782064 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349699 15 O s 412 -6.354613 18 O s
296 -5.612745 14 O s 383 5.616743 17 O s
321 -4.671713 15 O s 408 4.675283 18 O s
292 3.941905 14 O s 379 -3.945059 17 O s
270 3.611817 13 N pz 356 -3.307002 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834850D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.826226 20 O s 499 -8.824410 21 O s
466 -6.346022 20 O s 495 6.343018 21 O s
442 -6.260162 19 N px 444 -3.874319 19 N pz
462 -3.556481 20 O s 491 3.554313 21 O s
458 3.094406 20 O s 487 -3.092615 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445361920222 192.860328196293 93.644246078818
192.860328196293 6484.648319133667 -65.761471162242
93.644246078818 -65.761471162242 3318.019522121125
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 0.343561 0.175050 0.175050 -0.006538
1 0 1 0 0.040937 0.018458 0.018458 0.004020
1 0 0 1 -0.547265 -0.272787 -0.272787 -0.001692
2 2 0 0 -80.810536 -852.813850 -852.813850 1624.817164
2 1 1 0 2.071080 49.353878 49.353878 -96.636675
2 1 0 1 -2.546414 31.421645 31.421645 -65.389705
2 0 2 0 -66.872765 -67.309665 -67.309665 67.746565
2 0 1 1 -2.060674 -16.966017 -16.966017 31.871360
2 0 0 2 -78.511784 -887.995514 -887.995514 1697.479244
Line search:
step= 1.00 grad=-1.2D-07 hess= 3.9D-07 energy= -885.341958 mode=accept
new step= 1.00 predicted energy= -885.341958
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
no constraints, skipping 0.000000000000000E+000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07768056 -0.03786570 2.32630829
2 C 6.0000 0.56397853 -0.02162681 1.37877637
3 C 6.0000 -0.81549908 0.02884258 1.32050095
4 C 6.0000 -1.48337491 0.08170028 0.11223346
5 H 1.0000 -2.55887861 0.14535858 0.07666601
6 C 6.0000 -0.73334226 0.05191730 -1.05094414
7 C 6.0000 0.66843260 -0.00645846 -1.08105153
8 C 6.0000 1.26786231 -0.04896779 0.18712979
9 C 6.0000 1.46129491 0.06052659 -2.35704240
10 H 1.0000 1.64913675 -0.94121830 -2.74135830
11 H 1.0000 0.92134839 0.60920996 -3.12222086
12 H 1.0000 2.42392993 0.53418649 -2.19241723
13 N 7.0000 2.74030555 -0.13795949 0.32090914
14 O 8.0000 3.25524041 0.51945767 1.21240701
15 O 8.0000 3.33008552 -0.88120429 -0.44911813
16 N 7.0000 -1.51275311 0.07643615 -2.31022654
17 O 8.0000 -2.48942798 0.80937495 -2.34175912
18 O 8.0000 -1.14110463 -0.65612146 -3.21490939
19 N 7.0000 -1.59256866 0.03755695 2.57723235
20 O 8.0000 -0.96259260 -0.00874313 3.62302720
21 O 8.0000 -2.80941023 0.09031361 2.48024084
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6350963466
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0065383434 0.0040200092 -0.0016915161
NWChem DFT Module
-----------------
swnc: ovcb 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
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 386.3
Time prior to 1st pass: 386.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247424
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419585807 -1.99D+03 6.73D-06 2.91D-06 397.4
d= 0,ls=0.0,diis 2 -885.3419560831 2.50D-06 5.21D-06 2.95D-05 408.6
d= 0,ls=0.0,diis 3 -885.3419588534 -2.77D-06 1.82D-07 1.39D-08 419.5
d= 0,ls=0.0,diis 4 -885.3419588537 -3.56D-10 1.10D-07 1.06D-08 430.7
Total DFT energy = -885.341958853713
One electron energy = -3391.783941157273
Coulomb energy = 1517.754675750245
Exchange-Corr. energy = -111.947789793299
Nuclear repulsion energy = 1100.635096346614
Numeric. integr. density = 116.000046389871
Total iterative time = 44.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552432 15 O s 313 0.463048 15 O s
325 -0.052254 15 O s 321 0.044067 15 O s
267 0.030736 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552425 18 O s 400 0.463042 18 O s
412 -0.052176 18 O s 408 0.044066 18 O s
354 0.030665 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920617D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552516 17 O s 371 0.463160 17 O s
383 -0.049285 17 O s 379 0.043013 17 O s
354 0.031160 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920617D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 2.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552524 14 O s 284 0.463167 14 O s
296 -0.049216 14 O s 292 0.043010 14 O s
267 0.031180 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -1.1D+00, -2.6D-03, 3.6D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.535414 20 O s 458 0.448752 20 O s
486 -0.137139 21 O s 487 -0.114881 21 O s
470 -0.060049 20 O s 466 0.044806 20 O s
499 0.030528 21 O s 442 0.030372 19 N px
441 0.028035 19 N s
Vector 6 Occ=2.000000D+00 E=-1.920201D+01
MO Center= -2.7D+00, 8.4D-02, 2.6D+00, r^2= 2.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.535408 21 O s 487 0.448780 21 O s
457 0.137117 20 O s 458 0.114992 20 O s
499 -0.051746 21 O s 441 0.047355 19 N s
495 0.042527 21 O s
Vector 7 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.3D+00, -1.2D-01, 4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.529500 13 N s 255 0.433241 13 N s
341 0.180052 16 N s 342 0.147297 16 N s
263 0.047664 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= -1.1D+00, 5.4D-02, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.529498 16 N s 342 0.433256 16 N s
254 -0.180045 13 N s 255 -0.147343 13 N s
350 0.047646 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459736D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029921D+01
MO Center= -3.6D-01, 3.3D-02, -8.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.509574 6 C s 109 0.407913 6 C s
166 -0.244528 8 C s 167 -0.195701 8 C s
117 0.053917 6 C s 113 0.029527 6 C s
354 -0.028128 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 8.9D-01, -3.0D-02, -4.5D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.509459 8 C s 167 0.407875 8 C s
108 0.244288 6 C s 109 0.195622 6 C s
175 0.055683 8 C s 208 -0.029949 9 C s
171 0.029505 8 C s 267 -0.028945 13 N s
117 0.028130 6 C s
Vector 12 Occ=2.000000D+00 E=-1.029462D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028665D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026530D+01
MO Center= -7.4D-01, 4.4D-02, 5.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.450849 4 C s 70 0.361011 4 C s
11 -0.340779 2 C s 12 -0.272864 2 C s
74 0.030662 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026528D+01
MO Center= -1.8D-01, 1.6D-02, 9.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.450809 2 C s 12 0.361014 2 C s
69 0.340726 4 C s 70 0.272869 4 C s
16 0.040623 2 C s 74 0.033525 4 C s
117 0.028253 6 C s 175 0.025996 8 C s
Vector 16 Occ=2.000000D+00 E=-1.021761D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278518D+00
MO Center= 6.5D-01, -4.1D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.278975 16 N s 259 0.276938 13 N s
375 0.188702 17 O s 404 0.189494 18 O s
288 0.187291 14 O s 317 0.188116 15 O s
350 0.114735 16 N s 263 0.113795 13 N s
379 0.107959 17 O s 408 0.107839 18 O s
Vector 18 Occ=2.000000D+00 E=-1.278375D+00
MO Center= 6.9D-01, -4.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.276177 13 N s 346 -0.274120 16 N s
288 0.188777 14 O s 317 0.189211 15 O s
375 -0.187403 17 O s 404 -0.187794 18 O s
263 0.126508 13 N s 350 -0.125663 16 N s
292 0.110260 14 O s 321 0.109158 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274734D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392336 19 N s 462 0.265377 20 O s
491 0.265234 21 O s 437 0.155969 19 N s
466 0.154341 20 O s 495 0.154244 21 O s
429 -0.140687 19 N s 441 0.105494 19 N s
208 -0.102521 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106170D+00
MO Center= 7.6D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256301 14 O s 317 -0.255974 15 O s
375 0.248578 17 O s 404 -0.248259 18 O s
321 -0.175161 15 O s 292 0.173356 14 O s
408 -0.169909 18 O s 379 0.168133 17 O s
262 0.117056 13 N pz 348 0.099557 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106066D+00
MO Center= 6.1D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.256014 17 O s 404 0.256724 18 O s
288 0.248310 14 O s 317 -0.249001 15 O s
408 0.174543 18 O s 379 -0.173128 17 O s
321 -0.169266 15 O s 292 0.167923 14 O s
262 0.113424 13 N pz 348 -0.102628 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102593D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353679 20 O s 491 -0.353781 21 O s
466 0.261411 20 O s 495 -0.261466 21 O s
434 0.181636 19 N px 430 0.128245 19 N px
458 -0.121055 20 O s 487 0.121089 21 O s
436 0.112399 19 N pz 492 -0.087073 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687675D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215072 6 C s 171 0.215085 8 C s
45 0.205247 3 C s 142 0.201421 7 C s
16 0.187966 2 C s 74 0.187952 4 C s
146 0.087180 7 C s 20 0.081645 2 C s
78 0.081632 4 C s 109 -0.079402 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870298D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294886 3 C s 142 -0.217158 7 C s
441 -0.154488 19 N s 113 -0.123685 6 C s
171 -0.123643 8 C s 200 -0.116872 9 C s
16 0.116227 2 C s 74 0.116224 4 C s
436 -0.111117 19 N pz 41 -0.109723 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824013D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258528 6 C s 171 -0.258539 8 C s
16 -0.164417 2 C s 74 0.164420 4 C s
267 0.158574 13 N s 354 -0.158544 16 N s
260 0.122153 13 N px 349 0.104379 16 N pz
288 0.102181 14 O s 375 -0.102176 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027669D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220830 7 C s
208 0.215604 9 C s 204 0.125900 9 C s
433 0.110558 19 N s 196 -0.106534 9 C s
153 0.104062 7 C pz 53 -0.103136 3 C s
150 -0.102431 7 C s 16 -0.094516 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706227D-01
MO Center= -2.1D-01, -9.7D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189899 19 N s 259 0.167493 13 N s
346 0.167489 16 N s 462 -0.126750 20 O s
491 -0.126755 21 O s 260 -0.120653 13 N px
208 0.118898 9 C s 436 -0.117092 19 N pz
317 -0.113279 15 O s 404 -0.113271 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593846D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279821 2 C s 74 -0.279823 4 C s
259 -0.146347 13 N s 346 0.146315 16 N s
46 0.111445 3 C px 116 -0.108079 6 C pz
317 0.107842 15 O s 404 -0.107814 18 O s
321 0.105864 15 O s 408 -0.105835 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166760D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303607 9 C s 142 -0.189822 7 C s
433 -0.153245 19 N s 16 0.123388 2 C s
74 0.123394 4 C s 145 -0.108007 7 C pz
196 -0.107930 9 C s 114 -0.101997 6 C px
462 0.094998 20 O s 491 0.094988 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407708D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209231 13 N s 346 -0.209018 16 N s
292 -0.181581 14 O s 379 0.181439 17 O s
288 -0.173165 14 O s 375 0.173018 17 O s
113 0.168214 6 C s 171 -0.168344 8 C s
321 -0.146035 15 O s 317 -0.145173 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366799D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197653 19 N s 45 0.186698 3 C s
208 0.175223 9 C s 466 0.152421 20 O s
495 0.152365 21 O s 321 -0.150458 15 O s
408 -0.150648 18 O s 259 0.148741 13 N s
346 0.149050 16 N s 462 0.148536 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102873D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354186 9 C s 153 0.228056 7 C pz
466 0.190975 20 O s 495 0.190887 21 O s
53 -0.184403 3 C s 433 -0.175538 19 N s
462 0.174087 20 O s 491 0.174028 21 O s
150 -0.169615 7 C s 151 -0.141695 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020262D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121623 13 N pz 349 -0.108397 16 N pz
442 0.108274 19 N px 261 -0.107556 13 N py
348 0.106400 16 N py 174 0.105274 8 C pz
46 -0.104732 3 C px 77 0.103355 4 C pz
114 0.100692 6 C px 319 -0.098443 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869683D-01
MO Center= 2.2D-01, -3.8D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256477 9 C s 150 -0.145376 7 C s
347 0.144880 16 N px 261 0.136817 13 N py
348 0.125796 16 N py 53 -0.114304 3 C s
262 -0.113708 13 N pz 320 -0.111839 15 O pz
290 0.110652 14 O py 377 0.109585 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795507D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325102 19 N py 431 0.213002 19 N py
439 0.204963 19 N py 493 0.172835 21 O py
464 0.171295 20 O py 497 0.125945 21 O py
468 0.124915 20 O py 489 0.115884 21 O py
460 0.114822 20 O py 47 0.088295 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772789D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157347 13 N px 267 0.131878 13 N s
354 -0.131295 16 N s 349 0.129297 16 N pz
113 -0.126938 6 C s 171 0.127178 8 C s
172 -0.122934 8 C px 116 -0.114105 6 C pz
19 -0.111254 2 C pz 256 0.104736 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694886D-01
MO Center= 1.7D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381979 9 C s 153 0.219694 7 C pz
150 -0.193626 7 C s 53 -0.189944 3 C s
348 0.156517 16 N py 261 0.151869 13 N py
151 -0.139127 7 C px 292 -0.136083 14 O s
379 -0.135889 17 O s 45 -0.129151 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654825D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182148 13 N py 348 -0.182501 16 N py
321 0.153613 15 O s 408 -0.153789 18 O s
292 -0.140118 14 O s 379 0.140463 17 O s
376 -0.135203 17 O px 407 0.130267 18 O pz
317 0.125979 15 O s 404 -0.126121 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556695D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166121 15 O s 408 0.166118 18 O s
262 0.152234 13 N pz 317 0.129547 15 O s
404 0.129539 18 O s 292 -0.127304 14 O s
379 -0.127287 17 O s 349 0.116763 16 N pz
319 -0.116082 15 O py 406 -0.113228 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523421D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223822 20 O s 495 -0.223871 21 O s
492 0.189550 21 O px 434 -0.187417 19 N px
465 0.179037 20 O pz 462 0.170603 20 O s
491 -0.170638 21 O s 488 0.133974 21 O px
461 0.126009 20 O pz 430 -0.121924 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381622D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166121 7 C s 19 0.126977 2 C pz
203 0.116596 9 C pz 436 0.108122 19 N pz
75 -0.102109 4 C px 113 -0.100591 6 C s
171 -0.100570 8 C s 15 0.091539 2 C pz
23 0.087976 2 C pz 145 -0.086262 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278166D-01
MO Center= 4.1D-02, 3.4D-02, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133683 8 C pz 262 -0.132149 13 N pz
77 0.118930 4 C pz 347 -0.117113 16 N px
114 0.115211 6 C px 143 -0.115586 7 C px
377 -0.102268 17 O py 466 -0.101358 20 O s
495 0.101403 21 O s 290 0.098672 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805103D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207742 9 C py 144 0.165612 7 C py
225 -0.154001 10 H s 198 0.146640 9 C py
206 0.141045 9 C py 224 -0.115721 10 H s
115 0.107729 6 C py 140 0.106830 7 C py
173 0.106990 8 C py 153 0.094787 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711427D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176404 4 C px 17 0.159979 2 C px
46 -0.157550 3 C px 2 0.127358 1 H s
99 -0.127355 5 H s 71 0.124438 4 C px
19 0.117640 2 C pz 13 0.114383 2 C px
42 -0.110073 3 C px 1 0.106683 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507327D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222478 9 C s 145 0.215448 7 C pz
203 -0.190552 9 C pz 141 0.145335 7 C pz
143 -0.133444 7 C px 199 -0.132899 9 C pz
174 -0.129303 8 C pz 149 0.123926 7 C pz
201 0.120199 9 C px 19 0.117631 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377656D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206460 9 C px 235 -0.179552 11 H s
245 0.179312 12 H s 197 0.149043 9 C px
205 0.134099 9 C px 203 0.127714 9 C pz
234 -0.127810 11 H s 244 0.127643 12 H s
174 0.092249 8 C pz 199 0.092199 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360145D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180128 9 C py 225 -0.161715 10 H s
47 -0.157592 3 C py 18 -0.141644 2 C py
76 -0.141588 4 C py 198 0.129873 9 C py
206 0.113997 9 C py 224 -0.113958 10 H s
51 -0.107152 3 C py 173 -0.106476 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660334D-01
MO Center= 4.1D-02, 1.1D-01, -7.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172910 17 O pz 382 0.158362 17 O pz
173 -0.149191 8 C py 115 0.147015 6 C py
289 0.137579 14 O px 293 0.129639 14 O px
18 -0.128660 2 C py 76 0.126891 4 C py
119 0.121017 6 C py 177 -0.120356 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650341D-01
MO Center= -9.1D-03, -3.1D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169684 14 O px 318 0.158755 15 O px
378 -0.159418 17 O pz 293 0.150798 14 O px
494 0.146506 21 O pz 382 -0.145602 17 O pz
322 0.141202 15 O px 498 0.135721 21 O pz
405 -0.131869 18 O px 409 -0.123913 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263845 9 C s 153 0.206254 7 C pz
180 0.188440 8 C px 124 -0.180322 6 C pz
290 0.170755 14 O py 319 -0.168517 15 O py
377 0.164478 17 O py 406 -0.164769 18 O py
323 -0.156700 15 O py 294 0.154785 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569681D-01
MO Center= 5.0D-01, -5.6D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207419 8 C px 124 0.181337 6 C pz
319 -0.165243 15 O py 406 0.164506 18 O py
323 -0.153961 15 O py 290 0.152867 14 O py
410 0.153296 18 O py 377 -0.147190 17 O py
291 -0.139765 14 O pz 294 0.140174 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554739D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285087 20 O py 493 -0.285337 21 O py
468 0.256269 20 O py 497 -0.256491 21 O py
460 0.195788 20 O py 489 -0.195967 21 O py
296 -0.086522 14 O s 383 0.086591 17 O s
452 0.081390 19 N dxy 320 -0.079209 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528304D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183757 17 O pz 289 0.180904 14 O px
494 -0.176225 21 O pz 293 0.169064 14 O px
382 -0.169580 17 O pz 498 -0.164923 21 O pz
465 -0.150400 20 O pz 208 0.131086 9 C s
469 -0.130069 20 O pz 374 -0.128148 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505324D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211416 15 O px 322 0.196431 15 O px
405 0.174921 18 O px 409 0.163467 18 O px
289 0.155313 14 O px 314 0.149075 15 O px
407 0.147849 18 O pz 293 0.136421 14 O px
411 0.136750 18 O pz 378 0.134474 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476337D-01
MO Center= 4.3D-02, -2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223744 9 C s 318 0.162229 15 O px
405 -0.155418 18 O px 322 0.154486 15 O px
409 -0.141374 18 O px 47 -0.128375 3 C py
494 -0.119493 21 O pz 56 0.113050 3 C pz
498 -0.113127 21 O pz 314 0.112060 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385871D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315739 21 O pz 463 0.299777 20 O px
498 0.291082 21 O pz 467 0.266555 20 O px
490 0.219033 21 O pz 459 0.209793 20 O px
470 0.166594 20 O s 499 -0.166464 21 O s
442 -0.163077 19 N px 469 -0.115557 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270933D-01
MO Center= 2.8D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196223 7 C py 47 0.186679 3 C py
148 -0.158087 7 C py 51 0.155089 3 C py
140 -0.128438 7 C py 322 0.127423 15 O px
318 0.126414 15 O px 173 -0.124544 8 C py
115 -0.123632 6 C py 43 0.120159 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224833D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164386 17 O pz 289 0.160743 14 O px
293 0.160060 14 O px 382 0.156924 17 O pz
115 -0.148893 6 C py 18 0.147233 2 C py
76 -0.147909 4 C py 173 0.146689 8 C py
151 0.133275 7 C px 22 0.122271 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412654D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289493 9 C s 439 0.242021 19 N py
148 0.231608 7 C py 435 0.216827 19 N py
144 0.198651 7 C py 468 -0.193800 20 O py
497 -0.193899 21 O py 464 -0.176254 20 O py
493 -0.176315 21 O py 51 0.161597 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356363D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202669 4 C py 22 0.200455 2 C py
265 -0.169268 13 N py 18 0.163446 2 C py
76 -0.163185 4 C py 352 0.163775 16 N py
261 -0.145196 13 N py 348 0.140773 16 N py
266 0.139379 13 N pz 323 0.132953 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228760D-01
MO Center= 7.0D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634866 9 C s 150 -0.315832 7 C s
53 -0.290596 3 C s 153 0.289469 7 C pz
439 -0.197763 19 N py 265 -0.192880 13 N py
352 -0.188397 16 N py 151 -0.177167 7 C px
435 -0.172483 19 N py 261 -0.164018 13 N py
Vector 62 Occ=0.000000D+00 E=-6.332901D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306222 8 C py 119 0.301924 6 C py
123 0.288973 6 C py 181 -0.285029 8 C py
84 -0.257650 4 C py 26 0.253128 2 C py
22 0.243843 2 C py 80 -0.240644 4 C py
115 0.212245 6 C py 173 -0.212576 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986440D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497721 7 C py 208 -0.384998 9 C s
123 -0.345450 6 C py 181 -0.347003 8 C py
51 0.327266 3 C py 148 0.301626 7 C py
439 -0.300140 19 N py 227 0.273325 10 H s
55 0.261485 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271824D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215093 9 C s 53 -2.111858 3 C s
441 2.064352 19 N s 150 -1.921977 7 C s
27 1.515026 2 C pz 267 1.345163 13 N s
354 1.346114 16 N s 153 1.309651 7 C pz
83 -1.302138 4 C px 4 -1.188823 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097640D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075865 9 C s 150 -2.994753 7 C s
53 -2.480344 3 C s 4 2.044666 1 H s
101 2.046205 5 H s 56 2.022706 3 C pz
83 1.711185 4 C px 27 -1.514877 2 C pz
441 -1.519011 19 N s 54 -1.245814 3 C px
Vector 66 Occ=0.000000D+00 E= 7.095991D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318545 1 H s 101 -3.317905 5 H s
83 -3.132968 4 C px 180 2.547239 8 C px
25 -2.426806 2 C px 27 -2.294135 2 C pz
124 1.908332 6 C pz 122 1.893765 6 C px
151 -1.766084 7 C px 85 -1.144609 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167272D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.677197 9 C s 267 -2.833208 13 N s
354 -2.833288 16 N s 441 -2.843227 19 N s
121 1.957835 6 C s 179 1.957257 8 C s
237 -1.648002 11 H s 247 -1.647303 12 H s
56 1.367082 3 C pz 122 -1.190116 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938880D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.644332 9 C s 227 -3.897374 10 H s
150 -3.631886 7 C s 53 -3.129873 3 C s
211 2.009671 9 C pz 210 -1.852676 9 C py
237 1.720646 11 H s 247 1.718996 12 H s
153 1.567759 7 C pz 182 1.512953 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097590D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840451 11 H s 247 -3.839282 12 H s
4 2.780729 1 H s 101 -2.779099 5 H s
83 -2.144829 4 C px 209 2.022198 9 C px
27 -1.797196 2 C pz 211 1.252275 9 C pz
25 -1.244994 2 C px 151 -1.063912 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477456D-02
MO Center= 1.8D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073146 9 C s 150 -4.282367 7 C s
56 -4.089633 3 C pz 53 -3.982354 3 C s
153 3.477161 7 C pz 180 3.457096 8 C px
441 3.454423 19 N s 124 -3.046567 6 C pz
85 2.661466 4 C pz 54 2.546536 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987592D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.433988 9 C s 150 -4.006559 7 C s
53 -3.753462 3 C s 153 3.739869 7 C pz
151 -2.304570 7 C px 227 2.247460 10 H s
85 1.805404 4 C pz 211 1.629198 9 C pz
25 -1.427538 2 C px 441 1.279503 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906124D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.437485 9 C s 153 4.811349 7 C pz
150 -3.962976 7 C s 53 -3.547430 3 C s
101 -3.173339 5 H s 4 -3.139143 1 H s
56 3.103307 3 C pz 211 3.076654 9 C pz
151 -2.968149 7 C px 441 -2.012370 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937215D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.647519 8 C px 124 5.739200 6 C pz
122 5.706675 6 C px 267 -5.630687 13 N s
354 5.633723 16 N s 151 -3.099473 7 C px
237 2.872031 11 H s 247 -2.863790 12 H s
182 2.562779 8 C pz 4 -2.122325 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145597D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092864 9 C s 150 -11.575581 7 C s
53 -10.679827 3 C s 153 6.806968 7 C pz
441 5.309890 19 N s 211 4.817722 9 C pz
151 -4.345703 7 C px 24 -3.055625 2 C s
82 -3.056615 4 C s 209 -2.908037 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566069D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.028914 8 C px 124 5.046679 6 C pz
267 -4.540275 13 N s 354 4.541199 16 N s
122 3.348788 6 C px 25 -2.241035 2 C px
54 2.194085 3 C px 442 -1.983954 19 N px
85 -1.922857 4 C pz 470 1.684164 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864899D-02
MO Center= 6.2D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.247411 9 C s 150 -5.643702 7 C s
153 5.195615 7 C pz 53 -5.061955 3 C s
151 -3.367961 7 C px 152 -3.041892 7 C py
227 2.758853 10 H s 123 2.686770 6 C py
55 2.630615 3 C py 181 2.583514 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306942D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.250842 9 C s 150 -10.723700 7 C s
53 -8.908132 3 C s 153 7.090922 7 C pz
211 4.934987 9 C pz 151 -4.318560 7 C px
209 -3.180263 9 C px 56 3.119133 3 C pz
122 -3.039410 6 C px 182 2.916463 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041673D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143730 13 N s 354 -5.138635 16 N s
296 -2.655225 14 O s 383 2.642951 17 O s
180 -2.353800 8 C px 124 -2.063231 6 C pz
54 -2.020372 3 C px 25 1.909343 2 C px
237 1.705941 11 H s 247 -1.694966 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160305D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.515768 9 C s 441 5.402962 19 N s
153 3.945512 7 C pz 4 -3.374862 1 H s
27 3.351443 2 C pz 101 -3.348784 5 H s
227 -3.048047 10 H s 83 -3.004068 4 C px
53 -2.805656 3 C s 121 2.554644 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547830D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954049 4 C px 4 -3.993984 1 H s
101 4.011696 5 H s 27 3.811948 2 C pz
25 3.241847 2 C px 209 -2.231984 9 C px
151 2.092195 7 C px 26 -1.374639 2 C py
122 -1.371071 6 C px 211 -1.373541 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736909D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.016957 9 C s 153 3.062057 7 C pz
325 -2.772655 15 O s 412 -2.779019 18 O s
123 2.690343 6 C py 181 2.614737 8 C py
237 -2.108973 11 H s 247 -2.088017 12 H s
121 1.955088 6 C s 179 1.954832 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027155D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084871 1 H s 101 -5.079326 5 H s
267 4.612668 13 N s 354 -4.634792 16 N s
83 -4.508367 4 C px 27 -4.406221 2 C pz
180 -4.005709 8 C px 237 -3.688719 11 H s
247 3.698817 12 H s 124 -3.185012 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114324D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287377 9 C s 150 -10.702228 7 C s
53 -10.060710 3 C s 153 7.353929 7 C pz
267 5.563587 13 N s 354 5.556006 16 N s
151 -4.515585 7 C px 85 3.877128 4 C pz
27 3.838220 2 C pz 227 -3.844116 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151046D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.431253 9 C s 153 11.423632 7 C pz
150 -10.732040 7 C s 53 -10.126461 3 C s
151 -7.068177 7 C px 27 6.379871 2 C pz
211 5.582527 9 C pz 83 -4.775754 4 C px
85 4.787368 4 C pz 209 -3.527436 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166331D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.271900 9 C s 150 -6.121845 7 C s
53 -5.727905 3 C s 441 -3.856596 19 N s
56 3.154153 3 C pz 325 -3.046523 15 O s
412 -3.048147 18 O s 237 -2.999611 11 H s
247 -2.996113 12 H s 55 2.922781 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287932D-01
MO Center= -7.0D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.010496 8 C px 124 6.176135 6 C pz
25 -4.645130 2 C px 85 -3.932870 4 C pz
54 3.444351 3 C px 122 3.142859 6 C px
325 -2.517534 15 O s 412 2.518898 18 O s
83 -2.467783 4 C px 237 2.275070 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314956D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.991581 9 C s 150 -7.005198 7 C s
53 -5.876675 3 C s 4 5.173640 1 H s
101 5.142612 5 H s 83 4.190923 4 C px
296 4.109099 14 O s 383 4.097119 17 O s
267 -3.750639 13 N s 227 -3.730377 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347821D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.558812 4 C px 237 -6.074914 11 H s
247 5.984067 12 H s 101 5.780796 5 H s
4 -5.726544 1 H s 27 5.583787 2 C pz
209 -5.259609 9 C px 151 5.233392 7 C px
122 -4.376905 6 C px 153 3.481875 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350350D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.446741 9 C s 441 -16.075462 19 N s
56 10.885053 3 C pz 150 -10.738118 7 C s
53 -9.487193 3 C s 153 7.460858 7 C pz
54 -6.742532 3 C px 182 6.321096 8 C pz
211 5.778779 9 C pz 122 -5.277857 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404323D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.305907 9 C s 56 8.190531 3 C pz
124 8.028460 6 C pz 441 -7.815171 19 N s
227 -7.007949 10 H s 180 -6.526038 8 C px
210 -6.461148 9 C py 247 5.317195 12 H s
237 5.280903 11 H s 54 -4.929745 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448783D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961967 8 C px 267 -7.704316 13 N s
354 7.733569 16 N s 25 -7.410397 2 C px
122 6.953346 6 C px 124 6.419086 6 C pz
83 -6.238548 4 C px 442 -5.698571 19 N px
151 -5.602971 7 C px 54 5.286442 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510159D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.044962 8 C px 25 -5.562188 2 C px
124 5.537347 6 C pz 122 5.196858 6 C px
83 -4.555996 4 C px 442 -4.260415 19 N px
85 -4.110427 4 C pz 54 4.051111 3 C px
267 -3.953743 13 N s 354 3.934220 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534637D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.328538 9 C s 325 -4.433788 15 O s
412 -4.452799 18 O s 55 -3.090444 3 C py
152 -2.973617 7 C py 441 2.909227 19 N s
356 -2.795714 16 N py 269 -2.768174 13 N py
354 2.614246 16 N s 267 2.561211 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581643D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.039764 9 C s 153 13.873440 7 C pz
150 -12.706082 7 C s 53 -12.534621 3 C s
441 9.659753 19 N s 151 -8.662856 7 C px
85 7.698910 4 C pz 56 -6.943153 3 C pz
25 -5.915093 2 C px 27 5.482346 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618244D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259344 15 O s 412 -7.256684 18 O s
296 -6.281954 14 O s 383 6.264472 17 O s
356 -5.833952 16 N py 269 5.674602 13 N py
270 5.469907 13 N pz 181 -5.122543 8 C py
123 5.017092 6 C py 355 4.094172 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654553D-01
MO Center= 4.4D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.248444 13 N s 354 -10.286509 16 N s
124 -7.573705 6 C pz 180 -7.423178 8 C px
325 -4.142742 15 O s 412 4.142452 18 O s
357 3.076758 16 N pz 237 2.820436 11 H s
209 2.804721 9 C px 247 -2.800518 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664943D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.599550 9 C s 153 22.545631 7 C pz
150 -21.693564 7 C s 53 -20.394218 3 C s
267 -16.824716 13 N s 354 -16.795570 16 N s
151 -14.001187 7 C px 180 12.494761 8 C px
85 11.078560 4 C pz 121 10.764997 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729979D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.684956 7 C py 441 -9.583803 19 N s
123 -9.279301 6 C py 181 -9.243608 8 C py
55 -5.807742 3 C py 26 5.572961 2 C py
84 5.577605 4 C py 210 -5.227219 9 C py
56 4.752511 3 C pz 208 -3.742649 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770666D-01
MO Center= 1.6D-01, -1.3D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.976231 9 C s 150 -21.727712 7 C s
441 17.032988 19 N s 53 -16.738097 3 C s
211 9.956004 9 C pz 153 9.655624 7 C pz
354 6.925898 16 N s 124 6.666095 6 C pz
267 6.582354 13 N s 182 6.429501 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777132D-01
MO Center= 5.5D-02, -2.7D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.240097 13 N s 354 12.086885 16 N s
180 11.229998 8 C px 124 9.819315 6 C pz
442 -5.602532 19 N px 122 5.351398 6 C px
470 5.048903 20 O s 499 -4.951348 21 O s
85 -4.558489 4 C pz 25 -4.179473 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863508D-01
MO Center= 6.6D-02, 1.4D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.715140 13 N s 354 14.685552 16 N s
180 13.984597 8 C px 122 11.691509 6 C px
124 9.518454 6 C pz 151 -9.300295 7 C px
182 6.344787 8 C pz 442 5.861996 19 N px
153 -5.708539 7 C pz 470 -5.409767 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891882D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.613087 9 C s 150 -18.387701 7 C s
53 -17.498972 3 C s 153 15.940021 7 C pz
441 -12.994455 19 N s 56 10.746988 3 C pz
151 -10.207249 7 C px 211 8.059693 9 C pz
152 -6.787928 7 C py 54 -6.567051 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979244D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.276651 9 C s 153 10.724126 7 C pz
441 -10.427030 19 N s 56 9.353004 3 C pz
53 -7.185402 3 C s 151 -6.551482 7 C px
267 6.298588 13 N s 354 6.215510 16 N s
54 -5.773132 3 C px 150 -5.637169 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036453D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555815 7 C py 354 -8.394911 16 N s
267 -8.313856 13 N s 208 8.015621 9 C s
181 -7.934859 8 C py 123 -7.448329 6 C py
441 7.201496 19 N s 56 -7.155862 3 C pz
180 5.841782 8 C px 124 -5.486917 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138344D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.100951 9 C s 441 -12.434522 19 N s
267 10.427533 13 N s 56 10.030983 3 C pz
354 9.965446 16 N s 150 -9.699338 7 C s
124 9.452489 6 C pz 53 -9.376966 3 C s
180 -8.311259 8 C px 153 7.819870 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148776D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.151364 8 C px 124 14.126314 6 C pz
354 9.682702 16 N s 267 -9.159284 13 N s
122 8.946632 6 C px 85 -8.809744 4 C pz
25 -8.324721 2 C px 151 -6.841165 7 C px
442 -6.060632 19 N px 54 5.955096 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178914D-01
MO Center= 2.2D-01, -6.2D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.447192 8 C px 124 11.227629 6 C pz
122 9.795784 6 C px 151 -9.548610 7 C px
153 -5.952802 7 C pz 27 5.303205 2 C pz
85 -5.235192 4 C pz 355 -5.228392 16 N px
4 -4.284570 1 H s 101 4.294079 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238905D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.830549 9 C s 150 -28.170243 7 C s
53 -26.960026 3 C s 153 25.875703 7 C pz
151 -15.638993 7 C px 211 12.823561 9 C pz
56 9.936709 3 C pz 209 -8.192867 9 C px
152 7.835118 7 C py 441 -7.471419 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373550D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.555886 6 C px 354 7.818167 16 N s
267 -7.501472 13 N s 151 -7.355632 7 C px
182 6.617765 8 C pz 180 5.559355 8 C px
270 -5.019293 13 N pz 153 -4.694833 7 C pz
355 -4.277212 16 N px 383 -4.232119 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389340D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.966610 13 N s 354 5.492189 16 N s
441 5.290593 19 N s 83 -4.771016 4 C px
180 -4.090590 8 C px 27 3.927018 2 C pz
25 3.085204 2 C px 124 3.086661 6 C pz
56 -2.580709 3 C pz 325 -2.513251 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426666D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.442494 9 C s 53 -10.007778 3 C s
150 -9.247409 7 C s 153 8.365936 7 C pz
151 -5.495896 7 C px 211 5.243738 9 C pz
124 4.681348 6 C pz 152 -4.201992 7 C py
56 4.053691 3 C pz 441 3.802827 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451238D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.852007 13 N s 354 -5.764693 16 N s
151 -4.761553 7 C px 412 3.457376 18 O s
325 -3.392346 15 O s 83 -3.342782 4 C px
356 3.067880 16 N py 4 3.023159 1 H s
123 -2.957421 6 C py 470 2.953351 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484823D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.189453 9 C s 150 -28.216461 7 C s
53 -25.449587 3 C s 153 22.667340 7 C pz
151 -14.177231 7 C px 211 9.378492 9 C pz
85 9.218181 4 C pz 25 -8.847781 2 C px
24 -8.197544 2 C s 82 -8.195566 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564126D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489577 19 N px 470 -4.366902 20 O s
499 4.384488 21 O s 25 4.242152 2 C px
85 3.817391 4 C pz 444 3.418675 19 N pz
54 -3.223429 3 C px 269 2.336270 13 N py
356 -2.231978 16 N py 56 -2.010499 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618707D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.393377 9 C s 150 -22.019763 7 C s
53 -19.784461 3 C s 153 13.593684 7 C pz
56 10.540078 3 C pz 182 9.234506 8 C pz
151 -8.648096 7 C px 124 8.067820 6 C pz
211 7.819218 9 C pz 54 -6.470900 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714073D-01
MO Center= -4.1D-01, -4.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.094951 16 N s 267 7.052170 13 N s
442 -6.740584 19 N px 85 -4.362882 4 C pz
470 4.276100 20 O s 499 -4.274193 21 O s
444 -4.154797 19 N pz 27 3.965555 2 C pz
25 -2.957581 2 C px 357 -2.926128 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738420D-01
MO Center= -8.9D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.920733 13 N s 354 6.910374 16 N s
150 -4.222574 7 C s 325 -3.738450 15 O s
412 -3.733734 18 O s 356 -3.555427 16 N py
355 3.513305 16 N px 270 -3.325893 13 N pz
269 -3.307818 13 N py 117 -3.224385 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829383D-01
MO Center= -4.7D-01, 6.3D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.577366 7 C px 180 -10.485668 8 C px
25 9.592621 2 C px 83 9.360107 4 C px
122 -8.801945 6 C px 153 7.947682 7 C pz
124 -7.564397 6 C pz 85 6.232391 4 C pz
267 -5.901445 13 N s 354 5.844427 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866839D-01
MO Center= 3.2D-02, -4.9D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.329625 2 C px 83 10.222430 4 C px
442 9.658514 19 N px 54 -8.135357 3 C px
499 7.506171 21 O s 470 -6.655241 20 O s
208 -6.609660 9 C s 444 6.388623 19 N pz
151 5.806613 7 C px 101 5.576060 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867844D-01
MO Center= -1.7D-01, 2.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.615924 9 C s 153 16.675525 7 C pz
85 11.699654 4 C pz 27 10.795957 2 C pz
53 -10.582381 3 C s 151 -9.126192 7 C px
150 -8.755272 7 C s 124 -8.252359 6 C pz
121 6.535370 6 C s 179 6.419904 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917016D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.042245 2 C px 54 -7.017441 3 C px
85 6.843665 4 C pz 442 6.788217 19 N px
355 -6.089195 16 N px 151 -5.609544 7 C px
270 -5.177488 13 N pz 209 5.133810 9 C px
56 -4.340951 3 C pz 444 4.190445 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967784D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.731776 7 C pz 443 4.040059 19 N py
151 -3.814256 7 C px 150 -3.368117 7 C s
123 3.252101 6 C py 325 -3.232414 15 O s
181 3.198438 8 C py 412 -3.171877 18 O s
146 3.106621 7 C s 208 -3.076304 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042847D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.711602 9 C s 55 -4.722814 3 C py
146 -4.193710 7 C s 443 4.097852 19 N py
354 -3.997796 16 N s 267 -3.969946 13 N s
441 3.685794 19 N s 53 -3.546092 3 C s
153 2.606960 7 C pz 152 2.504018 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074232D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264819 4 C px 27 5.974758 2 C pz
296 -5.927482 14 O s 383 5.919560 17 O s
123 5.538611 6 C py 181 -5.385688 8 C py
356 -5.300059 16 N py 269 5.132336 13 N py
267 4.771933 13 N s 25 4.742566 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111675D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.781975 9 C s 153 10.601123 7 C pz
53 -10.232835 3 C s 150 -8.818561 7 C s
267 -7.313496 13 N s 354 -7.323305 16 N s
151 -6.650000 7 C px 85 6.587424 4 C pz
121 5.752200 6 C s 179 5.745215 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177027D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.330333 8 C px 124 10.049713 6 C pz
122 9.818932 6 C px 151 -7.266960 7 C px
25 -6.071501 2 C px 83 -5.044946 4 C px
54 4.484770 3 C px 153 -4.482517 7 C pz
85 -4.456857 4 C pz 442 -4.452307 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224226D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.814973 7 C pz 208 13.417606 9 C s
151 -10.053880 7 C px 53 -8.781279 3 C s
56 7.613468 3 C pz 55 7.446975 3 C py
150 -6.325111 7 C s 441 5.228758 19 N s
121 5.144772 6 C s 179 5.156694 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246329D-01
MO Center= 1.0D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.013559 2 C pz 83 6.653513 4 C px
122 -6.242055 6 C px 182 -6.043028 8 C pz
151 5.169815 7 C px 209 -4.769086 9 C px
354 -4.394009 16 N s 267 4.217281 13 N s
356 4.086804 16 N py 269 -3.992272 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276812D-01
MO Center= -2.5D-01, -6.5D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.447797 7 C pz 151 -12.772383 7 C px
208 12.292317 9 C s 53 -10.781467 3 C s
85 10.431251 4 C pz 27 9.951958 2 C pz
150 -8.338521 7 C s 124 -8.222818 6 C pz
56 -6.994724 3 C pz 25 -6.639439 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294533D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.757639 9 C s 53 -13.324602 3 C s
150 -12.504139 7 C s 124 11.319897 6 C pz
153 10.605819 7 C pz 180 -9.412775 8 C px
56 8.422916 3 C pz 357 -7.024610 16 N pz
182 6.517002 8 C pz 151 -6.371550 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358370D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.839695 8 C px 124 12.931989 6 C pz
122 7.116491 6 C px 267 -6.743421 13 N s
354 6.708734 16 N s 85 -6.227668 4 C pz
27 5.373010 2 C pz 442 -4.399059 19 N px
25 -4.377001 2 C px 54 4.383500 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426760D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.750869 7 C pz 210 8.721099 9 C py
151 -8.212893 7 C px 267 -7.458335 13 N s
354 -7.483210 16 N s 227 7.215012 10 H s
152 -6.399664 7 C py 226 6.060471 10 H s
296 5.100266 14 O s 383 5.113014 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463305D-01
MO Center= 5.6D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.179468 6 C pz 180 12.007409 8 C px
85 -10.956080 4 C pz 25 -9.913775 2 C px
442 -9.417556 19 N px 54 7.508385 3 C px
325 6.449136 15 O s 412 -6.481185 18 O s
470 6.449221 20 O s 499 -6.430549 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509924D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204925 9 C s 153 22.861614 7 C pz
85 20.647289 4 C pz 150 -20.207010 7 C s
53 -18.304852 3 C s 25 -17.042448 2 C px
180 15.672630 8 C px 124 -15.307992 6 C pz
151 -14.533802 7 C px 27 12.286007 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635318D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.210477 9 C s 325 -7.577738 15 O s
412 -7.566296 18 O s 55 -7.145717 3 C py
267 7.052116 13 N s 354 7.056666 16 N s
153 6.184580 7 C pz 146 5.635939 7 C s
180 4.593800 8 C px 124 -4.561454 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676069D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.840900 7 C px 122 -10.055276 6 C px
267 -9.144062 13 N s 354 9.107213 16 N s
182 -8.717481 8 C pz 153 8.566132 7 C pz
442 8.593259 19 N px 270 8.352026 13 N pz
355 7.275772 16 N px 54 -6.377428 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805119D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.492875 2 C pz 83 6.597870 4 C px
151 4.779547 7 C px 442 -4.662053 19 N px
267 -4.295305 13 N s 354 4.259953 16 N s
182 -4.135835 8 C pz 247 -4.107508 12 H s
237 4.007630 11 H s 4 -3.809913 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828126D-01
MO Center= 1.0D-02, 1.2D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841628 9 C s 182 11.907718 8 C pz
56 10.695801 3 C pz 124 10.713085 6 C pz
85 -9.822129 4 C pz 27 -9.146224 2 C pz
441 -8.293591 19 N s 153 -8.091447 7 C pz
122 -8.028595 6 C px 54 -6.663776 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908617D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.547828 9 C s 441 -23.031315 19 N s
153 19.670405 7 C pz 53 -14.472979 3 C s
151 -11.976935 7 C px 150 -11.792829 7 C s
470 9.982077 20 O s 499 9.965300 21 O s
56 8.763194 3 C pz 444 -7.143286 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957469D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.335007 13 N s 354 -23.435277 16 N s
180 -13.929145 8 C px 122 -13.493233 6 C px
296 -12.201966 14 O s 383 12.262470 17 O s
151 11.175748 7 C px 325 -9.383565 15 O s
412 9.360975 18 O s 124 -8.872946 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041358D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398535 9 C s 153 18.382659 7 C pz
441 -16.233373 19 N s 53 -12.123515 3 C s
56 11.905962 3 C pz 151 -11.569818 7 C px
267 -11.386668 13 N s 354 -11.291011 16 N s
121 8.515491 6 C s 179 8.508604 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139879D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.919980 13 N s 354 21.839994 16 N s
124 14.636610 6 C pz 180 -13.445478 8 C px
441 -11.048695 19 N s 325 -10.849497 15 O s
412 -10.785183 18 O s 153 -8.111887 7 C pz
357 -6.876360 16 N pz 56 6.521638 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205778D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.210082 14 O s 383 8.212669 17 O s
441 8.217449 19 N s 325 -7.991733 15 O s
412 -7.989417 18 O s 146 -6.176850 7 C s
180 -5.434673 8 C px 270 -5.139986 13 N pz
356 -5.061148 16 N py 269 -4.853835 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342734D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.491321 16 N s 180 15.255754 8 C px
267 -14.616181 13 N s 124 13.861908 6 C pz
122 7.845467 6 C px 78 -7.250229 4 C s
20 7.166271 2 C s 412 -6.312218 18 O s
325 6.084676 15 O s 151 -5.671022 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368894D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.330580 13 N s 354 17.624698 16 N s
56 13.228292 3 C pz 180 -11.438376 8 C px
296 -9.724112 14 O s 383 -9.482488 17 O s
124 9.007943 6 C pz 25 8.571819 2 C px
54 -8.314728 3 C px 146 -8.344496 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493464D-01
MO Center= -4.4D-01, -4.8D-03, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.159946 9 C s 53 -23.757262 3 C s
150 -23.617705 7 C s 153 22.664845 7 C pz
56 17.165902 3 C pz 441 -15.746044 19 N s
151 -12.176304 7 C px 54 -10.218966 3 C px
78 10.262253 4 C s 117 -9.503023 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495203D-01
MO Center= 5.5D-01, -3.2D-02, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.476160 13 N pz 296 -11.376087 14 O s
151 11.060118 7 C px 383 10.305145 17 O s
180 -9.486159 8 C px 355 9.484238 16 N px
122 -8.201877 6 C px 267 8.166776 13 N s
325 8.114139 15 O s 354 -7.781414 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538735D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.943622 9 C s 150 -28.962843 7 C s
53 -24.958738 3 C s 153 23.335249 7 C pz
441 22.568080 19 N s 151 -14.823765 7 C px
211 10.230236 9 C pz 470 -7.913450 20 O s
499 -7.717298 21 O s 78 -7.439518 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606390D-01
MO Center= 9.0D-03, 1.5D-01, 8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.669098 8 C px 267 -13.503165 13 N s
354 13.540741 16 N s 124 12.937700 6 C pz
325 12.835472 15 O s 412 -12.790847 18 O s
122 7.591854 6 C px 499 7.433716 21 O s
470 -7.371527 20 O s 357 -6.762407 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759636D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.551819 9 C s 150 -23.237451 7 C s
53 -20.910889 3 C s 153 19.026131 7 C pz
151 -11.881500 7 C px 441 8.360024 19 N s
211 8.301757 9 C pz 204 5.567646 9 C s
85 5.471445 4 C pz 209 -5.139208 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793498D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.457315 9 C s 153 18.419628 7 C pz
53 -17.592800 3 C s 150 -16.421494 7 C s
412 12.525463 18 O s 325 12.449293 15 O s
151 -11.415264 7 C px 56 11.166691 3 C pz
441 -10.541859 19 N s 383 -9.272005 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827049D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.167953 14 O s 383 -8.200197 17 O s
356 4.725826 16 N py 81 -4.672391 4 C pz
175 -4.675601 8 C s 117 4.651848 6 C s
269 -4.570084 13 N py 470 -4.363414 20 O s
499 4.362642 21 O s 21 -4.321471 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924358D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.800094 9 C s 354 -4.748254 16 N s
267 -4.575665 13 N s 53 -4.240689 3 C s
150 -4.112602 7 C s 153 3.558305 7 C pz
55 -3.351885 3 C py 49 3.113509 3 C s
204 2.976266 9 C s 26 2.863383 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950783D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510454 14 O s 383 -12.430608 17 O s
325 -9.853032 15 O s 412 9.863009 18 O s
117 -9.360228 6 C s 175 9.333801 8 C s
180 9.351944 8 C px 356 8.147290 16 N py
269 -7.826775 13 N py 270 -7.835902 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017524D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748557 20 O s 499 22.763375 21 O s
442 20.972038 19 N px 444 12.981899 19 N pz
25 9.565885 2 C px 85 9.347921 4 C pz
54 -6.887531 3 C px 180 -6.783502 8 C px
124 -5.942499 6 C pz 56 -4.276434 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102540D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834581 9 C s 441 -14.658813 19 N s
53 -10.914109 3 C s 56 10.579664 3 C pz
153 10.585053 7 C pz 49 10.275107 3 C s
150 -9.559896 7 C s 325 -7.118317 15 O s
412 -7.093845 18 O s 267 6.923849 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136570D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.849436 19 N px 470 -20.903332 20 O s
499 20.862888 21 O s 85 13.703749 4 C pz
25 13.371663 2 C px 444 12.908254 19 N pz
325 -10.687510 15 O s 412 10.732332 18 O s
124 -9.939685 6 C pz 180 -9.796676 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256595D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.406291 15 O s 412 -6.328846 18 O s
296 -5.402016 14 O s 383 5.317566 17 O s
356 -5.074331 16 N py 269 4.914601 13 N py
270 4.810148 13 N pz 355 4.058836 16 N px
181 -3.840051 8 C py 123 3.742934 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288229D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.106362 9 C s 153 13.836457 7 C pz
53 -10.329853 3 C s 150 -9.762763 7 C s
151 -8.400251 7 C px 412 5.419810 18 O s
325 5.335702 15 O s 383 -4.953676 17 O s
296 -4.887198 14 O s 56 4.630733 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374447D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.096972 13 N s 354 -12.136539 16 N s
180 -10.181053 8 C px 124 -8.434154 6 C pz
122 -6.187735 6 C px 442 4.990572 19 N px
117 4.954359 6 C s 175 -4.945895 8 C s
25 4.670327 2 C px 85 4.536502 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461457D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935881 19 N s 49 -8.347632 3 C s
124 -5.889869 6 C pz 56 -5.810520 3 C pz
267 -5.360876 13 N s 153 5.070252 7 C pz
354 -5.071455 16 N s 204 -4.944161 9 C s
182 -4.715846 8 C pz 27 4.684627 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677217D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357333 9 C s 153 14.704559 7 C pz
53 -14.450584 3 C s 150 -14.292318 7 C s
204 9.763029 9 C s 441 9.636567 19 N s
354 9.516295 16 N s 267 9.465362 13 N s
151 -9.177900 7 C px 27 7.464076 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777531D-01
MO Center= -4.0D-02, -6.9D-02, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.418391 19 N s 117 -8.108962 6 C s
175 -7.718241 8 C s 208 5.317276 9 C s
146 4.578162 7 C s 78 4.552481 4 C s
20 4.157249 2 C s 267 4.132403 13 N s
150 -3.915866 7 C s 176 -3.537595 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785206D-01
MO Center= 5.7D-01, 1.6D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.568816 16 N s 267 8.284254 13 N s
151 -6.379780 7 C px 175 6.241471 8 C s
20 -5.941114 2 C s 78 5.668964 4 C s
117 -5.688166 6 C s 25 -5.208869 2 C px
83 -4.062580 4 C px 153 -4.017516 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934913D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259308 9 C s 153 14.228338 7 C pz
204 14.277925 9 C s 53 -11.973586 3 C s
150 -10.147193 7 C s 151 -9.043128 7 C px
146 -8.438048 7 C s 121 7.080135 6 C s
179 7.069048 8 C s 85 6.534709 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961356D-01
MO Center= -5.4D-02, -8.7D-02, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725209 13 N s 354 -11.680930 16 N s
117 8.611376 6 C s 175 -8.610132 8 C s
442 -4.752627 19 N px 470 4.184117 20 O s
499 -4.177287 21 O s 27 3.895043 2 C pz
20 3.619183 2 C s 78 -3.629252 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183989D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811925 3 C s 146 6.787605 7 C s
153 6.391522 7 C pz 208 6.360180 9 C s
117 -6.326996 6 C s 175 -6.264254 8 C s
152 -5.572076 7 C py 441 -5.521296 19 N s
151 -4.151071 7 C px 150 -3.943269 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204737D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.891887 16 N py 383 6.785733 17 O s
296 -6.729468 14 O s 269 6.565908 13 N py
412 -6.301542 18 O s 325 6.150685 15 O s
270 5.363633 13 N pz 83 -4.320096 4 C px
355 4.321187 16 N px 27 -3.468103 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277523D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882120 19 N s 49 11.586308 3 C s
152 6.227268 7 C py 56 5.442912 3 C pz
208 4.981997 9 C s 210 -4.815556 9 C py
124 4.769237 6 C pz 226 -4.074373 10 H s
123 -4.017681 6 C py 180 -4.026078 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307045D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.196527 4 C px 27 5.494262 2 C pz
20 5.203026 2 C s 78 -5.210839 4 C s
25 5.025678 2 C px 3 -4.110646 1 H s
100 4.106185 5 H s 4 -3.792165 1 H s
101 3.779502 5 H s 54 -3.466207 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436553D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.039462 13 N s 354 -6.872691 16 N s
175 -6.416171 8 C s 83 -6.327233 4 C px
117 6.303169 6 C s 27 -6.162527 2 C pz
180 -5.089222 8 C px 3 4.696783 1 H s
100 -4.664843 5 H s 124 -4.509964 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463932D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.430521 7 C pz 124 -5.225990 6 C pz
354 -5.082493 16 N s 208 -4.910853 9 C s
267 -4.797843 13 N s 151 -4.676311 7 C px
226 4.644050 10 H s 182 -3.903936 8 C pz
180 3.704546 8 C px 117 3.590621 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474369D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.581157 8 C s 117 6.544891 6 C s
83 -5.315538 4 C px 27 -4.907734 2 C pz
267 4.834656 13 N s 354 -4.780187 16 N s
4 3.588435 1 H s 101 -3.579366 5 H s
180 -3.320519 8 C px 124 -3.089946 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537128D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.040882 9 C s 204 15.538580 9 C s
150 -15.081438 7 C s 53 -13.250337 3 C s
226 -8.881656 10 H s 146 -8.440152 7 C s
182 7.383972 8 C pz 211 6.470153 9 C pz
124 6.248601 6 C pz 122 -5.103369 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692893D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.795552 9 C s 153 12.615198 7 C pz
53 -9.132125 3 C s 150 -8.726241 7 C s
151 -7.797618 7 C px 49 5.583400 3 C s
146 -4.607173 7 C s 85 4.003435 4 C pz
121 3.329490 6 C s 179 3.331524 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818618D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677712 3 C s 153 -10.082654 7 C pz
267 9.940626 13 N s 354 9.925787 16 N s
146 9.408990 7 C s 441 -8.564448 19 N s
151 6.194829 7 C px 20 -5.997717 2 C s
78 -5.992274 4 C s 263 -4.649210 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887001D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.749118 9 C s 150 -11.215381 7 C s
53 -10.714876 3 C s 153 10.166202 7 C pz
441 7.947661 19 N s 263 7.080669 13 N s
350 7.107760 16 N s 267 -6.338881 13 N s
354 -6.339331 16 N s 151 -6.191609 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095424D-01
MO Center= -8.4D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.976634 2 C s 78 -11.987564 4 C s
117 7.350445 6 C s 175 -7.323697 8 C s
470 6.592296 20 O s 499 -6.604361 21 O s
25 -6.263828 2 C px 263 -6.126449 13 N s
350 6.119501 16 N s 442 -5.334629 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161438D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.823051 9 C s 150 -12.680553 7 C s
117 -12.484139 6 C s 175 -12.520686 8 C s
49 -12.116809 3 C s 53 -10.468424 3 C s
20 9.235340 2 C s 78 9.179121 4 C s
153 8.042029 7 C pz 146 7.265752 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246287D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.912908 3 C s 204 -9.880898 9 C s
437 -5.887300 19 N s 175 5.673682 8 C s
117 5.364950 6 C s 208 -5.319528 9 C s
441 -5.217133 19 N s 78 -4.797259 4 C s
20 -4.549850 2 C s 150 4.211687 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250099D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.486601 7 C px 180 7.395928 8 C px
350 7.406841 16 N s 263 -7.197927 13 N s
122 7.121074 6 C px 124 4.979923 6 C pz
153 -4.742652 7 C pz 325 4.149087 15 O s
182 3.897650 8 C pz 25 -3.860512 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420643D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.811113 2 C s 78 -6.722334 4 C s
50 -5.980835 3 C px 151 5.511035 7 C px
122 -4.760632 6 C px 180 -4.260874 8 C px
21 -4.048886 2 C px 81 -3.692127 4 C pz
263 3.705856 13 N s 350 -3.639498 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427911D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725827 3 C s 78 -7.969270 4 C s
20 -6.869513 2 C s 267 4.632769 13 N s
354 4.399652 16 N s 437 -4.340606 19 N s
204 -4.113641 9 C s 117 2.622160 6 C s
175 2.386643 8 C s 79 -2.139269 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568109D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413087 9 C s 204 13.246860 9 C s
150 -7.826872 7 C s 53 -7.406458 3 C s
149 7.031282 7 C pz 437 -6.882248 19 N s
78 -6.017529 4 C s 20 -5.941470 2 C s
56 5.466125 3 C pz 49 5.406202 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772516D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860478 3 C px 20 -10.609586 2 C s
78 10.555426 4 C s 81 9.379229 4 C pz
21 9.106573 2 C px 118 -8.813020 6 C px
52 7.940954 3 C pz 178 -7.927740 8 C pz
147 -7.458807 7 C px 149 -4.595279 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897437D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.307905 8 C pz 117 -4.895017 6 C s
175 4.901199 8 C s 20 -4.652083 2 C s
78 4.636695 4 C s 23 4.323685 2 C pz
118 4.311684 6 C px 81 -3.869417 4 C pz
263 -3.649243 13 N s 350 3.653287 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019964D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919905 7 C s 117 -9.201352 6 C s
175 -9.181584 8 C s 49 -7.642710 3 C s
78 7.381219 4 C s 20 7.326383 2 C s
176 5.428580 8 C px 120 -4.125946 6 C pz
267 4.026589 13 N s 354 4.028266 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200264D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.983676 9 C s 208 -6.519105 9 C s
49 -5.233880 3 C s 263 4.739857 13 N s
350 4.727279 16 N s 150 4.285249 7 C s
153 -4.182039 7 C pz 53 3.797283 3 C s
270 -3.659853 13 N pz 437 3.608485 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244306D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.444919 9 C s 153 5.688811 7 C pz
146 5.112846 7 C s 150 -4.822394 7 C s
55 4.719579 3 C py 53 -4.649397 3 C s
204 4.382686 9 C s 443 -3.623322 19 N py
151 -3.511777 7 C px 149 3.393829 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341224D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.453458 6 C pz 20 7.282478 2 C s
78 -7.295313 4 C s 147 -6.670153 7 C px
178 -6.521058 8 C pz 176 6.165249 8 C px
263 -4.933563 13 N s 350 4.940697 16 N s
442 -4.372664 19 N px 149 -4.109561 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555063D-01
MO Center= 5.3D-01, -2.3D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.641280 4 C s 20 10.460660 2 C s
120 4.521633 6 C pz 178 -3.978739 8 C pz
147 -3.635473 7 C px 263 -3.633172 13 N s
350 3.566119 16 N s 270 -3.540428 13 N pz
383 -3.220345 17 O s 296 3.183516 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564178D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.284305 9 C s 150 -11.789751 7 C s
153 11.493027 7 C pz 53 -10.653557 3 C s
146 10.263862 7 C s 204 8.245976 9 C s
151 -7.181929 7 C px 20 -6.672579 2 C s
78 -6.336823 4 C s 178 6.093088 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664509D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453472 13 N s 354 -6.345134 16 N s
263 -5.708232 13 N s 325 -5.657140 15 O s
350 5.669319 16 N s 412 5.626088 18 O s
20 -4.325784 2 C s 78 4.338634 4 C s
118 4.148851 6 C px 176 4.052824 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701246D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269579 19 N s 204 9.732398 9 C s
208 7.362815 9 C s 49 -7.161250 3 C s
25 -5.316634 2 C px 149 5.266092 7 C pz
354 5.245964 16 N s 85 5.216295 4 C pz
267 5.130361 13 N s 175 -4.533581 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951391D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529504 7 C px 178 4.951339 8 C pz
149 4.588481 7 C pz 117 4.383584 6 C s
175 -4.342885 8 C s 354 -3.861909 16 N s
267 3.840770 13 N s 118 3.685598 6 C px
120 -3.435364 6 C pz 20 -2.774452 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035643D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475727 7 C s 204 -8.175408 9 C s
49 -6.019461 3 C s 208 -4.179025 9 C s
441 -4.069309 19 N s 437 3.909455 19 N s
124 -3.325824 6 C pz 149 -3.297518 7 C pz
178 3.295294 8 C pz 118 -3.092466 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053132D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834760 7 C s 208 10.409610 9 C s
117 -8.945441 6 C s 175 -8.898614 8 C s
78 6.666846 4 C s 20 6.628208 2 C s
153 6.313171 7 C pz 53 -5.756498 3 C s
52 5.628976 3 C pz 150 -5.599854 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114321D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.329446 8 C s 117 8.260622 6 C s
267 -7.443624 13 N s 354 7.397018 16 N s
118 6.815235 6 C px 147 6.311681 7 C px
178 6.158964 8 C pz 21 -4.221565 2 C px
149 3.917699 7 C pz 79 -3.417633 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337592D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027560 3 C s 208 -9.637719 9 C s
437 -6.601692 19 N s 117 5.603005 6 C s
175 5.555903 8 C s 150 5.052596 7 C s
53 4.997481 3 C s 153 -4.410272 7 C pz
20 -3.236751 2 C s 78 -3.216373 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440795D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661350 3 C s 204 6.907486 9 C s
146 -6.787385 7 C s 208 6.194702 9 C s
437 -6.164314 19 N s 149 3.242705 7 C pz
52 3.065648 3 C pz 440 2.648914 19 N pz
124 2.467670 6 C pz 150 -2.461495 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585120D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503934 3 C pz 437 -7.055471 19 N s
175 -6.482113 8 C s 117 -6.426226 6 C s
20 5.531404 2 C s 78 5.537784 4 C s
50 -4.532272 3 C px 124 4.149627 6 C pz
85 -3.953210 4 C pz 153 -3.578094 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718238D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682374 16 N s 263 3.631442 13 N s
118 -3.211974 6 C px 176 -3.025992 8 C px
25 2.216885 2 C px 147 -2.184060 7 C px
120 -1.877141 6 C pz 178 -1.875249 8 C pz
180 -1.820467 8 C px 85 1.797623 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813438D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.591066 8 C s 117 5.553506 6 C s
267 -4.421762 13 N s 354 4.403779 16 N s
81 4.298661 4 C pz 21 3.655789 2 C px
321 -2.880689 15 O s 408 2.876855 18 O s
20 2.648158 2 C s 78 -2.603343 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009690D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.317870 7 C s 437 7.940642 19 N s
178 6.958432 8 C pz 118 -6.862803 6 C px
117 -6.822818 6 C s 175 -6.777414 8 C s
49 -6.543346 3 C s 204 -4.491725 9 C s
81 3.709141 4 C pz 149 3.629549 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016374D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.090956 8 C s 117 6.048775 6 C s
180 4.632038 8 C px 147 4.481493 7 C px
124 4.345713 6 C pz 263 -4.201188 13 N s
350 4.140365 16 N s 118 4.072622 6 C px
178 3.899131 8 C pz 85 -3.787988 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022330D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.076320 15 O s 412 -4.041625 18 O s
120 -3.049084 6 C pz 296 2.988776 14 O s
383 -2.875118 17 O s 176 -2.726246 8 C px
50 -2.710482 3 C px 23 2.672029 2 C pz
263 -2.638539 13 N s 81 -2.473346 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -2.1D-02, -2.6D-02, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043418 9 C s 153 5.944741 7 C pz
441 -5.732879 19 N s 49 -5.379736 3 C s
52 5.346893 3 C pz 150 -4.596539 7 C s
53 -4.497261 3 C s 151 -3.746522 7 C px
350 3.540766 16 N s 50 -3.434024 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044812D+00
MO Center= 1.2D-01, 9.6D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.284404 4 C s 20 13.144595 2 C s
49 -12.743673 3 C s 52 7.788329 3 C pz
79 5.636207 4 C px 50 -4.860391 3 C px
117 -4.726962 6 C s 175 -4.671846 8 C s
23 -4.544659 2 C pz 325 4.184662 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050553D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.222316 4 C s 20 -4.727151 2 C s
120 -2.990759 6 C pz 180 -2.959647 8 C px
147 2.763536 7 C px 178 2.548855 8 C pz
117 -2.523897 6 C s 124 -2.491949 6 C pz
79 2.144938 4 C px 470 -1.926124 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.2D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.034392 2 C s 78 15.326636 4 C s
208 -9.920995 9 C s 52 9.319718 3 C pz
49 -9.101609 3 C s 175 -8.098106 8 C s
117 -7.835391 6 C s 23 -7.085045 2 C pz
79 6.837029 4 C px 437 -6.745194 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065312D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.274499 4 C s 20 5.087304 2 C s
118 -3.323116 6 C px 147 -3.292752 7 C px
178 -3.260442 8 C pz 296 2.913612 14 O s
383 -2.899054 17 O s 50 -2.416856 3 C px
149 -2.006764 7 C pz 470 1.959361 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071629D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449431 9 C s 437 12.350604 19 N s
441 11.369990 19 N s 153 11.203119 7 C pz
470 -8.029385 20 O s 499 -7.977871 21 O s
53 -6.959458 3 C s 151 -6.957392 7 C px
27 6.543645 2 C pz 150 -6.543337 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085665D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.598426 4 C s 20 10.536832 2 C s
117 -8.490945 6 C s 175 -8.406626 8 C s
49 -6.376469 3 C s 208 6.298711 9 C s
153 5.876846 7 C pz 146 5.540925 7 C s
204 5.469698 9 C s 149 5.435533 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088186D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.247054 8 C s 117 13.128049 6 C s
146 -11.786430 7 C s 20 -10.871669 2 C s
78 -10.884607 4 C s 149 -7.028070 7 C pz
176 -5.790845 8 C px 23 5.283552 2 C pz
79 -5.126314 4 C px 120 4.941985 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092127D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.521654 7 C px 117 5.321173 6 C s
175 -4.787696 8 C s 50 -4.681818 3 C px
118 4.233711 6 C px 178 4.179396 8 C pz
267 -3.889326 13 N s 354 3.878908 16 N s
149 3.838201 7 C pz 438 3.805859 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100704D+00
MO Center= -4.9D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.507128 6 C s 175 -7.345033 8 C s
147 5.091873 7 C px 124 -4.921461 6 C pz
180 -4.512967 8 C px 383 4.367542 17 O s
354 -3.862847 16 N s 149 3.738398 7 C pz
499 -3.373170 21 O s 296 -3.191826 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101804D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245222 13 N s 354 10.577034 16 N s
204 -9.434338 9 C s 180 -7.692185 8 C px
124 7.092309 6 C pz 296 -6.784665 14 O s
49 -6.709616 3 C s 20 6.651955 2 C s
78 6.311200 4 C s 383 -6.092212 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106817D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068844 2 C s 78 -7.754207 4 C s
120 5.177793 6 C pz 354 5.112203 16 N s
267 -4.879994 13 N s 470 4.689721 20 O s
499 -4.667511 21 O s 176 4.177522 8 C px
180 3.513451 8 C px 178 -3.394960 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113256D+00
MO Center= 3.2D-01, -3.8D-02, -5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.544646 7 C s 175 -12.418070 8 C s
176 10.413782 8 C px 49 -9.610428 3 C s
20 9.507462 2 C s 149 7.545359 7 C pz
78 6.818906 4 C s 23 -6.286643 2 C pz
263 -4.610205 13 N s 52 4.232898 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113432D+00
MO Center= -5.5D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.765208 7 C s 49 -15.929557 3 C s
117 -15.927919 6 C s 78 14.418770 4 C s
20 12.765177 2 C s 175 -10.501833 8 C s
79 8.440865 4 C px 120 -8.393984 6 C pz
118 -8.285621 6 C px 147 -7.635171 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126731D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.879887 3 C s 146 -5.221499 7 C s
208 -4.661238 9 C s 21 4.348964 2 C px
81 -4.311106 4 C pz 204 -4.204109 9 C s
441 -2.713489 19 N s 52 -2.685135 3 C pz
267 -2.515354 13 N s 354 -2.503612 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129877D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.169869 9 C s 146 -7.557076 7 C s
117 7.273716 6 C s 175 7.251854 8 C s
53 -6.107141 3 C s 153 6.137280 7 C pz
204 5.375605 9 C s 150 -5.273412 7 C s
151 -3.917770 7 C px 56 3.895981 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.367158 4 C pz 21 5.658165 2 C px
175 -4.986217 8 C s 50 4.902231 3 C px
117 4.868909 6 C s 178 -4.795771 8 C pz
267 -4.244609 13 N s 354 4.255496 16 N s
118 -4.153931 6 C px 296 4.022931 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145787D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.428164 2 C s 78 -10.594906 4 C s
325 7.547296 15 O s 412 -7.415383 18 O s
178 -6.852569 8 C pz 296 -5.334846 14 O s
383 5.320041 17 O s 118 -5.093107 6 C px
147 -5.031941 7 C px 23 -4.985300 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148008D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.708421 6 C s 175 25.669322 8 C s
146 -22.474200 7 C s 78 -20.797838 4 C s
20 -20.128729 2 C s 49 15.328702 3 C s
149 -13.578110 7 C pz 176 -13.352857 8 C px
120 12.200483 6 C pz 79 -10.546206 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152373D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.583879 8 C px 267 -3.550176 13 N s
354 3.550955 16 N s 117 2.898758 6 C s
124 2.781348 6 C pz 175 -2.683979 8 C s
499 -2.535325 21 O s 122 2.489577 6 C px
470 2.488974 20 O s 379 -2.424178 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161298D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.228987 8 C s 117 -9.170465 6 C s
20 8.734879 2 C s 208 -8.424203 9 C s
78 8.000333 4 C s 441 -6.363485 19 N s
437 -5.957542 19 N s 23 -5.019201 2 C pz
52 4.954586 3 C pz 150 4.510802 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165085D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.910975 4 C s 20 7.551182 2 C s
470 -7.576083 20 O s 499 7.394385 21 O s
383 6.328442 17 O s 296 -6.105355 14 O s
50 -5.903244 3 C px 355 5.298727 16 N px
442 4.964568 19 N px 270 4.890248 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169833D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.489165 2 C s 78 21.485795 4 C s
49 -21.289843 3 C s 146 21.176282 7 C s
175 -13.813185 8 C s 117 -13.716860 6 C s
79 9.764000 4 C px 149 9.647490 7 C pz
354 -9.571962 16 N s 267 -9.462594 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180461D+00
MO Center= 5.3D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.630989 9 C s 150 -15.539926 7 C s
153 15.481167 7 C pz 53 -15.319343 3 C s
49 12.349438 3 C s 78 -11.785164 4 C s
20 -11.168516 2 C s 151 -10.017784 7 C px
412 -7.833263 18 O s 325 -7.635125 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181384D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.704939 13 N s 20 10.451450 2 C s
354 10.446037 16 N s 117 -9.873755 6 C s
175 9.684902 8 C s 78 -9.372729 4 C s
499 7.848556 21 O s 470 -7.664128 20 O s
383 -7.375831 17 O s 296 6.972916 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185279D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.507986 13 N s 354 -11.404883 16 N s
325 -10.015201 15 O s 175 -9.819296 8 C s
117 9.742272 6 C s 412 9.715184 18 O s
78 -7.783442 4 C s 20 7.557510 2 C s
180 -6.678264 8 C px 124 -5.771737 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191260D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.795455 9 C s 441 -15.621118 19 N s
20 14.044254 2 C s 78 14.112713 4 C s
117 -13.500066 6 C s 175 -13.305886 8 C s
153 11.650664 7 C pz 56 9.743935 3 C pz
146 9.704195 7 C s 53 -9.610254 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197021D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.970403 9 C s 153 9.221590 7 C pz
53 -8.533329 3 C s 204 8.124131 9 C s
150 -7.465930 7 C s 49 6.589118 3 C s
146 -6.396312 7 C s 151 -5.748119 7 C px
383 3.907207 17 O s 296 3.832799 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208969D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909122 7 C s 325 9.755137 15 O s
412 9.717380 18 O s 270 5.519181 13 N pz
175 -5.239098 8 C s 117 -5.149649 6 C s
355 -4.774828 16 N px 296 -4.726137 14 O s
383 -4.715864 17 O s 356 4.272691 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214282D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.658851 14 O s 383 -7.667036 17 O s
325 -6.026258 15 O s 412 6.030291 18 O s
178 5.582459 8 C pz 81 -5.366713 4 C pz
118 4.811539 6 C px 21 -4.678881 2 C px
356 4.281315 16 N py 147 4.124662 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224501D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.423532 13 N s 354 -14.361154 16 N s
175 11.664669 8 C s 117 -11.593875 6 C s
180 -8.781624 8 C px 325 -8.610747 15 O s
412 8.626007 18 O s 147 -8.074635 7 C px
20 -7.982830 2 C s 78 7.929266 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229686D+00
MO Center= -1.1D-01, 1.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.242423 13 N s 354 -11.113306 16 N s
175 -10.450097 8 C s 180 -10.299170 8 C px
117 9.512882 6 C s 470 -9.387173 20 O s
50 -8.533293 3 C px 499 8.484077 21 O s
124 -8.373650 6 C pz 147 8.111085 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231867D+00
MO Center= -6.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.084982 19 N s 49 12.918959 3 C s
354 -8.455401 16 N s 153 8.308835 7 C pz
208 7.844160 9 C s 267 -7.153895 13 N s
117 6.998229 6 C s 412 6.474361 18 O s
325 6.372025 15 O s 175 5.807731 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.7D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.843162 13 N s 354 13.300718 16 N s
441 -12.423098 19 N s 208 -8.912766 9 C s
146 -8.187496 7 C s 204 6.438603 9 C s
150 5.987948 7 C s 325 -5.784310 15 O s
412 -5.746096 18 O s 292 5.551917 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.390036 9 C s 117 -10.704295 6 C s
175 -10.543703 8 C s 204 9.269756 9 C s
153 8.543337 7 C pz 53 -8.051151 3 C s
150 -7.890781 7 C s 20 7.238102 2 C s
78 7.207551 4 C s 149 6.685352 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269458D+00
MO Center= 2.3D-02, 1.5D-01, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.838030 9 C s 441 13.336976 19 N s
153 11.375956 7 C pz 150 -10.849269 7 C s
53 -9.440053 3 C s 296 -9.056644 14 O s
383 -8.894079 17 O s 325 8.545993 15 O s
412 8.408757 18 O s 151 -6.966357 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277313D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.527601 17 O s 296 11.430725 14 O s
470 -9.878699 20 O s 499 9.806764 21 O s
412 9.133797 18 O s 325 -9.007896 15 O s
270 -8.881577 13 N pz 442 8.921704 19 N px
355 -7.254204 16 N px 20 7.097569 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287979D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.691605 7 C px 442 7.559229 19 N px
178 7.405974 8 C pz 499 6.635444 21 O s
470 -6.580380 20 O s 118 6.084249 6 C px
149 6.090346 7 C pz 50 -5.990168 3 C px
180 -5.813302 8 C px 124 -5.098428 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295067D+00
MO Center= 3.9D-01, -2.0D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.877765 3 C s 146 -16.079346 7 C s
208 15.590509 9 C s 20 -13.400967 2 C s
78 -13.360826 4 C s 149 -10.928173 7 C pz
176 -9.235435 8 C px 53 -7.378889 3 C s
79 -7.289588 4 C px 120 7.122901 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296125D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.380906 6 C s 175 23.322344 8 C s
20 -20.493745 2 C s 78 -20.492530 4 C s
208 -15.401649 9 C s 23 10.923082 2 C pz
146 -10.756141 7 C s 120 9.849604 6 C pz
441 9.395013 19 N s 79 -8.653124 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309716D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784739 9 C s 441 -13.996382 19 N s
117 -13.274136 6 C s 175 -13.299183 8 C s
56 8.639503 3 C pz 153 8.192333 7 C pz
53 -8.127900 3 C s 20 7.406286 2 C s
78 7.287324 4 C s 149 6.891646 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320558D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.012532 20 O s 499 -15.051741 21 O s
442 -12.033050 19 N px 78 -9.773071 4 C s
20 9.608833 2 C s 466 -8.780900 20 O s
495 8.807581 21 O s 296 8.356576 14 O s
117 8.293314 6 C s 383 -8.305317 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326268D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.107473 8 C s 117 10.975260 6 C s
442 4.995495 19 N px 147 4.752685 7 C px
118 4.333357 6 C px 50 -4.048736 3 C px
178 4.009107 8 C pz 180 -3.983506 8 C px
21 -3.934559 2 C px 20 3.785584 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335669D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.282162 3 C px 470 -11.590316 20 O s
499 11.591175 21 O s 81 10.595771 4 C pz
442 9.977748 19 N px 21 9.735118 2 C px
52 8.845121 3 C pz 466 8.622002 20 O s
495 -8.622179 21 O s 20 -7.420973 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350745D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162323 7 C px 175 -5.112628 8 C s
117 5.071218 6 C s 325 3.783369 15 O s
412 -3.774806 18 O s 178 3.536117 8 C pz
120 -3.420440 6 C pz 149 3.215103 7 C pz
50 2.693205 3 C px 470 2.443294 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353344D+00
MO Center= -4.2D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.567525 9 C s 146 10.380282 7 C s
49 -7.940971 3 C s 150 -6.459631 7 C s
437 5.706121 19 N s 53 -5.322122 3 C s
204 4.787001 9 C s 153 4.600481 7 C pz
354 -4.501303 16 N s 267 -3.807182 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354111D+00
MO Center= 2.1D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.363753 4 C s 20 7.145354 2 C s
178 -6.630329 8 C pz 118 -6.464594 6 C px
147 -5.950221 7 C px 267 -5.024803 13 N s
354 4.462632 16 N s 180 4.090223 8 C px
81 3.811238 4 C pz 325 3.777564 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382957D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274776 3 C s 146 13.742290 7 C s
20 -10.578617 2 C s 78 -10.613414 4 C s
441 -7.763397 19 N s 45 -5.667631 3 C s
52 -4.818644 3 C pz 21 4.734212 2 C px
79 -4.642152 4 C px 66 -4.466794 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387584D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796803 6 C s 175 -6.727653 8 C s
383 5.148357 17 O s 296 -5.093194 14 O s
83 -4.985824 4 C px 499 -4.544537 21 O s
470 4.476498 20 O s 25 -4.395025 2 C px
178 -4.245546 8 C pz 412 -4.197926 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408875D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.091726 9 C s 49 -9.838577 3 C s
153 9.647067 7 C pz 53 -8.802375 3 C s
150 -8.371118 7 C s 204 7.830832 9 C s
78 6.358637 4 C s 20 6.269611 2 C s
151 -6.004727 7 C px 267 -3.307971 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416841D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779402 8 C pz 78 -12.645235 4 C s
20 12.471953 2 C s 147 -11.953890 7 C px
118 -11.797146 6 C px 149 -7.674995 7 C pz
120 5.212912 6 C pz 81 4.371124 4 C pz
117 4.337246 6 C s 23 -3.904716 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418003D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.771880 8 C s 117 8.565699 6 C s
149 -6.651636 7 C pz 20 -5.028106 2 C s
120 4.722309 6 C pz 147 4.616204 7 C px
23 4.387086 2 C pz 78 -4.386142 4 C s
176 -4.249343 8 C px 79 -3.802515 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430482D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.782220 7 C s 117 -11.092084 6 C s
175 -11.111187 8 C s 208 9.783480 9 C s
178 8.907930 8 C pz 118 -8.730206 6 C px
150 -5.784085 7 C s 153 5.157556 7 C pz
78 -4.839724 4 C s 437 4.851674 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458400D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.634311 2 C s 78 -24.486772 4 C s
175 -12.953355 8 C s 117 12.832858 6 C s
50 -10.031479 3 C px 176 8.672692 8 C px
120 8.310649 6 C pz 263 -8.133239 13 N s
350 8.140071 16 N s 21 -6.496327 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465110D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.969261 3 C s 78 -13.721379 4 C s
20 -13.617022 2 C s 117 12.881679 6 C s
175 12.806405 8 C s 146 -10.871960 7 C s
204 6.835884 9 C s 79 -3.626602 4 C px
441 -3.623151 19 N s 23 3.470218 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266830 7 C s 49 -12.279165 3 C s
117 -11.475857 6 C s 175 -11.491428 8 C s
350 4.615943 16 N s 263 4.574950 13 N s
21 -3.667236 2 C px 437 3.544577 19 N s
79 3.492349 4 C px 118 -3.339516 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478410D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.314185 8 C s 117 6.058865 6 C s
50 4.993902 3 C px 81 4.526089 4 C pz
21 3.847989 2 C px 52 3.259292 3 C pz
325 -3.055643 15 O s 412 2.996710 18 O s
23 -2.653000 2 C pz 219 2.297980 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.056832 3 C s 20 22.720581 2 C s
78 22.804105 4 C s 117 -10.930775 6 C s
175 -10.704471 8 C s 153 7.084557 7 C pz
52 6.859279 3 C pz 441 5.930639 19 N s
178 -5.813208 8 C pz 23 -5.731257 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483083D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.937423 7 C px 178 5.840284 8 C pz
118 4.525581 6 C px 149 3.868184 7 C pz
120 -3.087722 6 C pz 81 -2.425639 4 C pz
175 -2.401233 8 C s 20 -2.256172 2 C s
21 -2.084721 2 C px 117 1.942235 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.1D-02, 4.1D-02, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.604356 7 C px 117 5.221326 6 C s
178 5.005336 8 C pz 175 -4.566569 8 C s
118 4.378328 6 C px 149 3.237744 7 C pz
50 -2.653981 3 C px 120 -2.596018 6 C pz
81 -2.492501 4 C pz 21 -2.161574 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499714D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.554462 6 C s 175 21.660948 8 C s
146 -20.694998 7 C s 20 -16.385972 2 C s
78 -16.373954 4 C s 49 12.586895 3 C s
149 -9.741811 7 C pz 176 -7.114799 8 C px
204 6.981328 9 C s 52 -6.779124 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525275D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704773 9 C s 208 10.106357 9 C s
20 -5.440798 2 C s 78 -5.428979 4 C s
117 5.327930 6 C s 175 5.305143 8 C s
150 -4.163505 7 C s 81 3.900166 4 C pz
200 -3.837120 9 C s 178 3.643830 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534012D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.010320 7 C s 117 -6.948339 6 C s
175 -6.973204 8 C s 149 5.044070 7 C pz
20 3.854079 2 C s 78 3.845668 4 C s
118 -3.477523 6 C px 200 3.440262 9 C s
176 3.276252 8 C px 147 -3.169481 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546536D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.759225 8 C pz 147 9.461522 7 C px
81 -8.760496 4 C pz 118 8.180516 6 C px
120 -7.641526 6 C pz 50 -7.077188 3 C px
21 -6.808409 2 C px 23 5.826935 2 C pz
149 5.826429 7 C pz 350 -4.368857 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547154D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.348332 9 C s 208 10.893172 9 C s
49 -6.597484 3 C s 437 5.765152 19 N s
146 -5.456642 7 C s 53 -5.312086 3 C s
150 -5.337644 7 C s 441 4.937782 19 N s
153 4.281448 7 C pz 200 -3.952313 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577112D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.809739 8 C pz 118 5.661959 6 C px
263 -5.500279 13 N s 350 5.495556 16 N s
147 4.825491 7 C px 21 -4.417744 2 C px
81 -4.390304 4 C pz 20 -4.334134 2 C s
78 4.317281 4 C s 267 3.268046 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578791D+00
MO Center= -4.5D-01, 6.5D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.175433 2 C px 118 -6.608114 6 C px
81 6.389774 4 C pz 50 6.292665 3 C px
178 -6.076242 8 C pz 147 -4.806808 7 C px
83 4.608438 4 C px 52 3.891793 3 C pz
3 -3.709734 1 H s 100 3.719028 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597243D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920636 7 C pz 204 7.675309 9 C s
146 7.040127 7 C s 118 -5.507968 6 C px
117 -5.443043 6 C s 175 -5.448495 8 C s
263 -4.948205 13 N s 350 -4.962411 16 N s
147 -4.916865 7 C px 176 4.937041 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606445D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953875 3 C px 81 11.795321 4 C pz
21 10.081484 2 C px 178 -9.582659 8 C pz
147 -8.061321 7 C px 118 -7.674645 6 C px
52 7.407057 3 C pz 23 -6.266806 2 C pz
120 5.988538 6 C pz 149 -4.982949 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616590D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.924136 9 C s 204 14.432890 9 C s
150 -9.738220 7 C s 53 -7.892885 3 C s
146 -5.838563 7 C s 117 -5.685668 6 C s
175 -5.677702 8 C s 226 -5.085447 10 H s
182 4.769702 8 C pz 267 4.535783 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.9D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.772738 6 C pz 176 -4.642142 8 C px
117 4.554574 6 C s 175 -4.519402 8 C s
20 -4.090146 2 C s 78 4.077282 4 C s
263 3.868875 13 N s 350 -3.830710 16 N s
264 -2.793132 13 N px 147 2.595761 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643574D+00
MO Center= -3.9D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.062812 6 C s 175 13.102376 8 C s
146 -12.715799 7 C s 20 -7.791514 2 C s
78 -7.782331 4 C s 149 -7.168776 7 C pz
437 -6.268852 19 N s 176 -6.022531 8 C px
120 5.264736 6 C pz 49 5.060768 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658960D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.138959 7 C s 149 10.043773 7 C pz
176 9.074206 8 C px 117 -8.563085 6 C s
175 -8.553331 8 C s 120 -6.895079 6 C pz
118 -6.612894 6 C px 208 -6.408538 9 C s
147 -6.190464 7 C px 200 6.058316 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681269D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.667746 7 C s 175 -6.446501 8 C s
117 -6.396222 6 C s 49 -5.710991 3 C s
200 4.501527 9 C s 149 4.344380 7 C pz
20 4.243302 2 C s 78 4.206743 4 C s
204 -3.620522 9 C s 176 3.216698 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -9.9D-02, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264267 7 C s 117 -11.225019 6 C s
175 -11.057064 8 C s 49 -10.990126 3 C s
78 7.002278 4 C s 20 6.880000 2 C s
149 4.708551 7 C pz 208 4.182982 9 C s
437 3.818932 19 N s 176 3.230924 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746076D+00
MO Center= 1.8D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.805389 8 C px 263 -5.595936 13 N s
350 5.591294 16 N s 20 4.823073 2 C s
120 4.841426 6 C pz 78 -4.747694 4 C s
118 3.302570 6 C px 175 -2.716087 8 C s
267 -2.615185 13 N s 117 2.600729 6 C s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109502 8 C pz 147 8.455100 7 C px
118 7.820653 6 C px 50 -7.177334 3 C px
81 -7.042409 4 C pz 21 -6.437796 2 C px
149 5.322603 7 C pz 120 -4.588365 6 C pz
52 -4.457372 3 C pz 175 -3.062874 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766182D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792582 9 C s 49 6.754133 3 C s
20 -6.091338 2 C s 78 -6.121025 4 C s
146 -5.633216 7 C s 176 -4.133603 8 C px
120 4.013338 6 C pz 117 3.968908 6 C s
175 3.895279 8 C s 351 3.131163 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.7D-01, -8.9D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723900 8 C pz 50 8.675530 3 C px
147 -8.712291 7 C px 81 8.224950 4 C pz
21 7.816695 2 C px 118 -7.610848 6 C px
149 -5.486089 7 C pz 52 5.367794 3 C pz
120 4.354382 6 C pz 175 3.571085 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793681D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.388723 7 C s 176 7.589953 8 C px
117 -7.333761 6 C s 175 -7.315978 8 C s
437 7.168048 19 N s 149 6.455612 7 C pz
52 -6.202553 3 C pz 120 -6.217371 6 C pz
440 -5.816988 19 N pz 208 -5.750134 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810679D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872711 7 C s 208 6.829439 9 C s
204 6.184463 9 C s 149 5.616194 7 C pz
118 -5.095875 6 C px 176 4.522914 8 C px
117 -3.573279 6 C s 175 -3.584710 8 C s
178 3.538754 8 C pz 147 -3.480243 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830835D+00
MO Center= 3.4D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.200130 13 N s 350 -7.171652 16 N s
176 -5.740136 8 C px 120 -5.387080 6 C pz
264 -5.335925 13 N px 267 -4.915644 13 N s
354 4.887061 16 N s 353 -4.302680 16 N pz
20 -3.940681 2 C s 78 3.942377 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851033D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247687 2 C s 78 -10.257336 4 C s
50 -10.061486 3 C px 438 7.543146 19 N px
52 -6.224423 3 C pz 466 -5.545915 20 O s
495 5.544797 21 O s 263 5.286509 13 N s
350 -5.299351 16 N s 440 4.670378 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857620D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825528 19 N s 350 7.101945 16 N s
263 6.758236 13 N s 354 -4.895890 16 N s
146 -4.852378 7 C s 175 4.758031 8 C s
267 -4.731895 13 N s 117 4.698267 6 C s
204 4.402709 9 C s 441 -2.883427 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092164 13 N s 350 -8.786200 16 N s
50 3.860781 3 C px 81 3.699669 4 C pz
267 -3.629743 13 N s 354 3.431030 16 N s
21 3.278308 2 C px 52 2.437148 3 C pz
259 -2.244298 13 N s 346 2.182512 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896293D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.949896 19 N s 146 12.992920 7 C s
350 -9.868132 16 N s 263 -9.818878 13 N s
208 -9.430925 9 C s 52 -7.993809 3 C pz
118 -6.670200 6 C px 440 -5.256937 19 N pz
176 5.082368 8 C px 441 -5.054882 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920464D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.494257 2 C s 78 -8.486626 4 C s
120 5.338070 6 C pz 50 -4.508087 3 C px
176 3.982355 8 C px 178 -3.979985 8 C pz
263 -3.431962 13 N s 350 3.417174 16 N s
94 2.839231 4 C dxz 52 -2.790827 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970585D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359653 2 C s 78 10.362448 4 C s
117 -10.156840 6 C s 175 -10.160507 8 C s
49 -9.706605 3 C s 146 8.164467 7 C s
208 -6.214563 9 C s 149 6.083511 7 C pz
437 5.902760 19 N s 79 5.261520 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.549111 2 C s 78 -6.500203 4 C s
50 -4.232315 3 C px 118 -3.789606 6 C px
178 -3.751049 8 C pz 350 -3.286722 16 N s
263 3.189152 13 N s 34 3.070765 2 C dxx
94 -2.971539 4 C dxz 131 2.839830 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999904D+00
MO Center= -1.8D-01, -3.8D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408328 19 N s 204 -4.803118 9 C s
263 -4.721441 13 N s 350 -4.654933 16 N s
200 4.330447 9 C s 208 -3.964451 9 C s
120 -3.579754 6 C pz 160 -3.211860 7 C dxx
165 -3.120879 7 C dzz 78 3.037491 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040509D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555365 7 C s 208 -7.327905 9 C s
118 -5.627902 6 C px 178 4.976291 8 C pz
65 -4.741608 3 C dxz 36 -3.968881 2 C dxz
437 3.635731 19 N s 52 -3.537099 3 C pz
53 3.526456 3 C s 150 3.433313 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049951D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043142 2 C s 78 -9.047833 4 C s
120 6.080760 6 C pz 176 5.117256 8 C px
50 -4.589477 3 C px 263 -4.324248 13 N s
350 4.335408 16 N s 147 -3.800608 7 C px
178 -3.323576 8 C pz 52 -2.820275 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058900D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529362 19 N dyz 510 -1.323463 21 O dxy
55 1.256290 3 C py 481 1.195227 20 O dxy
437 1.152078 19 N s 443 -1.035487 19 N py
67 0.956691 3 C dyz 439 0.938933 19 N py
452 -0.943098 19 N dxy 49 -0.930615 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079940D+00
MO Center= 6.9D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139927 8 C pz 118 3.550911 6 C px
20 -3.135969 2 C s 78 3.126323 4 C s
147 3.060443 7 C px 133 2.136018 6 C dxz
120 -2.115910 6 C pz 149 1.900654 7 C pz
81 -1.868317 4 C pz 350 -1.769141 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085182D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702545 7 C s 65 3.284367 3 C dxz
117 -3.079326 6 C s 175 -3.079010 8 C s
36 2.504827 2 C dxz 441 -2.204787 19 N s
49 2.103162 3 C s 118 -1.916626 6 C px
92 1.792480 4 C dxx 2 -1.775762 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117771D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710930 2 C s 78 10.710293 4 C s
49 -8.135856 3 C s 437 -6.215960 19 N s
52 5.391182 3 C pz 117 -5.396784 6 C s
175 -5.400810 8 C s 65 -5.136375 3 C dxz
178 -4.568946 8 C pz 23 -4.439477 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132925D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739987 13 N s 350 -7.741934 16 N s
2 -4.168040 1 H s 99 4.170726 5 H s
92 -3.934938 4 C dxx 117 -3.504216 6 C s
175 3.493868 8 C s 189 -3.398193 8 C dxx
39 3.201233 2 C dzz 36 3.140846 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179444D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078525 3 C dxz 2 5.817169 1 H s
99 5.814740 5 H s 146 -5.749684 7 C s
92 -5.487501 4 C dxx 36 -5.411257 2 C dxz
441 4.842373 19 N s 49 -4.447828 3 C s
39 -4.195238 2 C dzz 68 4.075161 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172543 13 N s 354 -2.176586 16 N s
263 2.053930 13 N s 350 -1.932510 16 N s
452 -1.898159 19 N dxy 133 -1.824721 6 C dxz
189 1.812520 8 C dxx 296 -1.734388 14 O s
383 1.716036 17 O s 369 1.706364 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245162D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515732 16 N s 263 6.466991 13 N s
204 -4.313347 9 C s 153 4.112381 7 C pz
208 3.797443 9 C s 367 -2.875018 16 N dyy
280 -2.804777 13 N dyy 346 -2.720011 16 N s
277 -2.697839 13 N dxx 259 -2.682781 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268060D+00
MO Center= 6.3D-02, 2.3D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812479 2 C s 78 -4.801679 4 C s
117 3.285845 6 C s 175 -3.268327 8 C s
133 -2.683545 6 C dxz 120 2.649830 6 C pz
189 2.289621 8 C dxx 176 2.091826 8 C px
2 2.053189 1 H s 92 2.057581 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283609D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650884 13 N s 354 3.654810 16 N s
136 3.538591 6 C dzz 92 -3.163333 4 C dxx
189 -3.155703 8 C dxx 2 -3.133766 1 H s
99 3.127001 5 H s 39 2.949582 2 C dzz
364 -2.343623 16 N dxx 191 2.268082 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318687D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635412 9 C s 437 -7.139640 19 N s
146 -5.157321 7 C s 53 -4.425786 3 C s
150 -4.346877 7 C s 441 -4.227422 19 N s
153 3.524230 7 C pz 456 3.266163 19 N dzz
451 3.166921 19 N dxx 68 -2.830398 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319817D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.787828 8 C px 267 -2.509172 13 N s
354 2.502600 16 N s 117 2.357305 6 C s
175 -2.367075 8 C s 124 2.223421 6 C pz
263 -2.171258 13 N s 350 2.157461 16 N s
191 -2.114856 8 C dxz 122 1.870811 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413239D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410298 7 C s 149 -6.423964 7 C pz
49 6.063356 3 C s 117 5.867804 6 C s
175 5.861262 8 C s 350 5.330908 16 N s
65 5.303488 3 C dxz 263 5.326247 13 N s
36 4.987197 2 C dxz 20 -4.925970 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462330D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810839 7 C dxz 133 5.333052 6 C dxz
208 4.441033 9 C s 292 4.073550 14 O s
379 4.077152 17 O s 191 3.059422 8 C dxz
437 -2.992640 19 N s 194 -2.959539 8 C dzz
354 2.528204 16 N s 52 2.512853 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485568D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153447 13 N s 354 -5.150085 16 N s
321 5.009900 15 O s 408 -4.992473 18 O s
117 3.954480 6 C s 175 -3.971309 8 C s
292 3.784526 14 O s 379 -3.782409 17 O s
263 -3.606493 13 N s 350 3.594954 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498828D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.890196 19 N s 208 7.950915 9 C s
466 -6.973349 20 O s 495 -6.977522 21 O s
153 5.272020 7 C pz 441 -5.045347 19 N s
53 -4.261158 3 C s 496 -3.773339 21 O px
150 -3.621335 7 C s 151 -3.276048 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515191D+00
MO Center= 3.7D-01, 5.2D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.230284 7 C dxz 133 5.171248 6 C dxz
208 4.738502 9 C s 194 -4.223548 8 C dzz
36 -3.858444 2 C dxz 321 -3.634438 15 O s
408 -3.638571 18 O s 264 3.430617 13 N px
176 3.358712 8 C px 97 3.254978 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522314D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.088876 15 O s 408 5.094326 18 O s
292 -3.412960 14 O s 379 -3.416640 17 O s
266 2.948479 13 N pz 352 2.859932 16 N py
265 2.810153 13 N py 353 2.390466 16 N pz
411 2.202005 18 O pz 325 2.033696 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533908D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.669130 14 O s 379 -5.662906 17 O s
321 -4.675035 15 O s 408 4.659657 18 O s
266 -3.828558 13 N pz 352 3.468538 16 N py
265 -3.308565 13 N py 351 -3.209067 16 N px
325 -2.873321 15 O s 412 2.864224 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559111D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.758333 20 O s 495 8.742685 21 O s
438 8.339884 19 N px 50 -6.930547 3 C px
20 5.438394 2 C s 78 -5.444072 4 C s
440 5.164556 19 N pz 496 4.502388 21 O px
52 -4.286389 3 C pz 469 4.033884 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596462D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721892 9 C s 153 3.235154 7 C pz
321 2.759206 15 O s 408 2.765998 18 O s
53 -2.453356 3 C s 150 -2.388935 7 C s
379 -2.116719 17 O s 78 2.101559 4 C s
20 2.090659 2 C s 292 -2.092274 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629816D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.470193 16 N s 267 4.434681 13 N s
146 -2.985843 7 C s 379 2.417039 17 O s
292 2.399607 14 O s 437 -2.068518 19 N s
194 -1.980703 8 C dzz 412 -1.950538 18 O s
325 -1.934525 15 O s 264 -1.810770 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635289D+00
MO Center= 5.7D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.615278 13 N s 354 -5.592456 16 N s
147 4.139199 7 C px 178 3.053580 8 C pz
120 -2.803425 6 C pz 149 2.547333 7 C pz
325 -2.146946 15 O s 412 2.137514 18 O s
20 -2.119678 2 C s 78 2.111449 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.238601 2 C dxz 438 -3.500739 19 N px
466 3.186234 20 O s 495 -3.193366 21 O s
65 3.042139 3 C dxz 68 3.040534 3 C dzz
63 -3.022314 3 C dxx 50 2.967144 3 C px
92 -2.924881 4 C dxx 16 2.605150 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719829D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.081019 19 N s 146 5.000941 7 C s
49 -4.220158 3 C s 437 4.149650 19 N s
149 3.746223 7 C pz 453 3.655731 19 N dxz
65 -3.618614 3 C dxz 118 -3.410540 6 C px
176 3.307765 8 C px 470 -3.297943 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794752D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035120 2 C s 78 9.037865 4 C s
117 -5.882963 6 C s 175 -5.867799 8 C s
23 -4.648282 2 C pz 52 4.454131 3 C pz
437 -4.280856 19 N s 49 -4.244044 3 C s
79 4.044609 4 C px 120 -3.672491 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811478D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.681964 13 N s 354 -1.683631 16 N s
412 1.246121 18 O s 325 -1.231892 15 O s
18 -1.223331 2 C py 76 1.224081 4 C py
263 1.154145 13 N s 350 -1.141939 16 N s
180 -1.038606 8 C px 81 1.023886 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834598D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322039 11 H s 245 -3.219380 12 H s
205 3.003451 9 C px 147 -2.174263 7 C px
379 -2.005120 17 O s 207 1.878888 9 C pz
118 -1.741803 6 C px 292 1.725606 14 O s
351 -1.690411 16 N px 350 -1.668793 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836096D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528366 7 C s 20 -2.182973 2 C s
78 -2.101160 4 C s 178 1.978677 8 C pz
292 -1.903972 14 O s 118 -1.881808 6 C px
149 1.648556 7 C pz 379 -1.625427 17 O s
321 1.530349 15 O s 204 1.488849 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889708D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937914 13 N s 354 2.936601 16 N s
325 -2.656330 15 O s 412 -2.656276 18 O s
20 -2.408090 2 C s 78 -2.407224 4 C s
204 2.332735 9 C s 49 2.090253 3 C s
52 -1.347772 3 C pz 144 1.333003 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930604D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189051 13 N s 354 -2.182757 16 N s
20 -1.639980 2 C s 78 1.625091 4 C s
325 -1.589228 15 O s 412 1.584098 18 O s
178 1.455085 8 C pz 147 1.329244 7 C px
50 1.304796 3 C px 235 1.162403 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981060D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899949 2 C s 78 -6.888764 4 C s
79 -5.326931 4 C px 176 4.441546 8 C px
2 4.357335 1 H s 99 -4.357667 5 H s
23 -4.180671 2 C pz 117 3.948722 6 C s
175 -3.957749 8 C s 470 -3.668975 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027473D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077006 19 N px 470 -1.794063 20 O s
499 1.796641 21 O s 191 -1.613041 8 C dxz
292 -1.555183 14 O s 379 1.556453 17 O s
178 1.544487 8 C pz 120 -1.505375 6 C pz
20 -1.438472 2 C s 78 1.445056 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060786D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634976 9 C s 20 -5.985011 2 C s
78 -5.989690 4 C s 267 -5.098055 13 N s
354 -5.066825 16 N s 150 -4.960735 7 C s
53 -4.915812 3 C s 117 4.415162 6 C s
175 4.417843 8 C s 153 3.799281 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076986D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023835 7 C py 55 0.988035 3 C py
117 -0.986685 6 C s 175 -0.983117 8 C s
152 -0.969687 7 C py 93 -0.916835 4 C dxy
47 0.886522 3 C py 26 -0.822836 2 C py
84 -0.826840 4 C py 20 0.806794 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080198D+00
MO Center= 2.5D-01, -3.6D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265826 16 N s 267 5.229074 13 N s
412 3.652626 18 O s 325 -3.628000 15 O s
383 2.471286 17 O s 296 -2.456145 14 O s
408 -2.383670 18 O s 321 2.367514 15 O s
180 -2.189292 8 C px 263 1.796567 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137067D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.168093 9 C s 208 3.254316 9 C s
149 3.061408 7 C pz 175 2.696630 8 C s
20 -2.679669 2 C s 78 -2.631624 4 C s
117 2.584449 6 C s 146 1.998812 7 C s
118 -1.958775 6 C px 325 -1.959718 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139706D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.265106 18 O s 325 5.212381 15 O s
117 4.951377 6 C s 175 -4.890392 8 C s
408 4.220075 18 O s 321 -4.175039 15 O s
147 3.610917 7 C px 178 3.207466 8 C pz
118 3.116937 6 C px 21 -2.497508 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143811D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.741099 19 N s 208 5.000061 9 C s
146 3.498095 7 C s 204 -3.391439 9 C s
470 -3.089631 20 O s 499 -3.070686 21 O s
153 3.007895 7 C pz 225 2.851955 10 H s
150 -2.606524 7 C s 53 -2.323881 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160191D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546672 19 N s 149 -3.691088 7 C pz
204 -3.572352 9 C s 117 3.385009 6 C s
175 3.385592 8 C s 499 -3.276760 21 O s
470 -3.258391 20 O s 146 -2.648469 7 C s
133 -2.536151 6 C dxz 162 -2.517306 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192392D+00
MO Center= 3.9D-01, 6.4D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.774837 7 C s 204 3.550942 9 C s
149 3.496512 7 C pz 441 3.354653 19 N s
225 -2.863048 10 H s 147 -2.191973 7 C px
470 -2.151866 20 O s 499 -2.099272 21 O s
153 2.046965 7 C pz 133 -1.891658 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194684D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.671016 14 O s 383 9.660235 17 O s
292 -7.653254 14 O s 379 -7.646621 17 O s
267 -5.177123 13 N s 354 -5.163350 16 N s
441 4.457485 19 N s 325 -3.971219 15 O s
412 -3.973795 18 O s 270 -3.484664 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205253D+00
MO Center= 3.0D-02, 5.1D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.084934 14 O s 383 -9.096204 17 O s
292 -7.826142 14 O s 379 7.827450 17 O s
267 -5.186663 13 N s 354 5.201804 16 N s
270 -3.995521 13 N pz 355 -3.847104 16 N px
356 3.492756 16 N py 470 -3.258455 20 O s
Vector 342 Occ=0.000000D+00 E= 3.232001D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.443307 15 O s 412 6.447440 18 O s
321 -5.652482 15 O s 408 -5.647906 18 O s
267 -5.033632 13 N s 354 -5.011893 16 N s
146 3.185265 7 C s 204 3.109680 9 C s
208 -2.689250 9 C s 149 2.603914 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244581D+00
MO Center= -9.8D-01, -4.2D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.163017 20 O s 499 -11.205137 21 O s
442 -8.094812 19 N px 495 7.416433 21 O s
466 -7.373999 20 O s 444 -5.005005 19 N pz
25 -3.426621 2 C px 85 -3.261192 4 C pz
325 3.012304 15 O s 412 -3.015986 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250689D+00
MO Center= -4.9D-01, 4.8D-02, 8.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.729340 20 O s 499 -8.507890 21 O s
466 -6.511541 20 O s 495 6.245751 21 O s
442 -5.958072 19 N px 296 4.131953 14 O s
383 -4.026662 17 O s 444 -3.723374 19 N pz
175 -3.550619 8 C s 117 3.483082 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251263D+00
MO Center= -3.1D-01, 2.8D-02, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.482055 3 C s 441 3.488218 19 N s
495 3.200162 21 O s 412 2.732657 18 O s
499 -2.715962 21 O s 466 2.699874 20 O s
408 -2.483783 18 O s 325 2.411851 15 O s
321 -2.288232 15 O s 146 -2.147446 7 C s
Vector 346 Occ=0.000000D+00 E= 3.263807D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.071372 4 C s 20 3.932302 2 C s
49 -3.169253 3 C s 175 -2.423860 8 C s
117 -2.382800 6 C s 208 2.320610 9 C s
153 2.279323 7 C pz 85 2.098043 4 C pz
124 -2.055625 6 C pz 150 -1.843717 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264213D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.592043 21 O s 470 3.360881 20 O s
442 -2.678126 19 N px 408 2.439377 18 O s
412 -2.391639 18 O s 321 -2.194881 15 O s
325 2.137699 15 O s 495 2.100587 21 O s
466 -1.885720 20 O s 25 -1.698868 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278689D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987537 15 O s 412 -7.981355 18 O s
321 -6.490076 15 O s 408 6.486959 18 O s
267 -5.778288 13 N s 354 5.771362 16 N s
117 -4.723251 6 C s 175 4.713979 8 C s
147 -4.189138 7 C px 180 3.522702 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289486D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265820 19 N s 208 7.572514 9 C s
20 -6.780938 2 C s 78 -6.788657 4 C s
470 -5.767121 20 O s 499 -5.768582 21 O s
204 5.404421 9 C s 466 5.160544 20 O s
495 5.166020 21 O s 56 -4.403046 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318573D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.049524 6 C s 175 -5.027748 8 C s
20 -3.688000 2 C s 78 3.667307 4 C s
296 -2.896916 14 O s 383 2.910060 17 O s
147 2.708880 7 C px 408 2.367064 18 O s
412 -2.363356 18 O s 321 -2.339629 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347384D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.685982 15 O s 408 5.679825 18 O s
175 4.820168 8 C s 117 4.795601 6 C s
325 -4.811273 15 O s 412 -4.809563 18 O s
225 4.607002 10 H s 49 4.504628 3 C s
78 -4.384896 4 C s 20 -4.348534 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355154D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.918949 2 C s 78 6.920992 4 C s
49 -5.848187 3 C s 117 -5.722267 6 C s
175 -5.705978 8 C s 441 -5.549752 19 N s
146 5.127180 7 C s 79 3.490811 4 C px
56 3.017335 3 C pz 23 -2.887574 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381776D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221234 7 C s 49 8.129829 3 C s
204 5.664778 9 C s 208 4.819561 9 C s
20 -3.758762 2 C s 78 -3.721909 4 C s
441 -2.912882 19 N s 53 -2.611404 3 C s
79 -2.251005 4 C px 45 -1.932087 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404430D+00
MO Center= -5.3D-02, 1.8D-02, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.731992 3 C px 81 3.725607 4 C pz
78 3.663229 4 C s 52 3.192504 3 C pz
49 -2.879303 3 C s 118 -2.782113 6 C px
146 2.640918 7 C s 21 2.565928 2 C px
178 -1.893835 8 C pz 175 -1.734237 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.8D-02, 2.1D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.594487 3 C s 146 -11.570429 7 C s
20 -7.090420 2 C s 204 6.823219 9 C s
208 6.551013 9 C s 78 -6.142934 4 C s
21 3.953317 2 C px 79 -3.717205 4 C px
354 3.366903 16 N s 267 3.257090 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440356D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129686 2 C s 78 -6.119719 4 C s
117 3.474288 6 C s 175 -3.477919 8 C s
470 3.211105 20 O s 499 -3.218113 21 O s
466 -2.815157 20 O s 495 2.820797 21 O s
180 2.798211 8 C px 25 -2.783369 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445385D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585985 3 C px 81 3.068841 4 C pz
21 2.727939 2 C px 178 -2.459690 8 C pz
117 2.419990 6 C s 175 -2.395202 8 C s
52 2.204605 3 C pz 118 -2.123997 6 C px
267 1.820030 13 N s 296 -1.803017 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470986D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.424926 3 C px 20 -4.112725 2 C s
23 -4.132246 2 C pz 78 4.090974 4 C s
438 -3.378460 19 N px 52 3.341465 3 C pz
117 3.336308 6 C s 175 -3.350595 8 C s
79 -3.145720 4 C px 81 2.974786 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.483000D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281474 9 C s 146 -4.566469 7 C s
149 3.175215 7 C pz 49 2.275291 3 C s
437 2.198031 19 N s 52 -2.159783 3 C pz
147 -2.014072 7 C px 142 1.499996 7 C s
191 -1.490610 8 C dxz 267 1.442431 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494707D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731549 3 C s 20 12.611654 2 C s
78 12.612040 4 C s 117 -11.650402 6 C s
175 -11.662866 8 C s 146 10.095537 7 C s
52 7.199861 3 C pz 79 7.188366 4 C px
208 6.546503 9 C s 23 -6.176541 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537436D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.120689 6 C s 175 -3.106847 8 C s
20 2.421280 2 C s 78 -2.426381 4 C s
120 1.521777 6 C pz 23 -1.514084 2 C pz
39 1.327528 2 C dzz 94 1.271499 4 C dxz
176 1.154599 8 C px 79 -1.136949 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541706D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.273033 6 C s 175 6.267733 8 C s
208 -6.279571 9 C s 204 -5.554014 9 C s
149 -4.978740 7 C pz 146 -4.442653 7 C s
20 -4.034044 2 C s 78 -4.011718 4 C s
437 3.321200 19 N s 176 -3.286579 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551471D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931546 9 C s 204 4.515359 9 C s
149 3.196958 7 C pz 53 -2.717152 3 C s
150 -2.669475 7 C s 153 2.655284 7 C pz
78 2.573786 4 C s 20 2.553848 2 C s
175 -2.436595 8 C s 49 -2.407836 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559350D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553513 14 O s 379 -1.550191 17 O s
267 1.241850 13 N s 245 1.223332 12 H s
354 -1.207557 16 N s 205 -1.200566 9 C px
235 -1.201267 11 H s 64 -1.163604 3 C dxy
201 -1.015740 9 C px 161 -0.964659 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562971D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766798 7 C pz 204 7.130755 9 C s
117 -6.569032 6 C s 175 -6.575149 8 C s
20 6.012576 2 C s 78 6.026571 4 C s
176 5.208388 8 C px 147 -4.799582 7 C px
120 -4.603513 6 C pz 49 -4.400280 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589383D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165973 3 C s 20 -3.380664 2 C s
78 -3.370370 4 C s 117 2.156929 6 C s
175 2.138669 8 C s 149 -1.923827 7 C pz
325 1.917065 15 O s 412 1.907488 18 O s
79 -1.718955 4 C px 120 1.659534 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611704D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.658786 6 C s 175 -2.653781 8 C s
147 2.352676 7 C px 78 -1.899692 4 C s
292 1.886230 14 O s 379 -1.884026 17 O s
20 1.871011 2 C s 149 1.437351 7 C pz
2 -1.411719 1 H s 99 1.410547 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615036D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.662814 3 C s 204 -4.796280 9 C s
20 -4.724071 2 C s 78 -4.716315 4 C s
149 -3.516534 7 C pz 208 -3.107920 9 C s
21 2.758902 2 C px 225 2.639141 10 H s
52 -2.618410 3 C pz 206 2.407683 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659649D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309035 6 C s 175 7.321735 8 C s
208 -6.878563 9 C s 149 -6.220309 7 C pz
204 -5.655399 9 C s 20 -5.374899 2 C s
78 -5.369070 4 C s 146 -5.191718 7 C s
120 4.775111 6 C pz 176 -4.705244 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681412D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701621 9 C px 325 -2.511661 15 O s
412 2.509563 18 O s 235 2.219081 11 H s
245 -2.207011 12 H s 270 -2.028904 13 N pz
219 1.978846 9 C dxy 355 -1.725439 16 N px
207 1.677181 9 C pz 201 1.611364 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686635D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493187 7 C s 117 -7.428869 6 C s
175 -7.430759 8 C s 20 5.184719 2 C s
78 5.204859 4 C s 208 -4.855567 9 C s
49 -3.000669 3 C s 149 2.994399 7 C pz
176 2.942792 8 C px 23 -2.922945 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711857D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251448 13 N s 354 -3.256982 16 N s
235 2.210767 11 H s 245 -2.213783 12 H s
180 -2.183367 8 C px 20 -2.135168 2 C s
78 2.099549 4 C s 122 -1.978816 6 C px
131 -1.973790 6 C dxx 120 -1.805475 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775755D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347774 7 C s 175 -4.158220 8 C s
117 -4.108452 6 C s 20 3.247573 2 C s
208 -3.163342 9 C s 78 3.022875 4 C s
49 -2.450996 3 C s 79 1.820763 4 C px
53 1.710482 3 C s 441 -1.709268 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781548D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111106 4 C s 20 2.902518 2 C s
178 -2.566407 8 C pz 118 -2.272846 6 C px
147 -1.665816 7 C px 97 -1.635135 4 C dzz
2 -1.582817 1 H s 99 1.525017 5 H s
412 -1.514608 18 O s 193 1.505022 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811853D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704906 4 C s 20 4.665642 2 C s
147 -4.329939 7 C px 178 -4.145510 8 C pz
118 -3.768757 6 C px 149 -2.733129 7 C pz
50 -2.681118 3 C px 34 2.441030 2 C dxx
97 -2.135591 4 C dzz 354 -2.125482 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814884D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123120 7 C s 117 -5.524875 6 C s
175 -5.527959 8 C s 149 5.112087 7 C pz
118 -4.296562 6 C px 153 -3.701387 7 C pz
176 3.249879 8 C px 147 -3.189770 7 C px
178 3.101173 8 C pz 204 2.851490 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831546D+00
MO Center= -5.3D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444927 4 C dxz 63 2.326863 3 C dxx
65 -2.319613 3 C dxz 68 -2.323446 3 C dzz
442 -2.056953 19 N px 21 1.869042 2 C px
17 1.838851 2 C px 470 1.819562 20 O s
499 -1.820699 21 O s 81 1.643342 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879399D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.170076 7 C s 49 -7.360669 3 C s
117 -7.168513 6 C s 175 -7.156339 8 C s
20 7.114822 2 C s 78 7.117721 4 C s
208 -4.172300 9 C s 79 3.528738 4 C px
23 -3.358738 2 C pz 52 2.634219 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908056D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612805 8 C s 117 4.586184 6 C s
147 3.823824 7 C px 118 3.313207 6 C px
178 2.788795 8 C pz 20 2.645307 2 C s
78 -2.620324 4 C s 149 2.374218 7 C pz
50 -1.937293 3 C px 176 1.842035 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929746D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786652 7 C s 117 -15.845502 6 C s
175 -15.841484 8 C s 49 -13.488331 3 C s
20 10.987356 2 C s 78 10.989272 4 C s
149 7.721578 7 C pz 208 7.234642 9 C s
176 5.334691 8 C px 133 -4.787014 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946164D+00
MO Center= -6.1D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.027571 6 C s 175 -1.027844 8 C s
20 0.945452 2 C s 78 0.948950 4 C s
103 -0.827703 5 H py 6 -0.821586 1 H py
9 0.737661 1 H py 106 0.731750 5 H py
152 -0.684505 7 C py 93 0.597334 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948896D+00
MO Center= -6.2D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.798486 1 H py 103 -0.794593 5 H py
93 0.788468 4 C dxy 9 -0.732597 1 H py
106 0.724373 5 H py 87 -0.686841 4 C dxy
38 0.674633 2 C dyz 118 0.664625 6 C px
50 -0.611193 3 C px 32 -0.584194 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989986D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.958797 2 C s 78 9.962592 4 C s
117 -9.992102 6 C s 175 -9.991183 8 C s
49 -9.489868 3 C s 146 8.526184 7 C s
208 7.289500 9 C s 149 4.793417 7 C pz
176 4.725532 8 C px 120 -4.391983 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999214D+00
MO Center= 3.4D-01, 6.6D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.164966 2 C s 78 -4.134775 4 C s
147 -3.477766 7 C px 178 -3.003994 8 C pz
191 2.628401 8 C dxz 118 -2.273428 6 C px
120 2.160216 6 C pz 149 -2.151313 7 C pz
94 2.086434 4 C dxz 131 -1.874921 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007665D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397006 3 C s 20 -9.712874 2 C s
78 -9.724442 4 C s 117 5.166249 6 C s
175 5.165695 8 C s 65 -4.427910 3 C dxz
79 -3.261884 4 C px 23 3.229925 2 C pz
45 -2.840070 3 C s 36 -2.807881 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040045D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991796 7 C s 117 -2.201239 6 C s
175 -2.196161 8 C s 65 -2.141864 3 C dxz
162 -1.990924 7 C dxz 208 1.862814 9 C s
21 -1.689054 2 C px 81 1.663687 4 C pz
118 -1.571168 6 C px 124 1.422349 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049848D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612816 2 C s 78 -7.614177 4 C s
117 4.352241 6 C s 175 -4.349911 8 C s
50 -3.677996 3 C px 52 -2.276328 3 C pz
16 -2.238874 2 C s 74 2.239936 4 C s
92 1.927799 4 C dxx 36 -1.907991 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083521D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.438022 7 C s 117 6.275406 6 C s
175 6.260075 8 C s 20 -5.221634 2 C s
78 -5.218244 4 C s 149 -4.392637 7 C pz
176 -4.136104 8 C px 120 3.563452 6 C pz
49 3.289045 3 C s 162 2.969303 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109282D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089282 2 C s 78 -5.099066 4 C s
2 4.502111 1 H s 99 -4.505109 5 H s
92 4.353066 4 C dxx 36 -3.936321 2 C dxz
39 -3.161093 2 C dzz 16 -3.061302 2 C s
74 3.061545 4 C s 267 -2.289714 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130993D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444975 7 C s 49 -2.897295 3 C s
117 -2.849046 6 C s 175 -2.843947 8 C s
208 2.750494 9 C s 20 2.369748 2 C s
78 2.358833 4 C s 45 1.550911 3 C s
97 -1.520016 4 C dzz 16 -1.457849 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152458D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575263 2 C s 78 -5.577219 4 C s
16 5.387186 2 C s 74 5.387820 4 C s
49 5.036329 3 C s 92 4.999257 4 C dxx
39 4.814592 2 C dzz 2 -4.077364 1 H s
99 -4.083354 5 H s 68 -3.754201 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175127D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953992 6 C s 175 -3.955061 8 C s
36 3.216855 2 C dxz 118 3.151230 6 C px
178 3.133589 8 C pz 133 2.742424 6 C dxz
147 2.439385 7 C px 2 -2.371111 1 H s
99 2.365424 5 H s 92 -2.046546 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203852D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.869964 6 C s 175 -4.860791 8 C s
147 2.671314 7 C px 20 2.186974 2 C s
78 -2.177649 4 C s 205 -2.017776 9 C px
149 1.648276 7 C pz 207 -1.248669 9 C pz
176 1.186168 8 C px 118 1.166660 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213127D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800027 3 C s 146 5.220098 7 C s
208 4.809626 9 C s 117 -3.926435 6 C s
175 -3.934235 8 C s 142 -2.971882 7 C s
113 2.362537 6 C s 171 2.363510 8 C s
160 -2.339202 7 C dxx 150 -2.074405 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232942D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.725168 4 C pz 178 -4.697239 8 C pz
118 -4.462266 6 C px 21 4.111292 2 C px
117 3.197563 6 C s 175 -3.203100 8 C s
147 -3.181224 7 C px 50 3.093790 3 C px
133 -2.904970 6 C dxz 191 2.640838 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259716D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800265 9 C s 146 -4.138006 7 C s
204 3.606915 9 C s 150 -2.220598 7 C s
53 -1.760340 3 C s 149 -1.750345 7 C pz
176 -1.550900 8 C px 65 1.512487 3 C dxz
226 -1.496632 10 H s 263 1.466877 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287341D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339491 3 C px 147 -3.022323 7 C px
133 2.774403 6 C dxz 81 2.757287 4 C pz
178 -2.624469 8 C pz 118 -2.453743 6 C px
21 2.405742 2 C px 52 2.066275 3 C pz
78 1.911820 4 C s 20 -1.897124 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351257D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707353 9 C s 65 -4.754890 3 C dxz
146 -4.031409 7 C s 49 3.847872 3 C s
178 -3.725525 8 C pz 53 -3.674647 3 C s
117 -3.606251 6 C s 175 -3.608378 8 C s
150 -3.551104 7 C s 153 3.379215 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403023D+00
MO Center= -3.5D-01, 9.5D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783019 19 N px 36 1.693956 2 C dxz
117 1.679065 6 C s 175 -1.683312 8 C s
131 -1.636795 6 C dxx 470 1.574973 20 O s
499 -1.575797 21 O s 194 1.382725 8 C dzz
113 -1.360780 6 C s 171 1.360057 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717498 9 C s 65 3.602840 3 C dxz
97 -3.070926 4 C dzz 36 3.031856 2 C dxz
45 2.611818 3 C s 142 -2.614692 7 C s
149 -2.498434 7 C pz 34 -2.371160 2 C dxx
63 2.374511 3 C dxx 131 2.218689 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471909D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916773 7 C s 208 4.989338 9 C s
162 -4.458088 7 C dxz 49 -3.811371 3 C s
117 -3.302195 6 C s 175 -3.306960 8 C s
204 3.231906 9 C s 133 -3.193216 6 C dxz
142 -2.981840 7 C s 149 2.944680 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475098D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780765 4 C pz 178 -8.338489 8 C pz
50 8.266322 3 C px 21 7.898440 2 C px
118 -7.558199 6 C px 147 -7.202125 7 C px
52 5.114070 3 C pz 149 -4.437558 7 C pz
23 -3.816236 2 C pz 120 3.538852 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553973D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030670 7 C dxz 133 7.697590 6 C dxz
65 -6.947368 3 C dxz 36 -6.777652 2 C dxz
194 -6.234572 8 C dzz 97 5.406138 4 C dzz
117 5.317217 6 C s 175 5.319082 8 C s
146 -4.929124 7 C s 20 -4.514854 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649688D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.805747 1 H s 99 -4.803094 5 H s
36 -4.050618 2 C dxz 92 3.750495 4 C dxx
20 -3.453147 2 C s 78 3.447799 4 C s
39 -2.688356 2 C dzz 147 2.531323 7 C px
189 2.293161 8 C dxx 133 -2.266899 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664926D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.920023 2 C s 78 3.920907 4 C s
208 -3.424569 9 C s 92 3.284713 4 C dxx
2 -3.223723 1 H s 99 -3.226834 5 H s
117 -3.191180 6 C s 175 -3.195043 8 C s
68 -3.109380 3 C dzz 39 2.984407 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719722D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303482 13 N s 350 -2.302555 16 N s
117 1.918044 6 C s 175 -1.921994 8 C s
189 -1.876083 8 C dxx 133 1.588156 6 C dxz
136 1.410412 6 C dzz 264 -1.274056 13 N px
180 -1.224153 8 C px 92 -1.213585 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764673D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183266 9 C s 117 -4.233365 6 C s
175 -4.238138 8 C s 162 -3.672356 7 C dxz
20 3.373086 2 C s 78 3.367709 4 C s
133 -3.330873 6 C dxz 437 -3.213686 19 N s
208 3.036353 9 C s 36 2.301650 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784577D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638423 19 N dxy 452 -1.626262 19 N dxy
64 1.043749 3 C dxy 449 1.015294 19 N dyz
455 -1.007998 19 N dyz 67 0.642648 3 C dyz
35 0.554754 2 C dxy 96 0.546007 4 C dyz
81 -0.413423 4 C pz 292 -0.414434 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798497D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648131 19 N dyz 455 -1.404307 19 N dyz
146 -1.258456 7 C s 78 -1.212516 4 C s
20 -1.177683 2 C s 49 1.098527 3 C s
117 1.004351 6 C s 446 -1.004807 19 N dxy
175 0.985386 8 C s 452 0.842892 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807195D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724272 7 C s 20 2.803221 2 C s
78 2.795206 4 C s 117 -2.764001 6 C s
175 -2.767758 8 C s 118 -2.367535 6 C px
437 -2.225087 19 N s 263 -2.123479 13 N s
350 -2.124200 16 N s 36 2.088286 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838007D+00
MO Center= 6.6D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453484 3 C s 20 -2.564220 2 C s
78 -2.564139 4 C s 146 -2.440859 7 C s
117 2.058635 6 C s 175 2.060039 8 C s
2 -1.674048 1 H s 99 -1.672957 5 H s
263 1.649303 13 N s 350 1.652967 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856007D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662447 13 N s 350 -2.662222 16 N s
50 2.541799 3 C px 21 2.426639 2 C px
81 2.363373 4 C pz 118 -2.289665 6 C px
176 -1.829703 8 C px 178 -1.640408 8 C pz
52 1.572448 3 C pz 180 -1.442138 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872554D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428126 2 C s 78 -4.423570 4 C s
178 -3.593693 8 C pz 147 -3.455387 7 C px
120 3.086590 6 C pz 118 -2.475562 6 C px
149 -2.138949 7 C pz 176 1.661540 8 C px
23 -1.501054 2 C pz 263 -1.445704 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900885D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159096 7 C s 20 -4.536921 2 C s
78 -4.538784 4 C s 178 2.713200 8 C pz
118 -2.573911 6 C px 437 2.354084 19 N s
52 -2.261033 3 C pz 65 -1.789819 3 C dxz
36 -1.687751 2 C dxz 23 1.594403 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960810D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976937 7 C s 162 -4.429506 7 C dxz
133 -3.986909 6 C dxz 117 -3.638296 6 C s
175 -3.641024 8 C s 36 3.527126 2 C dxz
65 3.342429 3 C dxz 20 2.816372 2 C s
78 2.815430 4 C s 194 2.643536 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 6.0D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399849 7 C s 208 -1.994712 9 C s
412 1.524859 18 O s 325 1.513608 15 O s
270 1.363106 13 N pz 383 -1.264684 17 O s
296 -1.253270 14 O s 355 -1.240881 16 N px
150 1.190704 7 C s 279 -1.168796 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982370D+00
MO Center= -2.8D-01, 7.1D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.871361 13 N pz 296 -1.825790 14 O s
383 1.819414 17 O s 325 1.738308 15 O s
412 -1.728880 18 O s 355 1.711540 16 N px
50 1.416334 3 C px 151 1.345601 7 C px
20 -1.285842 2 C s 78 1.283918 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988848D+00
MO Center= -8.8D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.378686 14 O s 383 -2.375557 17 O s
270 -1.926310 13 N pz 325 -1.897448 15 O s
412 1.893584 18 O s 355 -1.566741 16 N px
356 1.538533 16 N py 269 -1.464628 13 N py
50 -1.362512 3 C px 123 -1.297171 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992869D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166871 19 N py 208 1.146380 9 C s
464 1.103348 20 O py 493 1.093838 21 O py
55 1.033327 3 C py 460 -0.886003 20 O py
489 -0.878232 21 O py 468 -0.838969 20 O py
497 -0.831585 21 O py 472 0.641507 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009072D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.963013 20 O s 27 1.952838 2 C pz
499 -1.962454 21 O s 83 1.841962 4 C px
50 -1.775743 3 C px 442 -1.695646 19 N px
151 1.662611 7 C px 20 1.519599 2 C s
78 -1.518421 4 C s 122 -1.396505 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028127D+00
MO Center= 2.0D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273093 8 C px 267 -1.850694 13 N s
354 1.846652 16 N s 124 1.808216 6 C pz
122 1.491495 6 C px 442 -1.482520 19 N px
118 -1.451075 6 C px 178 -1.399065 8 C pz
470 1.375374 20 O s 499 -1.374741 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036294D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.753271 9 C s 153 3.431849 7 C pz
150 -2.862364 7 C s 53 -2.734092 3 C s
151 -2.155154 7 C px 49 1.975592 3 C s
85 1.371387 4 C pz 121 1.328869 6 C s
179 1.328022 8 C s 146 -1.305446 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049985D+00
MO Center= -1.1D+00, 8.5D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.288859 19 N px 470 -4.237144 20 O s
499 4.233055 21 O s 85 2.813770 4 C pz
25 2.746434 2 C px 444 2.657596 19 N pz
180 -2.565428 8 C px 124 -2.399700 6 C pz
54 -2.019144 3 C px 20 -1.268921 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053854D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.964425 13 N s 354 2.964242 16 N s
133 2.262560 6 C dxz 208 2.247088 9 C s
124 2.170954 6 C pz 180 -2.149211 8 C px
176 2.006412 8 C px 149 1.831380 7 C pz
36 -1.646716 2 C dxz 120 -1.648483 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056387D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.844254 13 N s 124 1.832693 6 C pz
354 1.832583 16 N s 56 1.705501 3 C pz
180 -1.697290 8 C px 204 -1.552491 9 C s
208 1.423138 9 C s 437 -1.305599 19 N s
263 -1.279949 13 N s 350 -1.276560 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075344D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.720899 13 N s 354 -3.719986 16 N s
180 -2.266746 8 C px 124 -2.130878 6 C pz
120 1.947850 6 C pz 263 -1.944400 13 N s
350 1.943907 16 N s 296 -1.851906 14 O s
383 1.852020 17 O s 20 1.730629 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096058D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.053998 6 C dxz 189 -1.887425 8 C dxx
118 -1.535160 6 C px 147 -1.518607 7 C px
136 1.477526 6 C dzz 25 1.438393 2 C px
143 -1.391641 7 C px 178 -1.346645 8 C pz
264 -1.327904 13 N px 180 -1.291688 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741531 9 C s 153 4.534419 7 C pz
441 -4.002712 19 N s 53 -3.214576 3 C s
151 -2.832438 7 C px 150 -2.442215 7 C s
162 2.170744 7 C dxz 437 2.090635 19 N s
65 1.821670 3 C dxz 133 1.827147 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131720D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.456784 9 C s 162 -5.396223 7 C dxz
133 -4.391963 6 C dxz 65 4.169610 3 C dxz
441 -3.740424 19 N s 36 3.600847 2 C dxz
194 3.588908 8 C dzz 53 -3.502648 3 C s
153 3.328368 7 C pz 20 3.162856 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136317D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528634 13 N s 354 -3.546133 16 N s
350 2.048596 16 N s 263 -2.021412 13 N s
325 -1.935211 15 O s 412 1.932058 18 O s
180 -1.719588 8 C px 176 1.622142 8 C px
120 1.428153 6 C pz 124 -1.391328 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163802D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612315 13 N s 350 2.607225 16 N s
208 2.582854 9 C s 437 2.575223 19 N s
267 -1.935255 13 N s 354 -1.929111 16 N s
65 -1.736775 3 C dxz 16 1.727276 2 C s
74 1.726440 4 C s 142 1.683252 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264410D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666750 13 N s 350 -3.666918 16 N s
267 -2.925432 13 N s 354 2.923780 16 N s
94 2.775297 4 C dxz 77 2.631688 4 C pz
17 2.527490 2 C px 46 2.424191 3 C px
191 2.377524 8 C dxz 133 -1.901004 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270036D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.569055 13 N s 350 -3.562199 16 N s
267 -2.608527 13 N s 354 2.604260 16 N s
191 -2.574773 8 C dxz 143 2.517136 7 C px
178 2.491846 8 C pz 120 -2.401802 6 C pz
147 2.368635 7 C px 114 2.325790 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303572D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129227 19 N s 52 -4.381155 3 C pz
146 4.315341 7 C s 45 -3.744749 3 C s
263 -3.718411 13 N s 350 -3.723184 16 N s
149 3.480284 7 C pz 20 -3.435033 2 C s
65 -3.418639 3 C dxz 78 -3.432127 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336053D+00
MO Center= 4.1D-01, -2.3D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107770 13 N dxz 191 1.665528 8 C dxz
270 1.363725 13 N pz 296 -1.279797 14 O s
383 1.281772 17 O s 278 1.194392 13 N dxy
355 1.151102 16 N px 368 1.152741 16 N dyz
325 1.137962 15 O s 412 -1.139160 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387539D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.649751 7 C s 204 -2.638950 9 C s
191 1.860635 8 C dxz 437 1.844455 19 N s
279 1.685378 13 N dxz 142 -1.642631 7 C s
441 -1.427894 19 N s 263 -1.323536 13 N s
350 -1.325839 16 N s 131 1.306105 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427892D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475320 13 N s 350 -3.463757 16 N s
120 -2.840169 6 C pz 176 -2.840635 8 C px
264 -2.328580 13 N px 366 -1.947445 16 N dxz
353 -1.894146 16 N pz 20 -1.626797 2 C s
78 1.615480 4 C s 171 -1.417217 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442165D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376258 7 C s 117 3.327880 6 C s
162 3.324744 7 C dxz 175 3.324786 8 C s
149 -3.177399 7 C pz 133 3.083919 6 C dxz
204 -3.032609 9 C s 20 -2.840875 2 C s
78 -2.850945 4 C s 176 -2.780472 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480618D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.130616 3 C dxz 453 -3.870694 19 N dxz
208 -2.762075 9 C s 52 -2.632361 3 C pz
146 2.606963 7 C s 440 -2.513681 19 N pz
49 1.845675 3 C s 50 1.624512 3 C px
438 1.554936 19 N px 56 -1.538598 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594718D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873088 2 C dxz 63 -2.869328 3 C dxx
65 2.860492 3 C dxz 68 2.868521 3 C dzz
20 -2.602281 2 C s 78 2.592062 4 C s
16 2.395770 2 C s 74 -2.391470 4 C s
92 -2.284617 4 C dxx 451 -2.189821 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209044D+00
MO Center= 6.8D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.002564 13 N s 350 2.007434 16 N s
208 1.503383 9 C s 259 -1.432327 13 N s
346 -1.436070 16 N s 146 1.379773 7 C s
49 -1.354923 3 C s 153 1.225010 7 C pz
282 -1.161628 13 N dzz 117 -1.051597 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.912428 13 N s 350 -1.907035 16 N s
259 -1.424448 13 N s 346 1.420781 16 N s
282 -1.164496 13 N dzz 367 0.966382 16 N dyy
280 -0.932992 13 N dyy 364 0.922941 16 N dxx
281 -0.895674 13 N dyz 376 -0.868810 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304473D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817114 3 C dxz 63 2.228740 3 C dxx
97 -1.993122 4 C dzz 453 -2.000801 19 N dxz
208 -1.927476 9 C s 437 1.913383 19 N s
451 -1.922101 19 N dxx 16 -1.794406 2 C s
74 -1.795901 4 C s 433 -1.714970 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375450D+00
MO Center= 6.8D-01, -5.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.369209 13 N pz 261 1.196126 13 N py
348 -1.193769 16 N py 279 1.177400 13 N dxz
296 -1.128496 14 O s 383 1.084966 17 O s
347 1.055789 16 N px 325 1.019844 15 O s
412 -0.974764 18 O s 394 -0.924320 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375955D+00
MO Center= 5.9D-01, -2.8D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.347571 13 N pz 348 1.280668 16 N py
279 1.211622 13 N dxz 208 1.197251 9 C s
261 1.170949 13 N py 347 -1.158404 16 N px
412 1.057658 18 O s 325 1.013237 15 O s
394 1.014287 17 O dxy 383 -1.008214 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391666D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148647 19 N px 50 2.060878 3 C px
438 -1.646312 19 N px 470 1.540054 20 O s
499 -1.539248 21 O s 492 -1.507856 21 O px
20 -1.346053 2 C s 78 1.347183 4 C s
436 -1.331767 19 N pz 509 -1.306384 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687442D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.364255 21 O dyz 475 1.308594 20 O dxy
513 -0.658238 21 O dyz 481 -0.621599 20 O dxy
478 -0.432231 20 O dyz 484 0.228060 20 O dyz
504 0.197409 21 O dxy 383 0.193750 17 O s
296 -0.191768 14 O s 270 0.160453 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710781D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.334317 21 O dyz 475 -1.034252 20 O dxy
478 0.916376 20 O dyz 513 -0.687883 21 O dyz
152 -0.563477 7 C py 481 0.550780 20 O dxy
123 0.500861 6 C py 181 0.498318 8 C py
484 -0.437498 20 O dyz 412 -0.379170 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720437D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.095058 3 C s 146 -1.962383 7 C s
208 1.576104 9 C s 204 1.384434 9 C s
20 -0.963737 2 C s 78 -0.964494 4 C s
53 -0.779956 3 C s 267 0.776411 13 N s
354 0.776034 16 N s 150 -0.753337 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731551D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620505 3 C px 81 1.533914 4 C pz
21 1.507435 2 C px 118 -1.280246 6 C px
178 -1.079062 8 C pz 52 1.002777 3 C pz
20 -0.909724 2 C s 78 0.910837 4 C s
147 -0.837178 7 C px 263 0.802796 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763602D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774056 2 C s 78 -0.777063 4 C s
266 0.733098 13 N pz 417 0.713826 18 O dxy
178 -0.668180 8 C pz 418 -0.607111 18 O dxz
351 0.598807 16 N px 321 0.595491 15 O s
408 -0.595720 18 O s 330 0.585004 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775646D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674663 9 C s 204 2.121814 9 C s
150 -1.896417 7 C s 153 1.884026 7 C pz
53 -1.776813 3 C s 151 -1.155016 7 C px
178 1.152697 8 C pz 118 -1.097449 6 C px
20 -1.047910 2 C s 78 -1.046667 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791940D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006246 3 C s 267 -1.916666 13 N s
354 -1.916954 16 N s 20 -1.427116 2 C s
78 -1.426197 4 C s 117 1.421834 6 C s
175 1.422332 8 C s 52 -0.960824 3 C pz
441 -0.954973 19 N s 146 0.853555 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797481D+00
MO Center= 5.6D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058658 13 N s 354 -2.055257 16 N s
81 -1.511814 4 C pz 50 -1.435403 3 C px
21 -1.279749 2 C px 120 -1.199054 6 C pz
176 -0.974514 8 C px 52 -0.888722 3 C pz
23 0.819436 2 C pz 263 0.815602 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807224D+00
MO Center= -1.5D+00, 6.0D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801179 7 C s 117 -2.031160 6 C s
175 -2.037508 8 C s 441 1.805509 19 N s
208 -1.295772 9 C s 176 1.175796 8 C px
149 1.154408 7 C pz 120 -0.982148 6 C pz
52 -0.942037 3 C pz 65 0.834991 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810543D+00
MO Center= 8.7D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.288956 6 C px 354 1.148387 16 N s
267 -1.135725 13 N s 178 1.030674 8 C pz
205 0.903823 9 C px 331 0.854838 15 O dxz
176 0.809338 8 C px 147 0.741717 7 C px
21 -0.693318 2 C px 350 0.652638 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833344D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563895 9 C s 204 3.780381 9 C s
150 -1.991124 7 C s 53 -1.875513 3 C s
78 1.402521 4 C s 20 1.384864 2 C s
149 1.349803 7 C pz 267 -1.211666 13 N s
354 -1.207733 16 N s 120 -1.128323 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837526D+00
MO Center= -1.5D+00, -1.8D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.782455 2 C s 78 -3.778660 4 C s
50 -2.324744 3 C px 438 1.916987 19 N px
117 1.615647 6 C s 175 -1.609566 8 C s
52 -1.436090 3 C pz 120 1.439907 6 C pz
466 -1.343378 20 O s 495 1.342678 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890210D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.396167 21 O dxy 478 1.339300 20 O dyz
510 -1.010700 21 O dxy 484 -0.962663 20 O dyz
452 -0.706781 19 N dxy 475 0.439239 20 O dxy
455 -0.435944 19 N dyz 481 -0.336195 20 O dxy
78 0.243246 4 C s 64 0.229003 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919249D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333969 3 C s 204 1.163501 9 C s
133 0.924760 6 C dxz 162 0.834586 7 C dxz
208 0.821423 9 C s 146 -0.662820 7 C s
331 0.663197 15 O dxz 418 0.572849 18 O dxz
330 -0.568949 15 O dxy 420 0.554386 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922921D+00
MO Center= 6.4D-01, 8.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135554 6 C s 175 -1.137261 8 C s
81 0.912646 4 C pz 50 0.888376 3 C px
21 0.800570 2 C px 331 0.566708 15 O dxz
301 0.559253 14 O dxy 52 0.550631 3 C pz
387 0.530393 17 O dxx 147 0.490556 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927503D+00
MO Center= -1.8D+00, 3.2D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.354411 21 O dxy 478 -1.053807 20 O dyz
475 -0.930141 20 O dxy 510 -0.929898 21 O dxy
484 0.723350 20 O dyz 481 0.640998 20 O dxy
439 0.543550 19 N py 507 0.362399 21 O dyz
455 0.318173 19 N dyz 55 0.309570 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.2D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473340 7 C s 178 1.543534 8 C pz
118 -1.474282 6 C px 78 -1.294472 4 C s
20 -1.287508 2 C s 266 -0.703019 13 N pz
351 0.579451 16 N px 208 0.549500 9 C s
52 -0.510695 3 C pz 120 0.511968 6 C pz
Vector 464 Occ=0.000000D+00 E= 6.954732D+00
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.560647 8 C pz 20 2.433795 2 C s
78 -2.428788 4 C s 147 -2.289218 7 C px
118 -2.186824 6 C px 149 -1.416506 7 C pz
120 1.341597 6 C pz 81 0.807405 4 C pz
23 -0.738282 2 C pz 266 0.642188 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010158D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.232656 21 O dxz 438 1.033882 19 N px
511 -0.875220 21 O dxz 50 -0.792971 3 C px
476 -0.787011 20 O dxz 466 -0.644428 20 O s
495 0.644571 21 O s 440 0.639656 19 N pz
20 0.583733 2 C s 78 -0.578838 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021752D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.340037 2 C s 78 -2.332758 4 C s
178 -2.196866 8 C pz 147 -1.819450 7 C px
118 -1.663460 6 C px 120 1.575294 6 C pz
149 -1.127240 7 C pz 23 -1.032436 2 C pz
81 0.905811 4 C pz 79 -0.696554 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800594 7 C s 78 -2.146465 4 C s
20 -2.135096 2 C s 178 1.996529 8 C pz
118 -1.782859 6 C px 120 0.929998 6 C pz
23 0.872071 2 C pz 49 0.780802 3 C s
204 -0.782606 9 C s 52 -0.730367 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122762D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659915 7 C s 264 1.244442 13 N px
263 -1.076012 13 N s 350 -1.077813 16 N s
353 -1.046841 16 N pz 176 0.992441 8 C px
118 -0.949262 6 C px 389 -0.692309 17 O dxz
351 -0.686605 16 N px 149 0.681948 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842246 13 N s 350 1.842550 16 N s
120 1.807027 6 C pz 176 1.528671 8 C px
264 1.504162 13 N px 147 -1.399971 7 C px
20 1.382363 2 C s 78 -1.379523 4 C s
353 1.239153 16 N pz 178 -0.983916 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180838D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649205 19 N s 52 -2.997768 3 C pz
146 2.676007 7 C s 440 -2.297787 19 N pz
20 -2.121987 2 C s 78 -2.124072 4 C s
50 1.853874 3 C px 441 1.749924 19 N s
118 -1.710712 6 C px 178 1.518895 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358995D+00
MO Center= 1.0D-01, -3.8D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.089467 15 O s 408 3.092109 18 O s
208 -2.761872 9 C s 466 1.787172 20 O s
495 1.784715 21 O s 441 1.695100 19 N s
153 -1.668457 7 C pz 53 1.430116 3 C s
437 -1.371524 19 N s 353 1.339957 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363245D+00
MO Center= 9.2D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.368713 15 O s 408 -3.319755 18 O s
292 -2.248711 14 O s 379 2.123902 17 O s
266 1.814819 13 N pz 265 1.658967 13 N py
352 -1.649978 16 N py 353 -1.286164 16 N pz
351 1.238603 16 N px 411 -1.206080 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363994D+00
MO Center= -1.3D-01, 3.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.292367 17 O s 292 3.211772 14 O s
208 -2.229087 9 C s 146 -1.812836 7 C s
495 1.615475 21 O s 466 1.605802 20 O s
351 1.569511 16 N px 267 1.417615 13 N s
153 -1.406366 7 C pz 266 -1.408390 13 N pz
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.436702 19 N s 466 2.138136 20 O s
495 2.145440 21 O s 208 -1.919908 9 C s
321 -1.791538 15 O s 408 -1.799473 18 O s
146 1.700601 7 C s 153 -1.637783 7 C pz
52 -1.615905 3 C pz 292 -1.621387 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392353D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.066736 14 O s 379 -3.068740 17 O s
267 2.676229 13 N s 354 -2.678176 16 N s
264 -1.878383 13 N px 120 -1.834710 6 C pz
176 -1.773558 8 C px 117 1.650385 6 C s
175 -1.648730 8 C s 20 -1.637561 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428362D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.280227 20 O s 495 -5.275723 21 O s
438 -4.713467 19 N px 50 4.395052 3 C px
20 -3.600424 2 C s 78 3.597265 4 C s
440 -2.918824 19 N pz 52 2.716868 3 C pz
21 2.077744 2 C px 496 -2.085086 21 O px
Vector 477 Occ=0.000000D+00 E= 8.541999D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.622163 2 C s 74 3.621308 4 C s
49 3.473128 3 C s 142 3.085160 7 C s
267 -2.873271 13 N s 354 -2.873176 16 N s
117 2.703844 6 C s 175 2.703910 8 C s
45 2.618866 3 C s 208 -2.281720 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651964D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336239 7 C s 49 -3.440527 3 C s
45 -3.136031 3 C s 441 2.706343 19 N s
146 2.632157 7 C s 16 -2.130539 2 C s
74 -2.129298 4 C s 113 2.103962 6 C s
171 2.101036 8 C s 157 -2.053126 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662539D+00
MO Center= -9.7D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.400821 2 C s 74 -3.402856 4 C s
267 -3.265348 13 N s 354 3.265367 16 N s
113 -3.227407 6 C s 171 3.228430 8 C s
117 -3.207587 6 C s 175 3.208749 8 C s
180 2.467945 8 C px 20 2.179286 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819748D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228252 9 C s 204 8.771551 9 C s
200 5.884066 9 C s 150 -5.490685 7 C s
53 -4.924348 3 C s 153 3.641171 7 C pz
212 -3.088040 9 C dxx 215 -3.099397 9 C dyy
217 -3.078889 9 C dzz 218 -2.780938 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876951D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773398 3 C s 146 6.508962 7 C s
117 -3.758951 6 C s 175 -3.723990 8 C s
45 3.445590 3 C s 441 -2.942747 19 N s
204 -2.922495 9 C s 142 2.688178 7 C s
20 -2.506431 2 C s 78 -2.470979 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882827D+00
MO Center= -9.8D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.076640 2 C s 78 -5.093586 4 C s
175 -5.045442 8 C s 117 5.016823 6 C s
16 2.861804 2 C s 74 -2.871933 4 C s
113 2.833947 6 C s 171 -2.845694 8 C s
92 1.732830 4 C dxx 189 1.705201 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011686D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583836 3 C s 146 7.447461 7 C s
20 7.353506 2 C s 78 7.354345 4 C s
117 -7.293814 6 C s 175 -7.293124 8 C s
204 -2.264614 9 C s 16 2.161464 2 C s
74 2.161378 4 C s 45 -2.071634 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.190898 19 N s 433 5.562943 19 N s
208 -3.586897 9 C s 350 -2.847354 16 N s
263 -2.831780 13 N s 346 -2.748529 16 N s
259 -2.733830 13 N s 448 -2.676873 19 N dyy
445 -2.653236 19 N dxx 450 -2.665608 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.173056 13 N s 350 -5.166549 16 N s
259 4.780499 13 N s 346 -4.774542 16 N s
271 -2.293701 13 N dxx 274 -2.291406 13 N dyy
276 -2.280122 13 N dzz 358 2.282491 16 N dxx
361 2.287941 16 N dyy 363 2.286243 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.6D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.316739 19 N s 263 4.206138 13 N s
350 4.202977 16 N s 259 3.955060 13 N s
346 3.952331 16 N s 433 3.818707 19 N s
271 -1.886923 13 N dxx 274 -1.889131 13 N dyy
276 -1.881256 13 N dzz 358 -1.881858 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.619150 13 N s 354 -4.641534 16 N s
288 3.994886 14 O s 375 -4.010413 17 O s
292 3.824994 14 O s 379 -3.839587 17 O s
317 3.549666 15 O s 404 -3.561279 18 O s
321 3.266749 15 O s 408 -3.278168 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702649 13 N s 354 4.681460 16 N s
288 4.009589 14 O s 375 3.992554 17 O s
292 3.779999 14 O s 379 3.763514 17 O s
317 3.528731 15 O s 404 3.513855 18 O s
321 3.338370 15 O s 408 3.324516 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779418D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318290 19 N s 462 5.317952 20 O s
491 5.316027 21 O s 466 5.129653 20 O s
495 5.127583 21 O s 470 -4.543133 20 O s
499 -4.544393 21 O s 208 3.476282 9 C s
153 2.992414 7 C pz 56 -2.924580 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.783810 15 O s 412 -4.783118 18 O s
296 4.445461 14 O s 383 4.444707 17 O s
321 4.390884 15 O s 408 4.391164 18 O s
317 3.912788 15 O s 404 3.912779 18 O s
292 -3.891350 14 O s 379 -3.891945 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.596858 15 O s 412 -5.599092 18 O s
296 -5.072826 14 O s 383 5.074734 17 O s
321 -4.441233 15 O s 408 4.443112 18 O s
292 3.906889 14 O s 317 -3.898083 15 O s
379 -3.908660 17 O s 404 3.899856 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798556D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873102 20 O s 499 -7.874130 21 O s
466 -6.163764 20 O s 495 6.163868 21 O s
442 -5.521384 19 N px 462 -5.185629 20 O s
491 5.185703 21 O s 444 -3.416623 19 N pz
474 2.348150 20 O dxx 477 2.349855 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165921 6 C s 175 6.164777 8 C s
49 5.129405 3 C s 16 3.733276 2 C s
74 3.732333 4 C s 142 3.253813 7 C s
267 -3.132015 13 N s 354 -3.132561 16 N s
194 -2.531732 8 C dzz 131 -2.177158 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092700 9 C s 208 7.930538 9 C s
146 -7.684630 7 C s 200 4.140542 9 C s
196 -3.898198 9 C s 150 -3.851603 7 C s
53 -3.632036 3 C s 49 -3.386120 3 C s
218 -3.025514 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193823 2 C s 78 -5.192633 4 C s
117 3.872472 6 C s 175 -3.875426 8 C s
16 3.618804 2 C s 74 -3.619669 4 C s
12 -2.992754 2 C s 70 2.993449 4 C s
92 2.527990 4 C dxx 39 -2.468866 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737153 9 C s 142 4.322754 7 C s
49 3.992353 3 C s 150 -4.003229 7 C s
20 -3.621533 2 C s 78 -3.621547 4 C s
146 3.443269 7 C s 200 3.430284 9 C s
204 3.181055 9 C s 53 -3.090111 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631055D+01
MO Center= 1.1D-01, 7.7D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.497215 6 C s 175 -5.309821 8 C s
113 4.079860 6 C s 171 -3.860269 8 C s
354 -3.715139 16 N s 267 3.518714 13 N s
109 -3.088787 6 C s 167 2.934381 8 C s
16 -2.605894 2 C s 136 -2.599692 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631214D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.858593 3 C s 45 4.889237 3 C s
441 -4.398079 19 N s 41 -3.844598 3 C s
68 -2.963463 3 C dzz 142 -2.786260 7 C s
63 -2.750123 3 C dxx 66 -2.530099 3 C dyy
60 -2.451368 3 C dyy 78 -2.345286 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196175 6 C s 175 5.193638 8 C s
146 -4.688605 7 C s 20 -3.964327 2 C s
78 -3.965629 4 C s 208 -3.462528 9 C s
16 -3.359021 2 C s 74 -3.357485 4 C s
113 3.240231 6 C s 171 3.238877 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098735D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205569 19 N s 433 4.610725 19 N s
208 -4.325197 9 C s 429 -3.824432 19 N s
263 -2.877419 13 N s 350 -2.880393 16 N s
454 -2.395620 19 N dyy 456 -2.375573 19 N dzz
153 -2.297838 7 C pz 451 -2.309245 19 N dxx
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889760 13 N s 350 -5.887363 16 N s
259 3.852284 13 N s 346 -3.850856 16 N s
255 -3.191278 13 N s 342 3.190052 16 N s
277 -2.030221 13 N dxx 369 2.023837 16 N dzz
364 1.953303 16 N dxx 282 -1.940481 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124379D+01
MO Center= -3.6D-03, -1.3D-02, 4.2D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048668 13 N s 350 5.049176 16 N s
437 4.768491 19 N s 259 3.321159 13 N s
346 3.321722 16 N s 433 2.893945 19 N s
255 -2.716930 13 N s 342 -2.717309 16 N s
429 -2.394672 19 N s 49 -1.909080 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741964D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.104152 13 N s 354 -5.128363 16 N s
292 3.944705 14 O s 379 -3.958904 17 O s
296 -3.598552 14 O s 383 3.611224 17 O s
321 3.172879 15 O s 408 -3.183326 18 O s
288 2.804008 14 O s 375 -2.814269 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748157D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296683 13 N s 354 5.275062 16 N s
292 3.927202 14 O s 379 3.911124 17 O s
321 3.241744 15 O s 408 3.229627 18 O s
296 -3.205006 14 O s 383 -3.189668 17 O s
325 -2.900276 15 O s 412 -2.890721 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763992D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318863 19 N s 466 5.207567 20 O s
495 5.205273 21 O s 470 -4.956908 20 O s
499 -4.957632 21 O s 208 4.159468 9 C s
462 3.672424 20 O s 491 3.670987 21 O s
153 3.513002 7 C pz 56 -3.289801 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821371D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481978 15 O s 412 5.483368 18 O s
296 -4.907970 14 O s 383 -4.909752 17 O s
321 -4.680076 15 O s 408 -4.682064 18 O s
292 3.936379 14 O s 379 3.939322 17 O s
270 2.872363 13 N pz 317 -2.782299 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349345 15 O s 412 -6.354928 18 O s
296 -5.612318 14 O s 383 5.616756 17 O s
321 -4.671417 15 O s 408 4.675600 18 O s
292 3.941543 14 O s 379 -3.944991 17 O s
270 3.611621 13 N pz 356 -3.307090 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834849D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.824856 20 O s 499 -8.825368 21 O s
466 -6.344664 20 O s 495 6.344116 21 O s
442 -6.260161 19 N px 444 -3.873943 19 N pz
462 -3.555547 20 O s 491 3.555108 21 O s
458 3.093615 20 O s 487 -3.093283 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445361920222 192.860328196293 93.644246078818
192.860328196293 6484.648319133667 -65.761471162242
93.644246078818 -65.761471162242 3318.019522121125
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 0.341946 0.174242 0.174242 -0.006538
1 0 1 0 0.040438 0.018209 0.018209 0.004020
1 0 0 1 -0.549034 -0.273671 -0.273671 -0.001692
2 2 0 0 -80.800930 -852.809047 -852.809047 1624.817164
2 1 1 0 2.071076 49.353876 49.353876 -96.636675
2 1 0 1 -2.555094 31.417305 31.417305 -65.389705
2 0 2 0 -66.872853 -67.309709 -67.309709 67.746565
2 0 1 1 -2.058130 -16.964745 -16.964745 31.871360
2 0 0 2 -78.523059 -888.001151 -888.001151 1697.479244
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000030 -0.000022 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000006 -0.000030
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000002 0.000030
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000014 0.000008 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000004 0.000009 -0.000019
8 C 2.395912 -0.092536 0.353624 -0.000023 0.000012 0.000030
9 C 2.761447 0.114379 -4.454164 0.000000 0.000008 0.000004
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000004 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000003 0.000003 0.000001
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000009 0.000011
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000011 -0.000013
15 O 6.292949 -1.665235 -0.848710 -0.000007 0.000006 0.000000
16 N -2.858689 0.144443 -4.365695 -0.000038 0.000012 -0.000015
17 O -4.704337 1.529497 -4.425283 0.000038 -0.000026 0.000010
18 O -2.156375 -1.239890 -6.075298 -0.000007 0.000002 -0.000006
19 N -3.009518 0.070972 4.870263 0.000049 -0.000001 0.000070
20 O -1.819036 -0.016522 6.846529 -0.000011 -0.000007 -0.000034
21 O -5.309016 0.170668 4.686976 -0.000037 0.000011 -0.000028
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.02 | 30.77 |
----------------------------------------
| WALL | 0.03 | 33.75 |
----------------------------------------
no constraints, skipping 0.000000000000000E+000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -885.34195885 -2.4D-07 0.00005 0.00001 0.00027 0.00123 482.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00000
2 Stretch 2 3 1.38163 0.00002
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00001
5 Stretch 3 19 1.47759 0.00001
6 Stretch 4 5 1.07797 0.00002
7 Stretch 4 6 1.38435 0.00002
8 Stretch 6 7 1.40331 0.00001
9 Stretch 6 16 1.48117 0.00001
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50375 0.00000
12 Stretch 8 13 1.48118 0.00001
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00000
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00002
17 Stretch 13 15 1.22196 -0.00001
18 Stretch 16 17 1.22151 -0.00005
19 Stretch 16 18 1.22197 0.00000
20 Stretch 19 20 1.22176 -0.00003
21 Stretch 19 21 1.22184 0.00004
22 Bend 1 2 3 120.89320 0.00000
23 Bend 1 2 8 120.93573 -0.00000
24 Bend 2 3 4 121.39578 0.00001
25 Bend 2 3 19 119.30271 0.00000
26 Bend 2 8 7 124.06501 0.00001
27 Bend 2 8 13 115.39905 -0.00000
28 Bend 3 2 8 118.17102 0.00000
29 Bend 3 4 5 120.89206 0.00000
30 Bend 3 4 6 118.17052 -0.00000
31 Bend 3 19 20 117.17004 0.00000
32 Bend 3 19 21 117.16076 -0.00002
33 Bend 4 3 19 119.29962 -0.00001
34 Bend 4 6 7 124.06431 -0.00000
35 Bend 4 6 16 115.39819 -0.00001
36 Bend 5 4 6 120.93739 0.00000
37 Bend 6 7 8 114.11342 -0.00001
38 Bend 6 7 9 122.89015 0.00001
39 Bend 6 16 17 116.91187 -0.00001
40 Bend 6 16 18 117.35307 0.00001
41 Bend 7 6 16 120.53624 0.00001
42 Bend 7 8 13 120.53463 -0.00000
43 Bend 7 9 10 110.44718 0.00000
44 Bend 7 9 11 111.00348 0.00000
45 Bend 7 9 12 110.99923 -0.00000
46 Bend 8 7 9 122.88414 -0.00001
47 Bend 8 13 14 116.91350 -0.00001
48 Bend 8 13 15 117.35032 0.00000
49 Bend 10 9 11 107.57509 -0.00000
50 Bend 10 9 12 107.57163 -0.00000
51 Bend 11 9 12 109.11811 -0.00000
52 Bend 14 13 15 125.71763 0.00001
53 Bend 17 16 18 125.71652 -0.00000
54 Bend 20 19 21 125.66920 0.00001
55 Torsion 1 2 3 4 178.46170 -0.00000
56 Torsion 1 2 3 19 -1.03429 -0.00000
57 Torsion 1 2 8 7 -178.82311 0.00000
58 Torsion 1 2 8 13 1.59075 0.00001
59 Torsion 2 3 4 5 -178.48078 -0.00000
60 Torsion 2 3 4 6 1.45998 -0.00000
61 Torsion 2 3 19 20 -0.40401 -0.00000
62 Torsion 2 3 19 21 179.60288 -0.00001
63 Torsion 2 8 7 6 -0.70598 -0.00000
64 Torsion 2 8 7 9 175.54005 -0.00000
65 Torsion 2 8 13 14 -39.81815 0.00000
66 Torsion 2 8 13 15 138.70596 0.00000
67 Torsion 3 2 8 7 1.09323 -0.00000
68 Torsion 3 2 8 13 -178.49292 0.00000
69 Torsion 3 4 6 7 -1.10452 0.00000
70 Torsion 3 4 6 16 178.48673 -0.00000
71 Torsion 4 3 2 8 -1.45467 0.00000
72 Torsion 4 3 19 20 -179.91068 -0.00000
73 Torsion 4 3 19 21 0.09621 -0.00001
74 Torsion 4 6 7 8 0.71176 0.00000
75 Torsion 4 6 7 9 -175.53401 0.00000
76 Torsion 4 6 16 17 39.83528 -0.00000
77 Torsion 4 6 16 18 -138.68900 0.00000
78 Torsion 5 4 3 19 1.01522 -0.00000
79 Torsion 5 4 6 7 178.83621 0.00000
80 Torsion 5 4 6 16 -1.57254 0.00000
81 Torsion 6 4 3 19 -179.04402 -0.00000
82 Torsion 6 7 8 13 178.85997 -0.00000
83 Torsion 6 7 9 10 -92.06731 -0.00000
84 Torsion 6 7 9 11 27.16412 0.00000
85 Torsion 6 7 9 12 148.70830 0.00000
86 Torsion 7 6 16 17 -140.55786 -0.00000
87 Torsion 7 6 16 18 40.91786 0.00000
88 Torsion 7 8 13 14 140.57989 0.00000
89 Torsion 7 8 13 15 -40.89600 0.00000
90 Torsion 8 2 3 19 179.04934 0.00000
91 Torsion 8 7 6 16 -178.85953 0.00000
92 Torsion 8 7 9 10 92.01365 -0.00000
93 Torsion 8 7 9 11 -148.75492 0.00000
94 Torsion 8 7 9 12 -27.21073 -0.00000
95 Torsion 9 7 6 16 4.89469 0.00000
96 Torsion 9 7 8 13 -4.89400 -0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -885.34195885 -2.4D-07 0.00005 0.00001 0.00027 0.00123 482.9
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00000
2 Stretch 2 3 1.38163 0.00002
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00001
5 Stretch 3 19 1.47759 0.00001
6 Stretch 4 5 1.07797 0.00002
7 Stretch 4 6 1.38435 0.00002
8 Stretch 6 7 1.40331 0.00001
9 Stretch 6 16 1.48117 0.00001
10 Stretch 7 8 1.40336 0.00001
11 Stretch 7 9 1.50375 0.00000
12 Stretch 8 13 1.48118 0.00001
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00000
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00002
17 Stretch 13 15 1.22196 -0.00001
18 Stretch 16 17 1.22151 -0.00005
19 Stretch 16 18 1.22197 0.00000
20 Stretch 19 20 1.22176 -0.00003
21 Stretch 19 21 1.22184 0.00004
22 Bend 1 2 3 120.89320 0.00000
23 Bend 1 2 8 120.93573 -0.00000
24 Bend 2 3 4 121.39578 0.00001
25 Bend 2 3 19 119.30271 0.00000
26 Bend 2 8 7 124.06501 0.00001
27 Bend 2 8 13 115.39905 -0.00000
28 Bend 3 2 8 118.17102 0.00000
29 Bend 3 4 5 120.89206 0.00000
30 Bend 3 4 6 118.17052 -0.00000
31 Bend 3 19 20 117.17004 0.00000
32 Bend 3 19 21 117.16076 -0.00002
33 Bend 4 3 19 119.29962 -0.00001
34 Bend 4 6 7 124.06431 -0.00000
35 Bend 4 6 16 115.39819 -0.00001
36 Bend 5 4 6 120.93739 0.00000
37 Bend 6 7 8 114.11342 -0.00001
38 Bend 6 7 9 122.89015 0.00001
39 Bend 6 16 17 116.91187 -0.00001
40 Bend 6 16 18 117.35307 0.00001
41 Bend 7 6 16 120.53624 0.00001
42 Bend 7 8 13 120.53463 -0.00000
43 Bend 7 9 10 110.44718 0.00000
44 Bend 7 9 11 111.00348 0.00000
45 Bend 7 9 12 110.99923 -0.00000
46 Bend 8 7 9 122.88414 -0.00001
47 Bend 8 13 14 116.91350 -0.00001
48 Bend 8 13 15 117.35032 0.00000
49 Bend 10 9 11 107.57509 -0.00000
50 Bend 10 9 12 107.57163 -0.00000
51 Bend 11 9 12 109.11811 -0.00000
52 Bend 14 13 15 125.71763 0.00001
53 Bend 17 16 18 125.71652 -0.00000
54 Bend 20 19 21 125.66920 0.00001
55 Torsion 1 2 3 4 178.46170 -0.00000
56 Torsion 1 2 3 19 -1.03429 -0.00000
57 Torsion 1 2 8 7 -178.82311 0.00000
58 Torsion 1 2 8 13 1.59075 0.00001
59 Torsion 2 3 4 5 -178.48078 -0.00000
60 Torsion 2 3 4 6 1.45998 -0.00000
61 Torsion 2 3 19 20 -0.40401 -0.00000
62 Torsion 2 3 19 21 179.60288 -0.00001
63 Torsion 2 8 7 6 -0.70598 -0.00000
64 Torsion 2 8 7 9 175.54005 -0.00000
65 Torsion 2 8 13 14 -39.81815 0.00000
66 Torsion 2 8 13 15 138.70596 0.00000
67 Torsion 3 2 8 7 1.09323 -0.00000
68 Torsion 3 2 8 13 -178.49292 0.00000
69 Torsion 3 4 6 7 -1.10452 0.00000
70 Torsion 3 4 6 16 178.48673 -0.00000
71 Torsion 4 3 2 8 -1.45467 0.00000
72 Torsion 4 3 19 20 -179.91068 -0.00000
73 Torsion 4 3 19 21 0.09621 -0.00001
74 Torsion 4 6 7 8 0.71176 0.00000
75 Torsion 4 6 7 9 -175.53401 0.00000
76 Torsion 4 6 16 17 39.83528 -0.00000
77 Torsion 4 6 16 18 -138.68900 0.00000
78 Torsion 5 4 3 19 1.01522 -0.00000
79 Torsion 5 4 6 7 178.83621 0.00000
80 Torsion 5 4 6 16 -1.57254 0.00000
81 Torsion 6 4 3 19 -179.04402 -0.00000
82 Torsion 6 7 8 13 178.85997 -0.00000
83 Torsion 6 7 9 10 -92.06731 -0.00000
84 Torsion 6 7 9 11 27.16412 0.00000
85 Torsion 6 7 9 12 148.70830 0.00000
86 Torsion 7 6 16 17 -140.55786 -0.00000
87 Torsion 7 6 16 18 40.91786 0.00000
88 Torsion 7 8 13 14 140.57989 0.00000
89 Torsion 7 8 13 15 -40.89600 0.00000
90 Torsion 8 2 3 19 179.04934 0.00000
91 Torsion 8 7 6 16 -178.85953 0.00000
92 Torsion 8 7 9 10 92.01365 -0.00000
93 Torsion 8 7 9 11 -148.75492 0.00000
94 Torsion 8 7 9 12 -27.21073 -0.00000
95 Torsion 9 7 6 16 4.89469 0.00000
96 Torsion 9 7 8 13 -4.89400 -0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.07768056 -0.03786570 2.32630829
2 C 6.0000 0.56397853 -0.02162681 1.37877637
3 C 6.0000 -0.81549908 0.02884258 1.32050095
4 C 6.0000 -1.48337491 0.08170028 0.11223346
5 H 1.0000 -2.55887861 0.14535858 0.07666601
6 C 6.0000 -0.73334226 0.05191730 -1.05094414
7 C 6.0000 0.66843260 -0.00645846 -1.08105153
8 C 6.0000 1.26786231 -0.04896779 0.18712979
9 C 6.0000 1.46129491 0.06052659 -2.35704240
10 H 1.0000 1.64913675 -0.94121830 -2.74135830
11 H 1.0000 0.92134839 0.60920996 -3.12222086
12 H 1.0000 2.42392993 0.53418649 -2.19241723
13 N 7.0000 2.74030555 -0.13795949 0.32090914
14 O 8.0000 3.25524041 0.51945767 1.21240701
15 O 8.0000 3.33008552 -0.88120429 -0.44911813
16 N 7.0000 -1.51275311 0.07643615 -2.31022654
17 O 8.0000 -2.48942798 0.80937495 -2.34175912
18 O 8.0000 -1.14110463 -0.65612146 -3.21490939
19 N 7.0000 -1.59256866 0.03755695 2.57723235
20 O 8.0000 -0.96259260 -0.00874313 3.62302720
21 O 8.0000 -2.80941023 0.09031361 2.48024084
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1100.6350963466
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0065383434 0.0040200092 -0.0016915161
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07795 -0.00002
2 Stretch 2 3 1.38163 -0.00003
3 Stretch 2 8 1.38428 -0.00002
4 Stretch 3 4 1.38158 -0.00003
5 Stretch 3 19 1.47759 -0.00005
6 Stretch 4 5 1.07797 -0.00001
7 Stretch 4 6 1.38435 -0.00003
8 Stretch 6 7 1.40331 -0.00000
9 Stretch 6 16 1.48117 -0.00005
10 Stretch 7 8 1.40336 -0.00001
11 Stretch 7 9 1.50375 -0.00002
12 Stretch 8 13 1.48118 -0.00005
13 Stretch 9 10 1.08925 0.00000
14 Stretch 9 11 1.08540 -0.00001
15 Stretch 9 12 1.08541 0.00000
16 Stretch 13 14 1.22153 -0.00003
17 Stretch 13 15 1.22196 0.00001
18 Stretch 16 17 1.22151 -0.00006
19 Stretch 16 18 1.22197 0.00001
20 Stretch 19 20 1.22176 0.00005
21 Stretch 19 21 1.22184 -0.00005
22 Bend 1 2 3 120.89320 -0.00050
23 Bend 1 2 8 120.93573 0.00068
24 Bend 2 3 4 121.39578 -0.00072
25 Bend 2 3 19 119.30271 0.00414
26 Bend 2 8 7 124.06501 0.00052
27 Bend 2 8 13 115.39905 -0.00257
28 Bend 3 2 8 118.17102 -0.00017
29 Bend 3 4 5 120.89206 -0.00397
30 Bend 3 4 6 118.17052 0.00281
31 Bend 3 19 20 117.17004 0.01648
32 Bend 3 19 21 117.16076 -0.02188
33 Bend 4 3 19 119.29962 -0.00343
34 Bend 4 6 7 124.06431 -0.00232
35 Bend 4 6 16 115.39819 -0.00602
36 Bend 5 4 6 120.93739 0.00116
37 Bend 6 7 8 114.11342 -0.00015
38 Bend 6 7 9 122.89015 0.00343
39 Bend 6 16 17 116.91187 -0.00643
40 Bend 6 16 18 117.35307 0.00610
41 Bend 7 6 16 120.53624 0.00835
42 Bend 7 8 13 120.53463 0.00206
43 Bend 7 9 10 110.44718 -0.00248
44 Bend 7 9 11 111.00348 -0.00122
45 Bend 7 9 12 110.99923 -0.00236
46 Bend 8 7 9 122.88414 -0.00332
47 Bend 8 13 14 116.91350 -0.00482
48 Bend 8 13 15 117.35032 0.00213
49 Bend 10 9 11 107.57509 0.00169
50 Bend 10 9 12 107.57163 0.00262
51 Bend 11 9 12 109.11811 0.00203
52 Bend 14 13 15 125.71763 0.00265
53 Bend 17 16 18 125.71652 0.00031
54 Bend 20 19 21 125.66920 0.00540
55 Torsion 1 2 3 4 178.46170 0.00126
56 Torsion 1 2 3 19 -1.03429 0.00238
57 Torsion 1 2 8 7 -178.82311 -0.00430
58 Torsion 1 2 8 13 1.59075 -0.00594
59 Torsion 2 3 4 5 -178.48078 0.00540
60 Torsion 2 3 4 6 1.45998 0.00327
61 Torsion 2 3 19 20 -0.40401 0.00561
62 Torsion 2 3 19 21 179.60288 0.00320
63 Torsion 2 8 7 6 -0.70598 0.00257
64 Torsion 2 8 7 9 175.54005 0.00203
65 Torsion 2 8 13 14 -39.81815 0.00229
66 Torsion 2 8 13 15 138.70596 0.00078
67 Torsion 3 2 8 7 1.09323 0.00003
68 Torsion 3 2 8 13 -178.49292 -0.00161
69 Torsion 3 4 6 7 -1.10452 -0.00037
70 Torsion 3 4 6 16 178.48673 0.00102
71 Torsion 4 3 2 8 -1.45467 -0.00306
72 Torsion 4 3 19 20 -179.91068 0.00669
73 Torsion 4 3 19 21 0.09621 0.00428
74 Torsion 4 6 7 8 0.71176 -0.00242
75 Torsion 4 6 7 9 -175.53401 -0.00159
76 Torsion 4 6 16 17 39.83528 -0.00167
77 Torsion 4 6 16 18 -138.68900 -0.00089
78 Torsion 5 4 3 19 1.01522 0.00431
79 Torsion 5 4 6 7 178.83621 -0.00251
80 Torsion 5 4 6 16 -1.57254 -0.00111
81 Torsion 6 4 3 19 -179.04402 0.00218
82 Torsion 6 7 8 13 178.85997 0.00427
83 Torsion 6 7 9 10 -92.06731 0.00039
84 Torsion 6 7 9 11 27.16412 0.00011
85 Torsion 6 7 9 12 148.70830 0.00024
86 Torsion 7 6 16 17 -140.55786 -0.00038
87 Torsion 7 6 16 18 40.91786 0.00041
88 Torsion 7 8 13 14 140.57989 0.00072
89 Torsion 7 8 13 15 -40.89600 -0.00078
90 Torsion 8 2 3 19 179.04934 -0.00194
91 Torsion 8 7 6 16 -178.85953 -0.00382
92 Torsion 8 7 9 10 92.01365 0.00114
93 Torsion 8 7 9 11 -148.75492 0.00086
94 Torsion 8 7 9 12 -27.21073 0.00099
95 Torsion 9 7 6 16 4.89469 -0.00299
96 Torsion 9 7 8 13 -4.89400 0.00373
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.03702 | 1.07795
3 C | 2 C | 2.61090 | 1.38163
4 C | 3 C | 2.61081 | 1.38158
5 H | 4 C | 2.03707 | 1.07797
6 C | 4 C | 2.61604 | 1.38435
7 C | 6 C | 2.65188 | 1.40331
8 C | 2 C | 2.61590 | 1.38428
8 C | 7 C | 2.65196 | 1.40336
9 C | 7 C | 2.84168 | 1.50375
10 H | 9 C | 2.05839 | 1.08925
11 H | 9 C | 2.05111 | 1.08540
12 H | 9 C | 2.05113 | 1.08541
13 N | 8 C | 2.79903 | 1.48118
14 O | 13 N | 2.30835 | 1.22153
15 O | 13 N | 2.30918 | 1.22196
16 N | 6 C | 2.79901 | 1.48117
17 O | 16 N | 2.30832 | 1.22151
18 O | 16 N | 2.30919 | 1.22197
19 N | 3 C | 2.79225 | 1.47759
20 O | 19 N | 2.30879 | 1.22176
21 O | 19 N | 2.30894 | 1.22184
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.89
1 H | 2 C | 8 C | 120.94
3 C | 2 C | 8 C | 118.17
2 C | 3 C | 4 C | 121.40
2 C | 3 C | 19 N | 119.30
4 C | 3 C | 19 N | 119.30
3 C | 4 C | 5 H | 120.89
3 C | 4 C | 6 C | 118.17
5 H | 4 C | 6 C | 120.94
4 C | 6 C | 7 C | 124.06
4 C | 6 C | 16 N | 115.40
7 C | 6 C | 16 N | 120.54
6 C | 7 C | 8 C | 114.11
6 C | 7 C | 9 C | 122.89
8 C | 7 C | 9 C | 122.88
2 C | 8 C | 7 C | 124.07
2 C | 8 C | 13 N | 115.40
7 C | 8 C | 13 N | 120.53
7 C | 9 C | 10 H | 110.45
7 C | 9 C | 11 H | 111.00
7 C | 9 C | 12 H | 111.00
10 H | 9 C | 11 H | 107.58
10 H | 9 C | 12 H | 107.57
11 H | 9 C | 12 H | 109.12
8 C | 13 N | 14 O | 116.91
8 C | 13 N | 15 O | 117.35
14 O | 13 N | 15 O | 125.72
6 C | 16 N | 17 O | 116.91
6 C | 16 N | 18 O | 117.35
17 O | 16 N | 18 O | 125.72
3 C | 19 N | 20 O | 117.17
3 C | 19 N | 21 O | 117.16
20 O | 19 N | 21 O | 125.67
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Task times cpu: 462.0s wall: 481.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb 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
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 485.4
Time prior to 1st pass: 485.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247424
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -885.3419588542 -1.99D+03 1.51D-07 5.75D-09 496.4
d= 0,ls=0.0,diis 2 -885.3419588532 9.50D-10 1.15D-07 1.60D-08 507.5
Total DFT energy = -885.341958853245
One electron energy = -3391.783842091219
Coulomb energy = 1517.754587162694
Exchange-Corr. energy = -111.947800271334
Nuclear repulsion energy = 1100.635096346614
Numeric. integr. density = 116.000046389976
Total iterative time = 22.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920658D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552203 15 O s 313 0.462855 15 O s
325 -0.052262 15 O s 321 0.044050 15 O s
267 0.030728 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920657D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 5.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552201 18 O s 400 0.462854 18 O s
412 -0.052126 18 O s 408 0.044047 18 O s
354 0.030645 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920617D+01
MO Center= -2.4D+00, 8.0D-01, -2.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.547305 17 O s 371 0.458792 17 O s
283 -0.076020 14 O s 284 -0.063724 14 O s
383 -0.049239 17 O s 379 0.042644 17 O s
354 0.030713 16 N s
Vector 4 Occ=2.000000D+00 E=-1.920617D+01
MO Center= 3.1D+00, 5.2D-01, 1.1D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.547312 14 O s 284 0.458798 14 O s
370 0.076044 17 O s 371 0.063747 17 O s
296 -0.048332 14 O s 292 0.042567 14 O s
267 0.031041 13 N s
Vector 5 Occ=2.000000D+00 E=-1.920205D+01
MO Center= -1.1D+00, -2.0D-03, 3.5D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.533442 20 O s 458 0.447098 20 O s
486 -0.144618 21 O s 487 -0.121150 21 O s
470 -0.060069 20 O s 466 0.044707 20 O s
499 0.031250 21 O s 442 0.030689 19 N px
441 0.027370 19 N s
Vector 6 Occ=2.000000D+00 E=-1.920202D+01
MO Center= -2.7D+00, 8.4D-02, 2.6D+00, r^2= 3.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.533437 21 O s 487 0.447128 21 O s
457 0.144597 20 O s 458 0.121262 20 O s
499 -0.051313 21 O s 441 0.047742 19 N s
495 0.042304 21 O s
Vector 7 Occ=2.000000D+00 E=-1.459914D+01
MO Center= 2.1D+00, -1.1D-01, -5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.517930 13 N s 255 0.423772 13 N s
341 0.211040 16 N s 342 0.172653 16 N s
263 0.046624 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459914D+01
MO Center= -9.1D-01, 4.6D-02, -1.9D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.517927 16 N s 342 0.423790 16 N s
254 -0.211034 13 N s 255 -0.172698 13 N s
350 0.046604 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459736D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559276 19 N s 429 0.457630 19 N s
437 0.052371 19 N s 208 -0.025462 9 C s
Vector 10 Occ=2.000000D+00 E=-1.029921D+01
MO Center= -4.5D-01, 3.8D-02, -8.7D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.523359 6 C s 109 0.418952 6 C s
166 -0.213408 8 C s 167 -0.170786 8 C s
117 0.055513 6 C s 113 0.030324 6 C s
354 -0.028953 16 N s
Vector 11 Occ=2.000000D+00 E=-1.029920D+01
MO Center= 9.8D-01, -3.5D-02, 1.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.523258 8 C s 167 0.418919 8 C s
108 0.213162 6 C s 109 0.170705 6 C s
175 0.057054 8 C s 171 0.030305 8 C s
267 -0.029666 13 N s 208 -0.029259 9 C s
Vector 12 Occ=2.000000D+00 E=-1.029462D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565167 3 C s 41 0.452469 3 C s
49 0.072963 3 C s 441 -0.038239 19 N s
45 0.031597 3 C s
Vector 13 Occ=2.000000D+00 E=-1.028665D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565009 7 C s 138 0.452421 7 C s
142 0.042031 7 C s 146 0.030400 7 C s
Vector 14 Occ=2.000000D+00 E=-1.026530D+01
MO Center= -7.6D-01, 4.5D-02, 5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.455235 4 C s 70 0.364524 4 C s
11 -0.334897 2 C s 12 -0.268154 2 C s
74 0.031095 4 C s
Vector 15 Occ=2.000000D+00 E=-1.026528D+01
MO Center= -1.5D-01, 1.5D-02, 9.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.455196 2 C s 12 0.364527 2 C s
69 0.334844 4 C s 70 0.268158 4 C s
16 0.040884 2 C s 74 0.033124 4 C s
117 0.028307 6 C s 175 0.025839 8 C s
Vector 16 Occ=2.000000D+00 E=-1.021761D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565217 9 C s 196 0.452751 9 C s
204 0.069690 9 C s 208 0.059542 9 C s
146 -0.041659 7 C s 200 0.032939 9 C s
150 -0.028269 7 C s 53 -0.025556 3 C s
Vector 17 Occ=2.000000D+00 E=-1.278518D+00
MO Center= 6.5D-01, -4.1D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.279278 16 N s 259 0.276633 13 N s
375 0.188908 17 O s 404 0.189702 18 O s
288 0.187083 14 O s 317 0.187906 15 O s
350 0.114874 16 N s 263 0.113655 13 N s
379 0.108079 17 O s 408 0.107959 18 O s
Vector 18 Occ=2.000000D+00 E=-1.278375D+00
MO Center= 7.0D-01, -4.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.276483 13 N s 346 -0.273811 16 N s
288 0.188985 14 O s 317 0.189418 15 O s
375 -0.187194 17 O s 404 -0.187586 18 O s
263 0.126633 13 N s 350 -0.125537 16 N s
292 0.110379 14 O s 321 0.109276 15 O s
Vector 19 Occ=2.000000D+00 E=-1.274733D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.392335 19 N s 462 0.265377 20 O s
491 0.265236 21 O s 437 0.155968 19 N s
466 0.154341 20 O s 495 0.154246 21 O s
429 -0.140686 19 N s 441 0.105494 19 N s
208 -0.102521 9 C s 428 -0.093294 19 N s
Vector 20 Occ=2.000000D+00 E=-1.106170D+00
MO Center= 7.6D-01, -4.7D-02, -1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.256028 14 O s 317 -0.255700 15 O s
375 0.248860 17 O s 404 -0.248541 18 O s
321 -0.174975 15 O s 292 0.173171 14 O s
408 -0.170101 18 O s 379 0.168323 17 O s
262 0.116932 13 N pz 348 0.099670 16 N py
Vector 21 Occ=2.000000D+00 E=-1.106066D+00
MO Center= 6.2D-01, -4.1D-02, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 -0.255741 17 O s 404 0.256451 18 O s
288 0.248592 14 O s 317 -0.249283 15 O s
408 0.174356 18 O s 379 -0.172943 17 O s
321 -0.169459 15 O s 292 0.168113 14 O s
262 0.113553 13 N pz 348 -0.102519 16 N py
Vector 22 Occ=2.000000D+00 E=-1.102593D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.353680 20 O s 491 -0.353782 21 O s
466 0.261412 20 O s 495 -0.261466 21 O s
434 0.181635 19 N px 430 0.128245 19 N px
458 -0.121056 20 O s 487 0.121090 21 O s
436 0.112398 19 N pz 492 -0.087072 21 O px
Vector 23 Occ=2.000000D+00 E=-9.687663D-01
MO Center= -3.9D-02, 1.2D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.215073 6 C s 171 0.215084 8 C s
45 0.205247 3 C s 142 0.201421 7 C s
16 0.187966 2 C s 74 0.187953 4 C s
146 0.087180 7 C s 20 0.081645 2 C s
78 0.081632 4 C s 109 -0.079403 6 C s
Vector 24 Occ=2.000000D+00 E=-8.870286D-01
MO Center= -3.0D-01, 1.8D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.294886 3 C s 142 -0.217158 7 C s
441 -0.154487 19 N s 113 -0.123689 6 C s
171 -0.123638 8 C s 200 -0.116872 9 C s
16 0.116230 2 C s 74 0.116222 4 C s
436 -0.111116 19 N pz 41 -0.109723 3 C s
Vector 25 Occ=2.000000D+00 E=-8.824005D-01
MO Center= 2.2D-01, 1.2D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.258525 6 C s 171 -0.258541 8 C s
16 -0.164415 2 C s 74 0.164421 4 C s
267 0.158575 13 N s 354 -0.158543 16 N s
260 0.122154 13 N px 349 0.104379 16 N pz
288 0.102182 14 O s 375 -0.102176 17 O s
Vector 26 Occ=2.000000D+00 E=-8.027661D-01
MO Center= 5.3D-01, 3.5D-02, -8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.281537 9 C s 142 0.220829 7 C s
208 0.215602 9 C s 204 0.125901 9 C s
433 0.110557 19 N s 196 -0.106535 9 C s
153 0.104061 7 C pz 53 -0.103136 3 C s
150 -0.102431 7 C s 16 -0.094515 2 C s
Vector 27 Occ=2.000000D+00 E=-7.706218D-01
MO Center= -2.1D-01, -9.7D-04, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.189901 19 N s 259 0.167490 13 N s
346 0.167490 16 N s 462 -0.126752 20 O s
491 -0.126756 21 O s 260 -0.120651 13 N px
208 0.118899 9 C s 436 -0.117092 19 N pz
317 -0.113278 15 O s 404 -0.113272 18 O s
Vector 28 Occ=2.000000D+00 E=-7.593838D-01
MO Center= -1.0D-01, -6.6D-03, 1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.279822 2 C s 74 -0.279822 4 C s
259 -0.146349 13 N s 346 0.146313 16 N s
46 0.111445 3 C px 116 -0.108078 6 C pz
317 0.107844 15 O s 404 -0.107813 18 O s
321 0.105866 15 O s 408 -0.105834 18 O s
Vector 29 Occ=2.000000D+00 E=-7.166752D-01
MO Center= 4.9D-01, 4.0D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.303606 9 C s 142 -0.189823 7 C s
433 -0.153246 19 N s 16 0.123388 2 C s
74 0.123394 4 C s 145 -0.108007 7 C pz
196 -0.107929 9 C s 114 -0.101997 6 C px
462 0.094999 20 O s 491 0.094990 21 O s
Vector 30 Occ=2.000000D+00 E=-6.407703D-01
MO Center= 5.0D-01, 2.5D-02, -8.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.209230 13 N s 346 -0.209019 16 N s
292 -0.181583 14 O s 379 0.181440 17 O s
288 -0.173166 14 O s 375 0.173019 17 O s
113 0.168214 6 C s 171 -0.168343 8 C s
321 -0.146033 15 O s 317 -0.145171 15 O s
Vector 31 Occ=2.000000D+00 E=-6.366796D-01
MO Center= -2.2D-01, -7.2D-02, 3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 -0.197653 19 N s 45 0.186697 3 C s
208 0.175227 9 C s 466 0.152421 20 O s
495 0.152367 21 O s 321 -0.150457 15 O s
408 -0.150648 18 O s 259 0.148741 13 N s
346 0.149048 16 N s 462 0.148537 20 O s
Vector 32 Occ=2.000000D+00 E=-6.102873D-01
MO Center= -7.3D-01, 4.1D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.354185 9 C s 153 0.228055 7 C pz
466 0.190970 20 O s 495 0.190887 21 O s
53 -0.184403 3 C s 433 -0.175536 19 N s
462 0.174083 20 O s 491 0.174028 21 O s
150 -0.169615 7 C s 151 -0.141695 7 C px
Vector 33 Occ=2.000000D+00 E=-6.020256D-01
MO Center= 3.0D-01, -7.2D-02, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.121622 13 N pz 349 -0.108396 16 N pz
442 0.108275 19 N px 261 -0.107557 13 N py
348 0.106401 16 N py 174 0.105272 8 C pz
46 -0.104732 3 C px 77 0.103353 4 C pz
114 0.100691 6 C px 319 -0.098443 15 O py
Vector 34 Occ=2.000000D+00 E=-5.869680D-01
MO Center= 2.2D-01, -3.8D-03, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.256479 9 C s 150 -0.145377 7 C s
347 0.144880 16 N px 261 0.136816 13 N py
348 0.125798 16 N py 53 -0.114305 3 C s
262 -0.113711 13 N pz 320 -0.111837 15 O pz
290 0.110654 14 O py 377 0.109585 17 O py
Vector 35 Occ=2.000000D+00 E=-5.795497D-01
MO Center= -1.5D+00, 5.4D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.325101 19 N py 431 0.213001 19 N py
439 0.204963 19 N py 493 0.172836 21 O py
464 0.171296 20 O py 497 0.125947 21 O py
468 0.124916 20 O py 489 0.115885 21 O py
460 0.114822 20 O py 47 0.088295 3 C py
Vector 36 Occ=2.000000D+00 E=-5.772784D-01
MO Center= 1.3D-01, 1.2D-02, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.157347 13 N px 267 0.131878 13 N s
354 -0.131294 16 N s 349 0.129296 16 N pz
113 -0.126939 6 C s 171 0.127179 8 C s
172 -0.122934 8 C px 116 -0.114104 6 C pz
19 -0.111254 2 C pz 256 0.104737 13 N px
Vector 37 Occ=2.000000D+00 E=-5.694883D-01
MO Center= 1.7D-01, 8.5D-02, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.381977 9 C s 153 0.219693 7 C pz
150 -0.193625 7 C s 53 -0.189943 3 C s
348 0.156518 16 N py 261 0.151868 13 N py
151 -0.139127 7 C px 292 -0.136082 14 O s
379 -0.135892 17 O s 45 -0.129151 3 C s
Vector 38 Occ=2.000000D+00 E=-5.654823D-01
MO Center= 5.5D-01, -7.2D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 0.182149 13 N py 348 -0.182498 16 N py
321 0.153616 15 O s 408 -0.153790 18 O s
292 -0.140115 14 O s 379 0.140465 17 O s
376 -0.135203 17 O px 407 0.130267 18 O pz
317 0.125981 15 O s 404 -0.126122 18 O s
Vector 39 Occ=2.000000D+00 E=-5.556693D-01
MO Center= 3.9D-01, -1.4D-01, -6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 0.166124 15 O s 408 0.166116 18 O s
262 0.152234 13 N pz 317 0.129550 15 O s
404 0.129537 18 O s 292 -0.127302 14 O s
379 -0.127287 17 O s 349 0.116763 16 N pz
319 -0.116084 15 O py 406 -0.113229 18 O py
Vector 40 Occ=2.000000D+00 E=-5.523423D-01
MO Center= -1.1D+00, 3.8D-02, 1.9D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.223824 20 O s 495 -0.223868 21 O s
492 0.189550 21 O px 434 -0.187417 19 N px
465 0.179037 20 O pz 462 0.170604 20 O s
491 -0.170635 21 O s 488 0.133974 21 O px
461 0.126010 20 O pz 430 -0.121923 19 N px
Vector 41 Occ=2.000000D+00 E=-5.381615D-01
MO Center= 1.1D-01, 3.6D-02, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.166121 7 C s 19 0.126978 2 C pz
203 0.116596 9 C pz 436 0.108124 19 N pz
75 -0.102110 4 C px 113 -0.100591 6 C s
171 -0.100571 8 C s 15 0.091539 2 C pz
23 0.087976 2 C pz 145 -0.086263 7 C pz
Vector 42 Occ=2.000000D+00 E=-5.278161D-01
MO Center= 4.1D-02, 3.4D-02, -6.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.133684 8 C pz 262 -0.132149 13 N pz
77 0.118931 4 C pz 347 -0.117112 16 N px
114 0.115212 6 C px 143 -0.115587 7 C px
377 -0.102268 17 O py 466 -0.101357 20 O s
495 0.101399 21 O s 290 0.098672 14 O py
Vector 43 Occ=2.000000D+00 E=-4.805096D-01
MO Center= 8.7D-01, -8.3D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.207743 9 C py 144 0.165611 7 C py
225 -0.154002 10 H s 198 0.146641 9 C py
206 0.141045 9 C py 224 -0.115721 10 H s
115 0.107728 6 C py 140 0.106830 7 C py
173 0.106989 8 C py 153 0.094787 7 C pz
Vector 44 Occ=2.000000D+00 E=-4.711421D-01
MO Center= -1.8D-01, 7.2D-02, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.176403 4 C px 17 0.159980 2 C px
46 -0.157550 3 C px 2 0.127358 1 H s
99 -0.127355 5 H s 71 0.124437 4 C px
19 0.117639 2 C pz 13 0.114384 2 C px
42 -0.110073 3 C px 1 0.106683 1 H s
Vector 45 Occ=2.000000D+00 E=-4.507318D-01
MO Center= 6.7D-01, 5.9D-02, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -0.222478 9 C s 145 0.215448 7 C pz
203 -0.190552 9 C pz 141 0.145335 7 C pz
143 -0.133444 7 C px 199 -0.132898 9 C pz
174 -0.129304 8 C pz 149 0.123927 7 C pz
201 0.120200 9 C px 19 0.117631 2 C pz
Vector 46 Occ=2.000000D+00 E=-4.377652D-01
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.206459 9 C px 235 -0.179554 11 H s
245 0.179310 12 H s 197 0.149042 9 C px
205 0.134098 9 C px 203 0.127714 9 C pz
234 -0.127811 11 H s 244 0.127642 12 H s
174 0.092250 8 C pz 199 0.092199 9 C pz
Vector 47 Occ=2.000000D+00 E=-4.360137D-01
MO Center= 3.5D-01, -7.4D-02, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.180126 9 C py 225 -0.161714 10 H s
47 -0.157592 3 C py 18 -0.141644 2 C py
76 -0.141589 4 C py 198 0.129872 9 C py
206 0.113996 9 C py 224 -0.113958 10 H s
51 -0.107152 3 C py 173 -0.106477 8 C py
Vector 48 Occ=2.000000D+00 E=-3.660330D-01
MO Center= 4.2D-02, 1.1D-01, -7.7D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.172856 17 O pz 382 0.158312 17 O pz
173 -0.149187 8 C py 115 0.147017 6 C py
289 0.137638 14 O px 293 0.129691 14 O px
18 -0.128658 2 C py 76 0.126889 4 C py
119 0.121019 6 C py 177 -0.120351 8 C py
Vector 49 Occ=2.000000D+00 E=-3.650341D-01
MO Center= -9.5D-03, -3.1D-02, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.169639 14 O px 318 0.158766 15 O px
378 -0.159473 17 O pz 293 0.150756 14 O px
494 0.146511 21 O pz 382 -0.145652 17 O pz
322 0.141215 15 O px 498 0.135726 21 O pz
405 -0.131836 18 O px 409 -0.123885 18 O px
Vector 50 Occ=2.000000D+00 E=-3.605935D-01
MO Center= 6.4D-01, -5.0D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.263844 9 C s 153 0.206254 7 C pz
180 0.188436 8 C px 124 -0.180325 6 C pz
290 0.170752 14 O py 319 -0.168512 15 O py
377 0.164481 17 O py 406 -0.164774 18 O py
323 -0.156696 15 O py 294 0.154782 14 O py
Vector 51 Occ=2.000000D+00 E=-3.569681D-01
MO Center= 5.0D-01, -5.6D-02, -8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.207418 8 C px 124 0.181333 6 C pz
319 -0.165241 15 O py 406 0.164499 18 O py
323 -0.153959 15 O py 290 0.152862 14 O py
410 0.153289 18 O py 377 -0.147179 17 O py
291 -0.139767 14 O pz 294 0.140170 14 O py
Vector 52 Occ=2.000000D+00 E=-3.554743D-01
MO Center= -1.4D+00, 4.7D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.285071 20 O py 493 -0.285323 21 O py
468 0.256254 20 O py 497 -0.256478 21 O py
460 0.195777 20 O py 489 -0.195958 21 O py
296 -0.086529 14 O s 383 0.086593 17 O s
452 0.081386 19 N dxy 320 -0.079232 15 O pz
Vector 53 Occ=2.000000D+00 E=-3.528305D-01
MO Center= -6.1D-01, 2.5D-01, 9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 -0.183751 17 O pz 289 0.180910 14 O px
494 -0.176234 21 O pz 293 0.169069 14 O px
382 -0.169574 17 O pz 498 -0.164932 21 O pz
465 -0.150400 20 O pz 208 0.131090 9 C s
469 -0.130068 20 O pz 374 -0.128143 17 O pz
Vector 54 Occ=2.000000D+00 E=-3.505322D-01
MO Center= 7.1D-01, -2.2D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.211386 15 O px 322 0.196402 15 O px
405 0.174947 18 O px 409 0.163490 18 O px
289 0.155316 14 O px 314 0.149054 15 O px
407 0.147868 18 O pz 293 0.136425 14 O px
411 0.136769 18 O pz 378 0.134462 17 O pz
Vector 55 Occ=2.000000D+00 E=-3.476334D-01
MO Center= 4.3D-02, -2.0D-01, -8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.223740 9 C s 318 0.162271 15 O px
405 -0.155392 18 O px 322 0.154526 15 O px
409 -0.141349 18 O px 47 -0.128375 3 C py
494 -0.119481 21 O pz 56 0.113047 3 C pz
498 -0.113116 21 O pz 314 0.112089 15 O px
Vector 56 Occ=2.000000D+00 E=-3.385878D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.315728 21 O pz 463 0.299783 20 O px
498 0.291071 21 O pz 467 0.266561 20 O px
490 0.219025 21 O pz 459 0.209797 20 O px
470 0.166595 20 O s 499 -0.166462 21 O s
442 -0.163074 19 N px 469 -0.115565 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.270926D-01
MO Center= 2.8D-01, -8.6D-02, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.196224 7 C py 47 0.186682 3 C py
148 -0.158087 7 C py 51 0.155091 3 C py
140 -0.128439 7 C py 322 0.127424 15 O px
318 0.126415 15 O px 173 -0.124544 8 C py
115 -0.123634 6 C py 43 0.120161 3 C py
Vector 58 Occ=2.000000D+00 E=-3.224829D-01
MO Center= 2.7D-01, 8.3D-02, -4.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.164385 17 O pz 289 0.160739 14 O px
293 0.160057 14 O px 382 0.156923 17 O pz
115 -0.148894 6 C py 18 0.147234 2 C py
76 -0.147911 4 C py 173 0.146692 8 C py
151 0.133275 7 C px 22 0.122271 2 C py
Vector 59 Occ=0.000000D+00 E=-1.412648D-01
MO Center= -6.0D-01, 8.6D-03, 9.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.289496 9 C s 439 0.242022 19 N py
148 0.231608 7 C py 435 0.216827 19 N py
144 0.198651 7 C py 468 -0.193799 20 O py
497 -0.193899 21 O py 464 -0.176253 20 O py
493 -0.176314 21 O py 51 0.161596 3 C py
Vector 60 Occ=0.000000D+00 E=-1.356360D-01
MO Center= 3.2D-01, -2.6D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.202670 4 C py 22 0.200453 2 C py
265 -0.169267 13 N py 18 0.163445 2 C py
76 -0.163185 4 C py 352 0.163777 16 N py
261 -0.145196 13 N py 348 0.140775 16 N py
266 0.139379 13 N pz 323 0.132953 15 O py
Vector 61 Occ=0.000000D+00 E=-1.228758D-01
MO Center= 7.0D-02, -2.1D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.634865 9 C s 150 -0.315831 7 C s
53 -0.290595 3 C s 153 0.289469 7 C pz
439 -0.197764 19 N py 265 -0.192882 13 N py
352 -0.188396 16 N py 151 -0.177167 7 C px
435 -0.172485 19 N py 261 -0.164019 13 N py
Vector 62 Occ=0.000000D+00 E=-6.332840D-02
MO Center= 2.1D-01, 4.2D-03, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.306222 8 C py 119 0.301926 6 C py
123 0.288978 6 C py 181 -0.285028 8 C py
84 -0.257654 4 C py 26 0.253129 2 C py
22 0.243844 2 C py 80 -0.240645 4 C py
115 0.212246 6 C py 173 -0.212575 8 C py
Vector 63 Occ=0.000000D+00 E=-4.986348D-02
MO Center= -3.7D-01, -2.4D-02, 6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.497724 7 C py 208 -0.385001 9 C s
123 -0.345450 6 C py 181 -0.347006 8 C py
51 0.327267 3 C py 148 0.301627 7 C py
439 -0.300141 19 N py 227 0.273330 10 H s
55 0.261489 3 C py 435 -0.246224 19 N py
Vector 64 Occ=0.000000D+00 E=-2.271802D-02
MO Center= 6.1D-01, 2.4D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.215111 9 C s 53 -2.111860 3 C s
441 2.064350 19 N s 150 -1.921978 7 C s
27 1.515025 2 C pz 267 1.345153 13 N s
354 1.346109 16 N s 153 1.309653 7 C pz
83 -1.302148 4 C px 4 -1.188823 1 H s
Vector 65 Occ=0.000000D+00 E=-4.097497D-03
MO Center= 1.1D-01, 4.3D-02, -1.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.075912 9 C s 150 -2.994770 7 C s
53 -2.480361 3 C s 4 2.044644 1 H s
101 2.046238 5 H s 56 2.022710 3 C pz
83 1.711213 4 C px 27 -1.514862 2 C pz
441 -1.519017 19 N s 54 -1.245824 3 C px
Vector 66 Occ=0.000000D+00 E= 7.096041D-03
MO Center= -1.9D-01, 1.1D-01, 3.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 3.318566 1 H s 101 -3.317905 5 H s
83 -3.132948 4 C px 180 2.547243 8 C px
25 -2.426822 2 C px 27 -2.294162 2 C pz
124 1.908324 6 C pz 122 1.893732 6 C px
151 -1.766092 7 C px 85 -1.144605 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.167313D-02
MO Center= 3.6D-01, 8.0D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.677131 9 C s 267 -2.833212 13 N s
354 -2.833329 16 N s 441 -2.843244 19 N s
121 1.957847 6 C s 179 1.957266 8 C s
237 -1.648005 11 H s 247 -1.647324 12 H s
56 1.367072 3 C pz 122 -1.190148 6 C px
Vector 68 Occ=0.000000D+00 E= 1.938903D-02
MO Center= 1.2D+00, -5.6D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.644421 9 C s 227 -3.897377 10 H s
150 -3.631915 7 C s 53 -3.129901 3 C s
211 2.009692 9 C pz 210 -1.852675 9 C py
237 1.720649 11 H s 247 1.718978 12 H s
153 1.567788 7 C pz 182 1.512966 8 C pz
Vector 69 Occ=0.000000D+00 E= 3.097594D-02
MO Center= 1.0D+00, 9.1D-01, -1.6D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.840446 11 H s 247 -3.839291 12 H s
4 2.780728 1 H s 101 -2.779094 5 H s
83 -2.144818 4 C px 209 2.022191 9 C px
27 -1.797191 2 C pz 211 1.252287 9 C pz
25 -1.244999 2 C px 151 -1.063916 7 C px
Vector 70 Occ=0.000000D+00 E= 3.477469D-02
MO Center= 1.8D-01, 1.7D-01, -2.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.073118 9 C s 150 -4.282363 7 C s
56 -4.089652 3 C pz 53 -3.982348 3 C s
153 3.477163 7 C pz 180 3.457083 8 C px
441 3.454436 19 N s 124 -3.046593 6 C pz
85 2.661471 4 C pz 54 2.546542 3 C px
Vector 71 Occ=0.000000D+00 E= 3.987621D-02
MO Center= 2.6D-02, -3.5D-01, -7.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.433953 9 C s 150 -4.006553 7 C s
53 -3.753456 3 C s 153 3.739860 7 C pz
151 -2.304570 7 C px 227 2.247469 10 H s
85 1.805403 4 C pz 211 1.629190 9 C pz
25 -1.427537 2 C px 441 1.279512 19 N s
Vector 72 Occ=0.000000D+00 E= 5.906153D-02
MO Center= -2.8D-01, -3.0D-02, 4.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.437792 9 C s 153 4.811521 7 C pz
150 -3.963143 7 C s 53 -3.547578 3 C s
101 -3.173378 5 H s 4 -3.139090 1 H s
56 3.103281 3 C pz 211 3.076701 9 C pz
151 -2.968164 7 C px 441 -2.012312 19 N s
Vector 73 Occ=0.000000D+00 E= 5.937229D-02
MO Center= -3.3D-02, -1.1D+00, -2.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.647529 8 C px 124 5.739235 6 C pz
122 5.706656 6 C px 267 -5.630694 13 N s
354 5.633714 16 N s 151 -3.099577 7 C px
237 2.872050 11 H s 247 -2.863802 12 H s
182 2.562828 8 C pz 4 -2.122384 1 H s
Vector 74 Occ=0.000000D+00 E= 7.145616D-02
MO Center= 2.5D-01, 3.5D-01, -3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.092861 9 C s 150 -11.575604 7 C s
53 -10.679844 3 C s 153 6.806973 7 C pz
441 5.309927 19 N s 211 4.817721 9 C pz
151 -4.345704 7 C px 24 -3.055643 2 C s
82 -3.056633 4 C s 209 -2.908036 9 C px
Vector 75 Occ=0.000000D+00 E= 7.566082D-02
MO Center= 4.9D-01, 1.1D+00, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 6.028925 8 C px 124 5.046668 6 C pz
267 -4.540260 13 N s 354 4.541174 16 N s
122 3.348794 6 C px 25 -2.241028 2 C px
54 2.194086 3 C px 442 -1.983961 19 N px
85 -1.922851 4 C pz 470 1.684181 20 O s
Vector 76 Occ=0.000000D+00 E= 7.864959D-02
MO Center= 6.2D-03, -5.9D-02, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.248046 9 C s 150 -5.644019 7 C s
153 5.195846 7 C pz 53 -5.062217 3 C s
151 -3.368091 7 C px 152 -3.041845 7 C py
227 2.758727 10 H s 123 2.686735 6 C py
55 2.630607 3 C py 181 2.583477 8 C py
Vector 77 Occ=0.000000D+00 E= 8.306966D-02
MO Center= 2.4D-01, 2.3D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.250447 9 C s 150 -10.723486 7 C s
53 -8.907945 3 C s 153 7.090727 7 C pz
211 4.934887 9 C pz 151 -4.318418 7 C px
209 -3.180215 9 C px 56 3.119033 3 C pz
122 -3.039361 6 C px 182 2.916405 8 C pz
Vector 78 Occ=0.000000D+00 E= 9.041693D-02
MO Center= -1.4D-01, -3.6D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.143828 13 N s 354 -5.138739 16 N s
296 -2.655248 14 O s 383 2.642970 17 O s
180 -2.353924 8 C px 124 -2.063360 6 C pz
54 -2.020387 3 C px 25 1.909380 2 C px
237 1.705911 11 H s 247 -1.694945 12 H s
Vector 79 Occ=0.000000D+00 E= 9.160349D-02
MO Center= -9.4D-02, -1.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.515771 9 C s 441 5.403085 19 N s
153 3.945491 7 C pz 4 -3.374874 1 H s
27 3.351503 2 C pz 101 -3.348809 5 H s
227 -3.048062 10 H s 83 -3.004139 4 C px
53 -2.805668 3 C s 121 2.554618 6 C s
Vector 80 Occ=0.000000D+00 E= 9.547848D-02
MO Center= 3.3D-01, -3.6D-01, -5.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.954093 4 C px 4 -3.993942 1 H s
101 4.011719 5 H s 27 3.811911 2 C pz
25 3.241917 2 C px 209 -2.231975 9 C px
151 2.092304 7 C px 26 -1.374622 2 C py
122 -1.371109 6 C px 211 -1.373576 9 C pz
Vector 81 Occ=0.000000D+00 E= 9.736934D-02
MO Center= 2.4D-01, 4.9D-02, -3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.017202 9 C s 153 3.062155 7 C pz
325 -2.772644 15 O s 412 -2.779046 18 O s
123 2.690306 6 C py 181 2.614712 8 C py
237 -2.108993 11 H s 247 -2.088005 12 H s
121 1.955130 6 C s 179 1.954871 8 C s
Vector 82 Occ=0.000000D+00 E= 1.027156D-01
MO Center= 8.7D-02, 4.8D-01, -9.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 5.084900 1 H s 101 -5.079374 5 H s
267 4.612683 13 N s 354 -4.634727 16 N s
83 -4.508445 4 C px 27 -4.406223 2 C pz
180 -4.005688 8 C px 237 -3.688711 11 H s
247 3.698807 12 H s 124 -3.184979 6 C pz
Vector 83 Occ=0.000000D+00 E= 1.114326D-01
MO Center= 6.6D-01, -1.9D-01, -1.1D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.287163 9 C s 150 -10.702128 7 C s
53 -10.060607 3 C s 153 7.353818 7 C pz
267 5.563514 13 N s 354 5.555986 16 N s
151 -4.515529 7 C px 85 3.877070 4 C pz
27 3.838159 2 C pz 227 -3.844077 10 H s
Vector 84 Occ=0.000000D+00 E= 1.151048D-01
MO Center= 9.9D-02, 9.2D-02, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.430769 9 C s 153 11.423685 7 C pz
150 -10.731951 7 C s 53 -10.126362 3 C s
151 -7.068240 7 C px 27 6.379919 2 C pz
211 5.582574 9 C pz 83 -4.775793 4 C px
85 4.787399 4 C pz 209 -3.527441 9 C px
Vector 85 Occ=0.000000D+00 E= 1.166334D-01
MO Center= 6.1D-01, 4.8D-01, -9.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.273361 9 C s 150 -6.122741 7 C s
53 -5.728724 3 C s 441 -3.856740 19 N s
56 3.154175 3 C pz 325 -3.046616 15 O s
412 -3.048244 18 O s 237 -2.999455 11 H s
247 -2.995936 12 H s 55 2.922768 3 C py
Vector 86 Occ=0.000000D+00 E= 1.287933D-01
MO Center= -7.0D-02, 6.3D-03, 1.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.010311 8 C px 124 6.176149 6 C pz
25 -4.644969 2 C px 85 -3.932860 4 C pz
54 3.444210 3 C px 122 3.142730 6 C px
325 -2.517537 15 O s 412 2.518934 18 O s
83 -2.467637 4 C px 237 2.275033 11 H s
Vector 87 Occ=0.000000D+00 E= 1.314958D-01
MO Center= -1.5D-01, -1.9D-02, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.990797 9 C s 150 -7.004820 7 C s
53 -5.876336 3 C s 4 5.173527 1 H s
101 5.142661 5 H s 83 4.190934 4 C px
296 4.109070 14 O s 383 4.097116 17 O s
267 -3.750658 13 N s 227 -3.730424 10 H s
Vector 88 Occ=0.000000D+00 E= 1.347822D-01
MO Center= 7.6D-01, 6.2D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.559012 4 C px 237 -6.075036 11 H s
247 5.983973 12 H s 101 5.780793 5 H s
4 -5.726548 1 H s 27 5.583633 2 C pz
209 -5.259841 9 C px 151 5.233086 7 C px
122 -4.377300 6 C px 153 3.482418 7 C pz
Vector 89 Occ=0.000000D+00 E= 1.350354D-01
MO Center= -4.1D-01, 6.7D-02, 7.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.446540 9 C s 441 -16.075462 19 N s
56 10.884987 3 C pz 150 -10.738046 7 C s
53 -9.487132 3 C s 153 7.460634 7 C pz
54 -6.742596 3 C px 182 6.321269 8 C pz
211 5.778949 9 C pz 122 -5.277613 6 C px
Vector 90 Occ=0.000000D+00 E= 1.404325D-01
MO Center= 1.0D+00, -3.4D-01, -1.6D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.306116 9 C s 56 8.190627 3 C pz
124 8.028414 6 C pz 441 -7.815346 19 N s
227 -7.007940 10 H s 180 -6.526128 8 C px
210 -6.461145 9 C py 247 5.317219 12 H s
237 5.280860 11 H s 54 -4.929881 3 C px
Vector 91 Occ=0.000000D+00 E= 1.448785D-01
MO Center= -3.0D-01, 5.0D-03, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.961930 8 C px 267 -7.704288 13 N s
354 7.733550 16 N s 25 -7.410384 2 C px
122 6.953280 6 C px 124 6.419179 6 C pz
83 -6.238427 4 C px 442 -5.698536 19 N px
151 -5.602958 7 C px 54 5.286365 3 C px
Vector 92 Occ=0.000000D+00 E= 1.510161D-01
MO Center= 1.7D-01, -2.9D-02, -2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 7.045075 8 C px 25 -5.562258 2 C px
124 5.537462 6 C pz 122 5.196946 6 C px
83 -4.556055 4 C px 442 -4.260492 19 N px
85 -4.110527 4 C pz 54 4.051171 3 C px
267 -3.953791 13 N s 354 3.934320 16 N s
Vector 93 Occ=0.000000D+00 E= 1.534638D-01
MO Center= 5.0D-01, -2.2D-01, -8.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.328441 9 C s 325 -4.433788 15 O s
412 -4.452803 18 O s 55 -3.090434 3 C py
152 -2.973617 7 C py 441 2.909185 19 N s
356 -2.795719 16 N py 269 -2.768163 13 N py
354 2.614253 16 N s 267 2.561299 13 N s
Vector 94 Occ=0.000000D+00 E= 1.581644D-01
MO Center= -2.8D-01, 4.2D-02, 4.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.039809 9 C s 153 13.873471 7 C pz
150 -12.706060 7 C s 53 -12.534617 3 C s
441 9.659616 19 N s 151 -8.662843 7 C px
85 7.698907 4 C pz 56 -6.943089 3 C pz
25 -5.915091 2 C px 27 5.482337 2 C pz
Vector 95 Occ=0.000000D+00 E= 1.618244D-01
MO Center= 2.3D-01, 1.8D-01, -3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.259359 15 O s 412 -7.256708 18 O s
296 -6.281966 14 O s 383 6.264440 17 O s
356 -5.833950 16 N py 269 5.674620 13 N py
270 5.469909 13 N pz 181 -5.122573 8 C py
123 5.017095 6 C py 355 4.094150 16 N px
Vector 96 Occ=0.000000D+00 E= 1.654555D-01
MO Center= 4.4D-01, -2.3D-01, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 10.248334 13 N s 354 -10.286697 16 N s
124 -7.573838 6 C pz 180 -7.423102 8 C px
325 -4.142693 15 O s 412 4.142475 18 O s
357 3.076767 16 N pz 237 2.820431 11 H s
209 2.804674 9 C px 247 -2.800528 12 H s
Vector 97 Occ=0.000000D+00 E= 1.664945D-01
MO Center= 6.6D-01, 2.8D-01, -1.0D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 47.599439 9 C s 153 22.545576 7 C pz
150 -21.693502 7 C s 53 -20.394158 3 C s
267 -16.824760 13 N s 354 -16.795496 16 N s
151 -14.001115 7 C px 180 12.494792 8 C px
85 11.078521 4 C pz 121 10.764982 6 C s
Vector 98 Occ=0.000000D+00 E= 1.729981D-01
MO Center= 1.8D-01, 1.3D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 13.684934 7 C py 441 -9.583810 19 N s
123 -9.279279 6 C py 181 -9.243586 8 C py
55 -5.807739 3 C py 26 5.572958 2 C py
84 5.577590 4 C py 210 -5.227219 9 C py
56 4.752479 3 C pz 208 -3.742544 9 C s
Vector 99 Occ=0.000000D+00 E= 1.770668D-01
MO Center= 1.6D-01, -1.3D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 33.976337 9 C s 150 -21.727740 7 C s
441 17.032979 19 N s 53 -16.738132 3 C s
211 9.956007 9 C pz 153 9.655545 7 C pz
354 6.928094 16 N s 124 6.667888 6 C pz
267 6.580041 13 N s 182 6.429549 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.777134D-01
MO Center= 5.6D-02, -2.7D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -12.241138 13 N s 354 12.085431 16 N s
180 11.230570 8 C px 124 9.817962 6 C pz
442 -5.602568 19 N px 122 5.352019 6 C px
470 5.049745 20 O s 499 -4.950560 21 O s
85 -4.559158 4 C pz 25 -4.178933 2 C px
Vector 101 Occ=0.000000D+00 E= 1.863509D-01
MO Center= 6.6D-02, 1.4D-01, -9.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -14.715279 13 N s 354 14.685667 16 N s
180 13.984710 8 C px 122 11.691532 6 C px
124 9.518537 6 C pz 151 -9.300382 7 C px
182 6.344818 8 C pz 442 5.861947 19 N px
153 -5.708410 7 C pz 470 -5.409733 20 O s
Vector 102 Occ=0.000000D+00 E= 1.891884D-01
MO Center= -1.9D-01, -1.8D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.613162 9 C s 150 -18.387739 7 C s
53 -17.498983 3 C s 153 15.940013 7 C pz
441 -12.994352 19 N s 56 10.746921 3 C pz
151 -10.207169 7 C px 211 8.059699 9 C pz
152 -6.787922 7 C py 54 -6.567003 3 C px
Vector 103 Occ=0.000000D+00 E= 1.979247D-01
MO Center= -5.5D-01, 3.0D-02, 9.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.277822 9 C s 153 10.724579 7 C pz
441 -10.427217 19 N s 56 9.353208 3 C pz
53 -7.185915 3 C s 151 -6.551745 7 C px
267 6.298791 13 N s 354 6.215648 16 N s
54 -5.773290 3 C px 150 -5.637725 7 C s
Vector 104 Occ=0.000000D+00 E= 2.036454D-01
MO Center= 2.1D-02, -2.4D-01, -6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 9.555857 7 C py 354 -8.394917 16 N s
267 -8.313881 13 N s 208 8.015774 9 C s
181 -7.934888 8 C py 123 -7.448360 6 C py
441 7.201501 19 N s 56 -7.155866 3 C pz
180 5.841798 8 C px 124 -5.486908 6 C pz
Vector 105 Occ=0.000000D+00 E= 2.138348D-01
MO Center= -2.3D-01, -1.3D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.099887 9 C s 441 -12.434344 19 N s
267 10.427182 13 N s 56 10.030851 3 C pz
354 9.965555 16 N s 150 -9.698814 7 C s
124 9.452752 6 C pz 53 -9.376449 3 C s
180 -8.310749 8 C px 153 7.819205 7 C pz
Vector 106 Occ=0.000000D+00 E= 2.148778D-01
MO Center= 1.9D-01, 6.4D-02, -3.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 16.150925 8 C px 124 14.125615 6 C pz
354 9.682237 16 N s 267 -9.159277 13 N s
122 8.946230 6 C px 85 -8.809502 4 C pz
25 -8.324651 2 C px 151 -6.840673 7 C px
442 -6.060488 19 N px 54 5.955089 3 C px
Vector 107 Occ=0.000000D+00 E= 2.178917D-01
MO Center= 2.2D-01, -6.2D-04, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.447912 8 C px 124 11.228191 6 C pz
122 9.796138 6 C px 151 -9.548997 7 C px
153 -5.952836 7 C pz 27 5.303344 2 C pz
85 -5.235505 4 C pz 355 -5.228322 16 N px
4 -4.284615 1 H s 101 4.294163 5 H s
Vector 108 Occ=0.000000D+00 E= 2.238907D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.830521 9 C s 150 -28.170199 7 C s
53 -26.959988 3 C s 153 25.875710 7 C pz
151 -15.638912 7 C px 211 12.823544 9 C pz
56 9.936762 3 C pz 209 -8.192859 9 C px
152 7.835078 7 C py 441 -7.471561 19 N s
Vector 109 Occ=0.000000D+00 E= 2.373551D-01
MO Center= 1.7D-01, 1.2D-01, -2.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.555952 6 C px 354 7.818285 16 N s
267 -7.501187 13 N s 151 -7.355805 7 C px
182 6.617803 8 C pz 180 5.559273 8 C px
270 -5.019345 13 N pz 153 -4.694703 7 C pz
355 -4.277225 16 N px 383 -4.232167 17 O s
Vector 110 Occ=0.000000D+00 E= 2.389343D-01
MO Center= -4.5D-01, -2.0D-02, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.966915 13 N s 354 5.491968 16 N s
441 5.290447 19 N s 83 -4.770910 4 C px
180 -4.090769 8 C px 27 3.927055 2 C pz
25 3.085096 2 C px 124 3.086632 6 C pz
56 -2.580604 3 C pz 325 -2.513238 15 O s
Vector 111 Occ=0.000000D+00 E= 2.426667D-01
MO Center= -1.3D-01, 6.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.443190 9 C s 53 -10.008130 3 C s
150 -9.247765 7 C s 153 8.366295 7 C pz
151 -5.496041 7 C px 211 5.243872 9 C pz
124 4.681474 6 C pz 152 -4.202007 7 C py
56 4.053732 3 C pz 441 3.802930 19 N s
Vector 112 Occ=0.000000D+00 E= 2.451241D-01
MO Center= -1.4D-01, -1.7D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.852070 13 N s 354 -5.764908 16 N s
151 -4.761464 7 C px 412 3.457380 18 O s
325 -3.392369 15 O s 83 -3.342768 4 C px
356 3.067835 16 N py 4 3.023091 1 H s
123 -2.957391 6 C py 470 2.953330 20 O s
Vector 113 Occ=0.000000D+00 E= 2.484825D-01
MO Center= 3.3D-02, 8.2D-02, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 50.189469 9 C s 150 -28.216474 7 C s
53 -25.449584 3 C s 153 22.667378 7 C pz
151 -14.177152 7 C px 211 9.378465 9 C pz
85 9.218215 4 C pz 25 -8.847813 2 C px
24 -8.197533 2 C s 82 -8.195582 4 C s
Vector 114 Occ=0.000000D+00 E= 2.564127D-01
MO Center= -1.1D-01, -2.0D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 5.489616 19 N px 470 -4.366942 20 O s
499 4.384510 21 O s 25 4.242216 2 C px
85 3.817419 4 C pz 444 3.418703 19 N pz
54 -3.223449 3 C px 269 2.336256 13 N py
356 -2.232010 16 N py 56 -2.010516 3 C pz
Vector 115 Occ=0.000000D+00 E= 2.618711D-01
MO Center= 9.1D-02, -1.6D-02, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.393235 9 C s 150 -22.019720 7 C s
53 -19.784402 3 C s 153 13.593629 7 C pz
56 10.540084 3 C pz 182 9.234502 8 C pz
151 -8.648037 7 C px 124 8.067787 6 C pz
211 7.819189 9 C pz 54 -6.470915 3 C px
Vector 116 Occ=0.000000D+00 E= 2.714074D-01
MO Center= -4.1D-01, -4.3D-02, 6.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -7.094973 16 N s 267 7.052039 13 N s
442 -6.740604 19 N px 85 -4.362842 4 C pz
470 4.276137 20 O s 499 -4.274191 21 O s
444 -4.154813 19 N pz 27 3.965569 2 C pz
25 -2.957453 2 C px 357 -2.926114 16 N pz
Vector 117 Occ=0.000000D+00 E= 2.738422D-01
MO Center= -8.9D-02, -4.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.920814 13 N s 354 6.910371 16 N s
150 -4.222440 7 C s 325 -3.738439 15 O s
412 -3.733757 18 O s 356 -3.555423 16 N py
355 3.513364 16 N px 270 -3.325827 13 N pz
269 -3.307823 13 N py 117 -3.224385 6 C s
Vector 118 Occ=0.000000D+00 E= 2.829385D-01
MO Center= -4.7D-01, 6.3D-03, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 12.577496 7 C px 180 -10.485689 8 C px
25 9.593011 2 C px 83 9.360376 4 C px
122 -8.801982 6 C px 153 7.947710 7 C pz
124 -7.564468 6 C pz 85 6.232683 4 C pz
267 -5.901757 13 N s 354 5.844630 16 N s
Vector 119 Occ=0.000000D+00 E= 2.866842D-01
MO Center= 3.3D-02, -4.9D-02, 4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 12.330166 2 C px 83 10.223376 4 C px
442 9.657327 19 N px 54 -8.135197 3 C px
499 7.505958 21 O s 470 -6.654091 20 O s
208 -6.617091 9 C s 444 6.388371 19 N pz
151 5.809378 7 C px 101 5.576761 5 H s
Vector 120 Occ=0.000000D+00 E= 2.867846D-01
MO Center= -1.7D-01, 2.6D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.613349 9 C s 153 16.674080 7 C pz
85 11.701194 4 C pz 27 10.796145 2 C pz
53 -10.581081 3 C s 151 -9.124160 7 C px
150 -8.754203 7 C s 124 -8.252120 6 C pz
121 6.534634 6 C s 179 6.419026 8 C s
Vector 121 Occ=0.000000D+00 E= 2.917018D-01
MO Center= 1.3D-01, -1.4D-01, -2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 8.042160 2 C px 54 -7.017366 3 C px
85 6.843662 4 C pz 442 6.788082 19 N px
355 -6.089204 16 N px 151 -5.609613 7 C px
270 -5.177379 13 N pz 209 5.133797 9 C px
56 -4.340893 3 C pz 444 4.190323 19 N pz
Vector 122 Occ=0.000000D+00 E= 2.967786D-01
MO Center= 2.0D-01, -2.3D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 5.731796 7 C pz 443 4.040109 19 N py
151 -3.814474 7 C px 150 -3.368225 7 C s
123 3.252085 6 C py 325 -3.232429 15 O s
181 3.198397 8 C py 412 -3.171833 18 O s
146 3.106559 7 C s 208 -3.076042 9 C s
Vector 123 Occ=0.000000D+00 E= 3.042850D-01
MO Center= 1.9D-02, 1.0D-01, -2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.711773 9 C s 55 -4.722808 3 C py
146 -4.193802 7 C s 443 4.097810 19 N py
354 -3.997996 16 N s 267 -3.970086 13 N s
441 3.685912 19 N s 53 -3.546099 3 C s
153 2.606913 7 C pz 152 2.504053 7 C py
Vector 124 Occ=0.000000D+00 E= 3.074234D-01
MO Center= 1.8D-01, 4.1D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.264819 4 C px 27 5.974707 2 C pz
296 -5.927508 14 O s 383 5.919559 17 O s
123 5.538581 6 C py 181 -5.385696 8 C py
356 -5.300039 16 N py 269 5.132340 13 N py
267 4.771936 13 N s 25 4.742579 2 C px
Vector 125 Occ=0.000000D+00 E= 3.111679D-01
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.782062 9 C s 153 10.601132 7 C pz
53 -10.232861 3 C s 150 -8.818614 7 C s
267 -7.313441 13 N s 354 -7.323238 16 N s
151 -6.650073 7 C px 85 6.587466 4 C pz
121 5.752214 6 C s 179 5.745219 8 C s
Vector 126 Occ=0.000000D+00 E= 3.177028D-01
MO Center= 2.0D-01, 4.6D-01, -3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 13.330372 8 C px 124 10.049867 6 C pz
122 9.818984 6 C px 151 -7.266995 7 C px
25 -6.071498 2 C px 83 -5.044965 4 C px
54 4.484767 3 C px 153 -4.482547 7 C pz
85 -4.456951 4 C pz 442 -4.452332 19 N px
Vector 127 Occ=0.000000D+00 E= 3.224227D-01
MO Center= -5.2D-01, -3.4D-01, 8.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.814770 7 C pz 208 13.417410 9 C s
151 -10.053489 7 C px 53 -8.781115 3 C s
56 7.613548 3 C pz 55 7.446967 3 C py
150 -6.324983 7 C s 441 5.228817 19 N s
121 5.144674 6 C s 179 5.156585 8 C s
Vector 128 Occ=0.000000D+00 E= 3.246331D-01
MO Center= 1.0D-01, -2.6D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.013580 2 C pz 83 6.653528 4 C px
122 -6.242102 6 C px 182 -6.042979 8 C pz
151 5.170110 7 C px 209 -4.769091 9 C px
354 -4.393903 16 N s 267 4.217426 13 N s
356 4.086849 16 N py 269 -3.992252 13 N py
Vector 129 Occ=0.000000D+00 E= 3.276813D-01
MO Center= -2.5D-01, -6.5D-03, 4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 20.447873 7 C pz 151 -12.772523 7 C px
208 12.292122 9 C s 53 -10.781429 3 C s
85 10.431374 4 C pz 27 9.951972 2 C pz
150 -8.338456 7 C s 124 -8.223080 6 C pz
56 -6.994794 3 C pz 25 -6.639561 2 C px
Vector 130 Occ=0.000000D+00 E= 3.294535D-01
MO Center= 3.4D-01, -3.3D-01, -5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 31.757873 9 C s 53 -13.324792 3 C s
150 -12.504290 7 C s 124 11.319820 6 C pz
153 10.606175 7 C pz 180 -9.412601 8 C px
56 8.422782 3 C pz 357 -7.024567 16 N pz
182 6.516871 8 C pz 151 -6.371741 7 C px
Vector 131 Occ=0.000000D+00 E= 3.358372D-01
MO Center= 9.2D-02, -9.3D-02, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.839817 8 C px 124 12.931927 6 C pz
122 7.116428 6 C px 267 -6.743396 13 N s
354 6.708708 16 N s 85 -6.227686 4 C pz
27 5.373090 2 C pz 442 -4.399076 19 N px
25 -4.377115 2 C px 54 4.383554 3 C px
Vector 132 Occ=0.000000D+00 E= 3.426762D-01
MO Center= 7.9D-01, -4.4D-01, -1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 12.750877 7 C pz 210 8.721101 9 C py
151 -8.212897 7 C px 267 -7.458408 13 N s
354 -7.483177 16 N s 227 7.215015 10 H s
152 -6.399663 7 C py 226 6.060482 10 H s
296 5.100271 14 O s 383 5.113018 17 O s
Vector 133 Occ=0.000000D+00 E= 3.463307D-01
MO Center= 5.6D-02, 1.8D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 12.179460 6 C pz 180 12.007095 8 C px
85 -10.956092 4 C pz 25 -9.913632 2 C px
442 -9.417479 19 N px 54 7.508294 3 C px
325 6.449188 15 O s 412 -6.481212 18 O s
470 6.449200 20 O s 499 -6.430494 21 O s
Vector 134 Occ=0.000000D+00 E= 3.509925D-01
MO Center= 8.5D-02, 2.9D-01, -1.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.204936 9 C s 153 22.861637 7 C pz
85 20.647235 4 C pz 150 -20.207005 7 C s
53 -18.304856 3 C s 25 -17.042514 2 C px
180 15.672692 8 C px 124 -15.307965 6 C pz
151 -14.533813 7 C px 27 12.286040 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.635319D-01
MO Center= 5.1D-01, 2.0D-01, -8.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.210439 9 C s 325 -7.577733 15 O s
412 -7.566361 18 O s 55 -7.145721 3 C py
267 7.052189 13 N s 354 7.056715 16 N s
153 6.184489 7 C pz 146 5.635913 7 C s
180 4.593817 8 C px 124 -4.561403 6 C pz
Vector 136 Occ=0.000000D+00 E= 3.676071D-01
MO Center= 1.2D-01, -6.0D-01, -2.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.840782 7 C px 122 -10.055234 6 C px
267 -9.144065 13 N s 354 9.107242 16 N s
182 -8.717546 8 C pz 153 8.566305 7 C pz
442 8.593287 19 N px 270 8.352040 13 N pz
355 7.275718 16 N px 54 -6.377422 3 C px
Vector 137 Occ=0.000000D+00 E= 3.805120D-01
MO Center= 2.8D-02, 6.6D-02, -5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 7.492949 2 C pz 83 6.597833 4 C px
151 4.779605 7 C px 442 -4.662187 19 N px
267 -4.295249 13 N s 354 4.260103 16 N s
182 -4.135959 8 C pz 247 -4.107557 12 H s
237 4.007588 11 H s 4 -3.809917 1 H s
Vector 138 Occ=0.000000D+00 E= 3.828128D-01
MO Center= 1.0D-02, 1.2D-01, 1.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.841828 9 C s 182 11.907628 8 C pz
56 10.695809 3 C pz 124 10.713079 6 C pz
85 -9.822092 4 C pz 27 -9.146122 2 C pz
441 -8.293668 19 N s 153 -8.091265 7 C pz
122 -8.028702 6 C px 54 -6.663811 3 C px
Vector 139 Occ=0.000000D+00 E= 3.908618D-01
MO Center= -8.5D-01, 5.2D-02, 1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.548106 9 C s 441 -23.031650 19 N s
153 19.670691 7 C pz 53 -14.473138 3 C s
151 -11.976953 7 C px 150 -11.792923 7 C s
470 9.982200 20 O s 499 9.965426 21 O s
56 8.763467 3 C pz 444 -7.143418 19 N pz
Vector 140 Occ=0.000000D+00 E= 3.957470D-01
MO Center= 6.0D-01, -1.9D-01, -1.0D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 23.335134 13 N s 354 -23.435280 16 N s
180 -13.929202 8 C px 122 -13.493254 6 C px
296 -12.202074 14 O s 383 12.262467 17 O s
151 11.175926 7 C px 325 -9.383552 15 O s
412 9.360973 18 O s 124 -8.873035 6 C pz
Vector 141 Occ=0.000000D+00 E= 4.041361D-01
MO Center= -5.4D-01, -2.7D-01, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.398414 9 C s 153 18.382763 7 C pz
441 -16.232932 19 N s 53 -12.123494 3 C s
56 11.905877 3 C pz 151 -11.569806 7 C px
267 -11.386825 13 N s 354 -11.291466 16 N s
121 8.515558 6 C s 179 8.508676 8 C s
Vector 142 Occ=0.000000D+00 E= 4.139881D-01
MO Center= 2.2D-01, 1.2D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 21.919691 13 N s 354 21.839815 16 N s
124 14.636536 6 C pz 180 -13.445280 8 C px
441 -11.049023 19 N s 325 -10.849432 15 O s
412 -10.785184 18 O s 153 -8.111780 7 C pz
357 -6.876362 16 N pz 56 6.521816 3 C pz
Vector 143 Occ=0.000000D+00 E= 4.205781D-01
MO Center= 8.8D-01, 5.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.210131 14 O s 383 8.212769 17 O s
441 8.217455 19 N s 325 -7.991834 15 O s
412 -7.989526 18 O s 146 -6.176846 7 C s
180 -5.434698 8 C px 270 -5.140027 13 N pz
356 -5.061212 16 N py 269 -4.853881 13 N py
Vector 144 Occ=0.000000D+00 E= 4.342739D-01
MO Center= -2.0D-01, 8.6D-02, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 15.491218 16 N s 180 15.255811 8 C px
267 -14.616181 13 N s 124 13.861888 6 C pz
122 7.845440 6 C px 78 -7.250232 4 C s
20 7.166281 2 C s 412 -6.312311 18 O s
325 6.084809 15 O s 151 -5.670989 7 C px
Vector 145 Occ=0.000000D+00 E= 4.368896D-01
MO Center= 2.7D-01, -9.8D-02, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 18.330602 13 N s 354 17.624735 16 N s
56 13.228263 3 C pz 180 -11.438394 8 C px
296 -9.724043 14 O s 383 -9.482439 17 O s
124 9.008004 6 C pz 25 8.571818 2 C px
54 -8.314710 3 C px 146 -8.344538 7 C s
Vector 146 Occ=0.000000D+00 E= 4.493468D-01
MO Center= -4.4D-01, -4.8D-03, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.156678 9 C s 53 -23.755690 3 C s
150 -23.616107 7 C s 153 22.665015 7 C pz
56 17.165325 3 C pz 441 -15.745559 19 N s
151 -12.172691 7 C px 54 -10.217953 3 C px
78 10.263260 4 C s 117 -9.503006 6 C s
Vector 147 Occ=0.000000D+00 E= 4.495207D-01
MO Center= 5.5D-01, -3.2D-02, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 11.476787 13 N pz 296 -11.376679 14 O s
151 11.063803 7 C px 383 10.303638 17 O s
180 -9.485605 8 C px 355 9.483024 16 N px
122 -8.200093 6 C px 267 8.166993 13 N s
325 8.115110 15 O s 354 -7.780723 16 N s
Vector 148 Occ=0.000000D+00 E= 4.538739D-01
MO Center= -4.9D-02, 1.7D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 54.944889 9 C s 150 -28.963460 7 C s
53 -24.959335 3 C s 153 23.335835 7 C pz
441 22.567750 19 N s 151 -14.823995 7 C px
211 10.230415 9 C pz 470 -7.913195 20 O s
499 -7.717271 21 O s 78 -7.439309 4 C s
Vector 149 Occ=0.000000D+00 E= 4.606393D-01
MO Center= 9.0D-03, 1.5D-01, 8.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 14.668940 8 C px 267 -13.503081 13 N s
354 13.540535 16 N s 124 12.937492 6 C pz
325 12.835481 15 O s 412 -12.790847 18 O s
122 7.591712 6 C px 499 7.433816 21 O s
470 -7.371687 20 O s 357 -6.762375 16 N pz
Vector 150 Occ=0.000000D+00 E= 4.759642D-01
MO Center= 1.6D-01, -1.5D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 44.551679 9 C s 150 -23.237362 7 C s
53 -20.910826 3 C s 153 19.026078 7 C pz
151 -11.881455 7 C px 441 8.359842 19 N s
211 8.301727 9 C pz 204 5.567622 9 C s
85 5.471370 4 C pz 209 -5.139214 9 C px
Vector 151 Occ=0.000000D+00 E= 4.793501D-01
MO Center= 7.9D-01, -3.8D-01, -1.3D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.457052 9 C s 153 18.419480 7 C pz
53 -17.592679 3 C s 150 -16.421363 7 C s
412 12.525462 18 O s 325 12.449357 15 O s
151 -11.415251 7 C px 56 11.166675 3 C pz
441 -10.541888 19 N s 383 -9.271972 17 O s
Vector 152 Occ=0.000000D+00 E= 4.827051D-01
MO Center= -2.7D-01, 8.3D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 8.167856 14 O s 383 -8.200430 17 O s
356 4.725989 16 N py 81 -4.672380 4 C pz
175 -4.675623 8 C s 117 4.651744 6 C s
269 -4.570044 13 N py 470 -4.363544 20 O s
499 4.362865 21 O s 21 -4.321490 2 C px
Vector 153 Occ=0.000000D+00 E= 4.924363D-01
MO Center= -5.5D-01, -4.2D-02, 9.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.799988 9 C s 354 -4.748088 16 N s
267 -4.575791 13 N s 53 -4.240640 3 C s
150 -4.112543 7 C s 153 3.558201 7 C pz
55 -3.351874 3 C py 49 3.113533 3 C s
204 2.976252 9 C s 26 2.863337 2 C py
Vector 154 Occ=0.000000D+00 E= 4.950787D-01
MO Center= 5.6D-01, -2.1D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 12.510471 14 O s 383 -12.430625 17 O s
325 -9.853161 15 O s 412 9.862973 18 O s
117 -9.360195 6 C s 175 9.333802 8 C s
180 9.351973 8 C px 356 8.147255 16 N py
269 -7.826822 13 N py 270 -7.835974 13 N pz
Vector 155 Occ=0.000000D+00 E= 5.017525D-01
MO Center= -7.5D-01, -1.8D-01, 1.2D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -22.748842 20 O s 499 22.763578 21 O s
442 20.972293 19 N px 444 12.982073 19 N pz
25 9.566058 2 C px 85 9.348145 4 C pz
54 -6.887621 3 C px 180 -6.783576 8 C px
124 -5.942640 6 C pz 56 -4.276568 3 C pz
Vector 156 Occ=0.000000D+00 E= 5.102545D-01
MO Center= -1.1D-01, 1.7D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.834611 9 C s 441 -14.658798 19 N s
53 -10.914127 3 C s 56 10.579659 3 C pz
153 10.585098 7 C pz 49 10.275087 3 C s
150 -9.559906 7 C s 325 -7.118241 15 O s
412 -7.093800 18 O s 267 6.923836 13 N s
Vector 157 Occ=0.000000D+00 E= 5.136571D-01
MO Center= -7.6D-02, -1.3D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.849166 19 N px 470 -20.903035 20 O s
499 20.862550 21 O s 85 13.703665 4 C pz
25 13.371564 2 C px 444 12.908092 19 N pz
325 -10.687522 15 O s 412 10.732347 18 O s
124 -9.939703 6 C pz 180 -9.796671 8 C px
Vector 158 Occ=0.000000D+00 E= 5.256600D-01
MO Center= -1.9D-01, 3.4D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.406269 15 O s 412 -6.328837 18 O s
296 -5.401966 14 O s 383 5.317543 17 O s
356 -5.074319 16 N py 269 4.914575 13 N py
270 4.810132 13 N pz 355 4.058830 16 N px
181 -3.840037 8 C py 123 3.742923 6 C py
Vector 159 Occ=0.000000D+00 E= 5.288234D-01
MO Center= 9.7D-01, -1.0D-02, -1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.106203 9 C s 153 13.836384 7 C pz
53 -10.329781 3 C s 150 -9.762691 7 C s
151 -8.400227 7 C px 412 5.419705 18 O s
325 5.335749 15 O s 383 -4.953596 17 O s
296 -4.887193 14 O s 56 4.630691 3 C pz
Vector 160 Occ=0.000000D+00 E= 5.374451D-01
MO Center= 7.6D-01, 1.8D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.097022 13 N s 354 -12.136503 16 N s
180 -10.181052 8 C px 124 -8.434096 6 C pz
122 -6.187753 6 C px 442 4.990467 19 N px
117 4.954393 6 C s 175 -4.945946 8 C s
25 4.670272 2 C px 85 4.536441 4 C pz
Vector 161 Occ=0.000000D+00 E= 5.461461D-01
MO Center= 9.8D-01, 2.8D-01, -1.6D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.935916 19 N s 49 -8.347674 3 C s
124 -5.889911 6 C pz 56 -5.810567 3 C pz
267 -5.360830 13 N s 153 5.070127 7 C pz
354 -5.071530 16 N s 204 -4.944199 9 C s
182 -4.715867 8 C pz 27 4.684586 2 C pz
Vector 162 Occ=0.000000D+00 E= 5.677221D-01
MO Center= -2.5D-01, 9.3D-02, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 28.357515 9 C s 153 14.704636 7 C pz
53 -14.450677 3 C s 150 -14.292416 7 C s
204 9.763064 9 C s 441 9.636707 19 N s
354 9.516363 16 N s 267 9.465374 13 N s
151 -9.177943 7 C px 27 7.464091 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.777536D-01
MO Center= -4.0D-02, -6.9D-02, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.418198 19 N s 117 -8.109466 6 C s
175 -7.717830 8 C s 208 5.316864 9 C s
146 4.578276 7 C s 78 4.552884 4 C s
20 4.156722 2 C s 267 4.132909 13 N s
150 -3.915657 7 C s 176 -3.537613 8 C px
Vector 164 Occ=0.000000D+00 E= 5.785210D-01
MO Center= 5.7D-01, 1.6D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -8.569078 16 N s 267 8.283911 13 N s
151 -6.379765 7 C px 175 6.242064 8 C s
20 -5.941438 2 C s 78 5.668650 4 C s
117 -5.687552 6 C s 25 -5.208936 2 C px
83 -4.062482 4 C px 153 -4.017517 7 C pz
Vector 165 Occ=0.000000D+00 E= 5.934918D-01
MO Center= 8.2D-01, 4.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 26.259121 9 C s 153 14.228313 7 C pz
204 14.277847 9 C s 53 -11.973508 3 C s
150 -10.147112 7 C s 151 -9.043051 7 C px
146 -8.438033 7 C s 121 7.080135 6 C s
179 7.069030 8 C s 85 6.534676 4 C pz
Vector 166 Occ=0.000000D+00 E= 5.961363D-01
MO Center= -5.4D-02, -8.7D-02, 8.5D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.725318 13 N s 354 -11.680823 16 N s
117 8.611339 6 C s 175 -8.610133 8 C s
442 -4.752587 19 N px 470 4.184086 20 O s
499 -4.177260 21 O s 27 3.894996 2 C pz
20 3.619207 2 C s 78 -3.629257 4 C s
Vector 167 Occ=0.000000D+00 E= 6.183994D-01
MO Center= 2.0D-02, -1.5D-01, -3.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.811908 3 C s 146 6.787605 7 C s
153 6.391497 7 C pz 208 6.360045 9 C s
117 -6.326950 6 C s 175 -6.264255 8 C s
152 -5.572077 7 C py 441 -5.521267 19 N s
151 -4.151079 7 C px 150 -3.943214 7 C s
Vector 168 Occ=0.000000D+00 E= 6.204743D-01
MO Center= 3.2D-01, -4.0D-02, -5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.891871 16 N py 383 6.785745 17 O s
296 -6.729436 14 O s 269 6.565875 13 N py
412 -6.301494 18 O s 325 6.150638 15 O s
270 5.363611 13 N pz 83 -4.320086 4 C px
355 4.321163 16 N px 27 -3.468106 2 C pz
Vector 169 Occ=0.000000D+00 E= 6.277529D-01
MO Center= 4.7D-01, 1.4D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -11.882161 19 N s 49 11.586434 3 C s
152 6.227234 7 C py 56 5.442926 3 C pz
208 4.982068 9 C s 210 -4.815540 9 C py
124 4.769222 6 C pz 226 -4.074366 10 H s
123 -4.017641 6 C py 180 -4.026041 8 C px
Vector 170 Occ=0.000000D+00 E= 6.307050D-01
MO Center= 1.8D-01, 1.3D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 7.196624 4 C px 27 5.494393 2 C pz
20 5.203089 2 C s 78 -5.210883 4 C s
25 5.025703 2 C px 3 -4.110734 1 H s
100 4.106241 5 H s 4 -3.792255 1 H s
101 3.779573 5 H s 54 -3.466206 3 C px
Vector 171 Occ=0.000000D+00 E= 6.436558D-01
MO Center= -5.2D-01, 1.2D-01, 8.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.039376 13 N s 354 -6.872857 16 N s
175 -6.416136 8 C s 83 -6.327182 4 C px
117 6.303296 6 C s 27 -6.162355 2 C pz
180 -5.089134 8 C px 3 4.696694 1 H s
100 -4.664815 5 H s 124 -4.510097 6 C pz
Vector 172 Occ=0.000000D+00 E= 6.463938D-01
MO Center= -1.4D-01, -4.2D-03, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 7.430434 7 C pz 124 -5.226118 6 C pz
354 -5.082515 16 N s 208 -4.911711 9 C s
267 -4.797842 13 N s 151 -4.676266 7 C px
226 4.644238 10 H s 182 -3.904072 8 C pz
180 3.704588 8 C px 117 3.590652 6 C s
Vector 173 Occ=0.000000D+00 E= 6.474375D-01
MO Center= -2.5D-01, -1.8D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.581296 8 C s 117 6.544803 6 C s
83 -5.315360 4 C px 27 -4.907831 2 C pz
267 4.834829 13 N s 354 -4.780048 16 N s
4 3.588431 1 H s 101 -3.579294 5 H s
180 -3.320680 8 C px 124 -3.089711 6 C pz
Vector 174 Occ=0.000000D+00 E= 6.537133D-01
MO Center= 7.8D-01, -5.2D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.040808 9 C s 204 15.538493 9 C s
150 -15.081435 7 C s 53 -13.250351 3 C s
226 -8.881565 10 H s 146 -8.440005 7 C s
182 7.383900 8 C pz 211 6.470123 9 C pz
124 6.248489 6 C pz 122 -5.103345 6 C px
Vector 175 Occ=0.000000D+00 E= 6.692898D-01
MO Center= 3.1D-01, 6.2D-02, -5.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.795607 9 C s 153 12.615235 7 C pz
53 -9.132154 3 C s 150 -8.726264 7 C s
151 -7.797608 7 C px 49 5.583318 3 C s
146 -4.607227 7 C s 85 4.003443 4 C pz
121 3.329493 6 C s 179 3.331536 8 C s
Vector 176 Occ=0.000000D+00 E= 6.818622D-01
MO Center= 4.5D-01, 1.1D-01, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.677747 3 C s 153 -10.082647 7 C pz
267 9.940675 13 N s 354 9.925827 16 N s
146 9.408993 7 C s 441 -8.564506 19 N s
151 6.194859 7 C px 20 -5.997689 2 C s
78 -5.992231 4 C s 263 -4.649244 13 N s
Vector 177 Occ=0.000000D+00 E= 6.887005D-01
MO Center= 4.8D-01, -9.5D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.748893 9 C s 150 -11.215254 7 C s
53 -10.714753 3 C s 153 10.166073 7 C pz
441 7.947574 19 N s 263 7.080638 13 N s
350 7.107771 16 N s 267 -6.338854 13 N s
354 -6.339306 16 N s 151 -6.191554 7 C px
Vector 178 Occ=0.000000D+00 E= 7.095428D-01
MO Center= -8.4D-02, -2.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.976426 2 C s 78 -11.987696 4 C s
117 7.350609 6 C s 175 -7.323490 8 C s
470 6.592264 20 O s 499 -6.604361 21 O s
25 -6.263798 2 C px 263 -6.126452 13 N s
350 6.119591 16 N s 442 -5.334653 19 N px
Vector 179 Occ=0.000000D+00 E= 7.161445D-01
MO Center= -5.0D-01, -4.0D-02, 8.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.823229 9 C s 150 -12.680628 7 C s
117 -12.483977 6 C s 175 -12.520755 8 C s
49 -12.116764 3 C s 53 -10.468507 3 C s
20 9.235474 2 C s 78 9.178911 4 C s
153 8.042081 7 C pz 146 7.265727 7 C s
Vector 180 Occ=0.000000D+00 E= 7.246292D-01
MO Center= -5.3D-01, 3.7D-02, 9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 15.913050 3 C s 204 -9.880955 9 C s
437 -5.887360 19 N s 175 5.673596 8 C s
117 5.365082 6 C s 208 -5.319561 9 C s
441 -5.217193 19 N s 78 -4.797248 4 C s
20 -4.549967 2 C s 150 4.211702 7 C s
Vector 181 Occ=0.000000D+00 E= 7.250103D-01
MO Center= 3.5D-01, 7.9D-02, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -7.486694 7 C px 180 7.396040 8 C px
350 7.406778 16 N s 263 -7.198070 13 N s
122 7.121033 6 C px 124 4.979939 6 C pz
153 -4.742636 7 C pz 325 4.148922 15 O s
182 3.897771 8 C pz 25 -3.860620 2 C px
Vector 182 Occ=0.000000D+00 E= 7.420647D-01
MO Center= 2.2D-01, 2.7D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.810896 2 C s 78 -6.722719 4 C s
50 -5.980828 3 C px 151 5.511004 7 C px
122 -4.760595 6 C px 180 -4.260857 8 C px
21 -4.048858 2 C px 81 -3.692158 4 C pz
263 3.705778 13 N s 350 -3.639458 16 N s
Vector 183 Occ=0.000000D+00 E= 7.427918D-01
MO Center= -2.0D-01, -2.3D-01, 2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.725859 3 C s 78 -7.969018 4 C s
20 -6.869910 2 C s 267 4.632764 13 N s
354 4.399761 16 N s 437 -4.340618 19 N s
204 -4.113528 9 C s 117 2.622124 6 C s
175 2.386719 8 C s 79 -2.139212 4 C px
Vector 184 Occ=0.000000D+00 E= 7.568113D-01
MO Center= -5.2D-02, 1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 16.413028 9 C s 204 13.246924 9 C s
150 -7.826834 7 C s 53 -7.406426 3 C s
149 7.031289 7 C pz 437 -6.882178 19 N s
78 -6.017445 4 C s 20 -5.941468 2 C s
56 5.466125 3 C pz 49 5.406103 3 C s
Vector 185 Occ=0.000000D+00 E= 7.772520D-01
MO Center= -1.3D-01, 3.8D-02, 2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 12.860454 3 C px 20 -10.609593 2 C s
78 10.555452 4 C s 81 9.379198 4 C pz
21 9.106560 2 C px 118 -8.812983 6 C px
52 7.940942 3 C pz 178 -7.927712 8 C pz
147 -7.458786 7 C px 149 -4.595285 7 C pz
Vector 186 Occ=0.000000D+00 E= 7.897440D-01
MO Center= 3.5D-01, -4.1D-02, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.307956 8 C pz 117 -4.895024 6 C s
175 4.901133 8 C s 20 -4.651984 2 C s
78 4.636706 4 C s 23 4.323694 2 C pz
118 4.311736 6 C px 81 -3.869472 4 C pz
263 -3.649227 13 N s 350 3.653295 16 N s
Vector 187 Occ=0.000000D+00 E= 8.019967D-01
MO Center= 3.5D-01, -1.1D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.919937 7 C s 117 -9.201343 6 C s
175 -9.181628 8 C s 49 -7.642701 3 C s
78 7.381210 4 C s 20 7.326418 2 C s
176 5.428584 8 C px 120 -4.125963 6 C pz
267 4.026604 13 N s 354 4.028297 16 N s
Vector 188 Occ=0.000000D+00 E= 8.200270D-01
MO Center= 2.6D-01, -1.1D-02, -4.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.983571 9 C s 208 -6.519206 9 C s
49 -5.233909 3 C s 263 4.739848 13 N s
350 4.727306 16 N s 150 4.285295 7 C s
153 -4.182065 7 C pz 53 3.797327 3 C s
270 -3.659831 13 N pz 437 3.608495 19 N s
Vector 189 Occ=0.000000D+00 E= 8.244312D-01
MO Center= -1.3D+00, 3.0D-02, 2.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.444910 9 C s 153 5.688788 7 C pz
146 5.112788 7 C s 150 -4.822388 7 C s
55 4.719568 3 C py 53 -4.649390 3 C s
204 4.382752 9 C s 443 -3.623315 19 N py
151 -3.511758 7 C px 149 3.393821 7 C pz
Vector 190 Occ=0.000000D+00 E= 8.341227D-01
MO Center= 3.1D-01, -4.1D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 8.453403 6 C pz 20 7.282410 2 C s
78 -7.295220 4 C s 147 -6.670104 7 C px
178 -6.521027 8 C pz 176 6.165239 8 C px
263 -4.933567 13 N s 350 4.940654 16 N s
442 -4.372659 19 N px 149 -4.109565 7 C pz
Vector 191 Occ=0.000000D+00 E= 8.555067D-01
MO Center= 5.3D-01, -2.3D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.642271 4 C s 20 10.459723 2 C s
120 4.521880 6 C pz 178 -3.977871 8 C pz
147 -3.635879 7 C px 263 -3.633468 13 N s
350 3.565851 16 N s 270 -3.540159 13 N pz
383 -3.220471 17 O s 296 3.183353 14 O s
Vector 192 Occ=0.000000D+00 E= 8.564181D-01
MO Center= 5.5D-01, -3.9D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.284233 9 C s 150 -11.789711 7 C s
153 11.493024 7 C pz 53 -10.653520 3 C s
146 10.263850 7 C s 204 8.245968 9 C s
151 -7.181839 7 C px 20 -6.674166 2 C s
78 -6.335251 4 C s 178 6.093700 8 C pz
Vector 193 Occ=0.000000D+00 E= 8.664512D-01
MO Center= 3.3D-01, 6.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.453474 13 N s 354 -6.345170 16 N s
263 -5.708225 13 N s 325 -5.657148 15 O s
350 5.669333 16 N s 412 5.626091 18 O s
20 -4.325804 2 C s 78 4.338643 4 C s
118 4.148839 6 C px 176 4.052810 8 C px
Vector 194 Occ=0.000000D+00 E= 8.701251D-01
MO Center= -8.3D-01, 6.6D-02, 1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -10.269575 19 N s 204 9.732388 9 C s
208 7.362778 9 C s 49 -7.161230 3 C s
25 -5.316648 2 C px 149 5.266068 7 C pz
354 5.245944 16 N s 85 5.216298 4 C pz
267 5.130387 13 N s 175 -4.533547 8 C s
Vector 195 Occ=0.000000D+00 E= 8.951394D-01
MO Center= 4.8D-01, -8.6D-03, -7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 7.529486 7 C px 178 4.951361 8 C pz
149 4.588494 7 C pz 117 4.383515 6 C s
175 -4.342929 8 C s 354 -3.861956 16 N s
267 3.840762 13 N s 118 3.685550 6 C px
120 -3.435377 6 C pz 20 -2.774432 2 C s
Vector 196 Occ=0.000000D+00 E= 9.035647D-01
MO Center= 1.4D-01, -9.8D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.475908 7 C s 204 -8.175339 9 C s
49 -6.019514 3 C s 208 -4.178856 9 C s
441 -4.069359 19 N s 437 3.909363 19 N s
124 -3.325796 6 C pz 149 -3.297463 7 C pz
178 3.295292 8 C pz 118 -3.092556 6 C px
Vector 197 Occ=0.000000D+00 E= 9.053138D-01
MO Center= 2.0D-01, -1.6D-01, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 10.834599 7 C s 208 10.409734 9 C s
117 -8.945500 6 C s 175 -8.898560 8 C s
78 6.666843 4 C s 20 6.628241 2 C s
153 6.313153 7 C pz 53 -5.756535 3 C s
52 5.629023 3 C pz 150 -5.599898 7 C s
Vector 198 Occ=0.000000D+00 E= 9.114324D-01
MO Center= 3.4D-01, -1.4D-01, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.329473 8 C s 117 8.260616 6 C s
267 -7.443630 13 N s 354 7.396973 16 N s
118 6.815239 6 C px 147 6.311690 7 C px
178 6.158988 8 C pz 21 -4.221565 2 C px
149 3.917719 7 C pz 79 -3.417624 4 C px
Vector 199 Occ=0.000000D+00 E= 9.337595D-01
MO Center= 3.0D-01, 1.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.027559 3 C s 208 -9.637713 9 C s
437 -6.601669 19 N s 117 5.603025 6 C s
175 5.555936 8 C s 150 5.052594 7 C s
53 4.997477 3 C s 153 -4.410258 7 C pz
20 -3.236775 2 C s 78 -3.216371 4 C s
Vector 200 Occ=0.000000D+00 E= 9.440799D-01
MO Center= 6.5D-02, -1.0D-01, -1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.661399 3 C s 204 6.907469 9 C s
146 -6.787394 7 C s 208 6.194668 9 C s
437 -6.164282 19 N s 149 3.242675 7 C pz
52 3.065608 3 C pz 440 2.648904 19 N pz
124 2.467642 6 C pz 150 -2.461478 7 C s
Vector 201 Occ=0.000000D+00 E= 9.585124D-01
MO Center= -3.3D-01, -3.4D-02, 5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 7.503933 3 C pz 437 -7.055484 19 N s
175 -6.482150 8 C s 117 -6.426210 6 C s
20 5.531415 2 C s 78 5.537747 4 C s
50 -4.532290 3 C px 124 4.149645 6 C pz
85 -3.953215 4 C pz 153 -3.578103 7 C pz
Vector 202 Occ=0.000000D+00 E= 9.718243D-01
MO Center= -5.0D-01, -1.7D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.682363 16 N s 263 3.631457 13 N s
118 -3.211969 6 C px 176 -3.025986 8 C px
25 2.216898 2 C px 147 -2.184057 7 C px
120 -1.877134 6 C pz 178 -1.875257 8 C pz
180 -1.820466 8 C px 85 1.797613 4 C pz
Vector 203 Occ=0.000000D+00 E= 9.813443D-01
MO Center= 1.2D-01, -9.9D-03, -2.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.591044 8 C s 117 5.553548 6 C s
267 -4.421763 13 N s 354 4.403772 16 N s
81 4.298663 4 C pz 21 3.655777 2 C px
321 -2.880684 15 O s 408 2.876850 18 O s
20 2.648167 2 C s 78 -2.603349 4 C s
Vector 204 Occ=0.000000D+00 E= 1.009691D+00
MO Center= 2.3D-01, 4.2D-02, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 22.317858 7 C s 437 7.940652 19 N s
178 6.958392 8 C pz 118 -6.862802 6 C px
117 -6.822822 6 C s 175 -6.777426 8 C s
49 -6.543366 3 C s 204 -4.491747 9 C s
81 3.709159 4 C pz 149 3.629522 7 C pz
Vector 205 Occ=0.000000D+00 E= 1.016374D+00
MO Center= 3.2D-01, -1.4D-02, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.090954 8 C s 117 6.048795 6 C s
180 4.632016 8 C px 147 4.481485 7 C px
124 4.345724 6 C pz 263 -4.201232 13 N s
350 4.140363 16 N s 118 4.072588 6 C px
178 3.899161 8 C pz 85 -3.788009 4 C pz
Vector 206 Occ=0.000000D+00 E= 1.022330D+00
MO Center= 5.4D-01, 4.5D-02, -7.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 4.076082 15 O s 412 -4.041912 18 O s
120 -3.048458 6 C pz 296 2.988214 14 O s
383 -2.875787 17 O s 176 -2.727143 8 C px
50 -2.711734 3 C px 23 2.671802 2 C pz
263 -2.637277 13 N s 81 -2.472959 4 C pz
Vector 207 Occ=0.000000D+00 E= 1.022552D+00
MO Center= -2.0D-02, -2.6D-02, -6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.043577 9 C s 153 5.944823 7 C pz
441 -5.732920 19 N s 49 -5.379807 3 C s
52 5.347606 3 C pz 150 -4.596613 7 C s
53 -4.497335 3 C s 151 -3.746635 7 C px
350 3.539895 16 N s 50 -3.433039 3 C px
Vector 208 Occ=0.000000D+00 E= 1.044812D+00
MO Center= 1.2D-01, 9.6D-03, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.284601 4 C s 20 13.144851 2 C s
49 -12.743755 3 C s 52 7.788437 3 C pz
79 5.636303 4 C px 50 -4.860489 3 C px
117 -4.727016 6 C s 175 -4.671946 8 C s
23 -4.544753 2 C pz 325 4.184674 15 O s
Vector 209 Occ=0.000000D+00 E= 1.050553D+00
MO Center= -6.9D-01, -4.9D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 6.220068 4 C s 20 -4.729332 2 C s
120 -2.990552 6 C pz 180 -2.959523 8 C px
147 2.763203 7 C px 178 2.549417 8 C pz
117 -2.522876 6 C s 124 -2.492062 6 C pz
79 2.143988 4 C px 470 -1.925879 20 O s
Vector 210 Occ=0.000000D+00 E= 1.051585D+00
MO Center= -1.2D-02, 1.3D-02, 1.4D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 16.033545 2 C s 78 15.327304 4 C s
208 -9.920996 9 C s 52 9.319726 3 C pz
49 -9.101498 3 C s 175 -8.097805 8 C s
117 -7.835669 6 C s 23 -7.084712 2 C pz
79 6.837235 4 C px 437 -6.745158 19 N s
Vector 211 Occ=0.000000D+00 E= 1.065312D+00
MO Center= -8.0D-01, 1.8D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -5.274811 4 C s 20 5.087169 2 C s
118 -3.323171 6 C px 147 -3.292792 7 C px
178 -3.260433 8 C pz 296 2.913612 14 O s
383 -2.899114 17 O s 50 -2.416734 3 C px
149 -2.006786 7 C pz 470 1.959272 20 O s
Vector 212 Occ=0.000000D+00 E= 1.071629D+00
MO Center= -1.4D+00, 8.0D-02, 2.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.449508 9 C s 437 12.350673 19 N s
441 11.370073 19 N s 153 11.203145 7 C pz
470 -8.029334 20 O s 499 -7.977964 21 O s
53 -6.959505 3 C s 151 -6.957445 7 C px
27 6.543650 2 C pz 150 -6.543377 7 C s
Vector 213 Occ=0.000000D+00 E= 1.085665D+00
MO Center= -3.9D-01, -2.7D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.598098 4 C s 20 10.536572 2 C s
117 -8.490515 6 C s 175 -8.406295 8 C s
49 -6.376368 3 C s 208 6.298780 9 C s
153 5.876889 7 C pz 146 5.540615 7 C s
204 5.469615 9 C s 149 5.435349 7 C pz
Vector 214 Occ=0.000000D+00 E= 1.088186D+00
MO Center= -2.2D-01, 4.6D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 13.247345 8 C s 117 13.128102 6 C s
146 -11.786512 7 C s 20 -10.871915 2 C s
78 -10.884863 4 C s 149 -7.028268 7 C pz
176 -5.790949 8 C px 23 5.283602 2 C pz
79 -5.126431 4 C px 120 4.942121 6 C pz
Vector 215 Occ=0.000000D+00 E= 1.092127D+00
MO Center= -2.8D-01, 2.3D-01, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.521690 7 C px 117 5.321488 6 C s
175 -4.786973 8 C s 50 -4.681716 3 C px
118 4.233754 6 C px 178 4.179302 8 C pz
267 -3.889290 13 N s 354 3.879082 16 N s
149 3.837819 7 C pz 438 3.805910 19 N px
Vector 216 Occ=0.000000D+00 E= 1.100705D+00
MO Center= -4.9D-02, 2.7D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.507219 6 C s 175 -7.345187 8 C s
147 5.092039 7 C px 124 -4.921381 6 C pz
180 -4.512868 8 C px 383 4.367509 17 O s
354 -3.862701 16 N s 149 3.738526 7 C pz
499 -3.373126 21 O s 296 -3.191837 14 O s
Vector 217 Occ=0.000000D+00 E= 1.101804D+00
MO Center= 7.1D-01, -5.7D-02, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.245203 13 N s 354 10.577118 16 N s
204 -9.434314 9 C s 180 -7.692178 8 C px
124 7.092345 6 C pz 296 -6.784713 14 O s
49 -6.709766 3 C s 20 6.652108 2 C s
78 6.311247 4 C s 383 -6.092196 17 O s
Vector 218 Occ=0.000000D+00 E= 1.106818D+00
MO Center= 1.1D-01, 3.7D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.068695 2 C s 78 -7.754153 4 C s
120 5.177660 6 C pz 354 5.112051 16 N s
267 -4.880042 13 N s 470 4.689810 20 O s
499 -4.667528 21 O s 176 4.177368 8 C px
180 3.513548 8 C px 178 -3.394978 8 C pz
Vector 219 Occ=0.000000D+00 E= 1.113257D+00
MO Center= 3.2D-01, -3.8D-02, -5.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.540505 7 C s 175 -12.416022 8 C s
176 10.413006 8 C px 49 -9.607198 3 C s
20 9.505003 2 C s 149 7.543835 7 C pz
78 6.815831 4 C s 23 -6.286121 2 C pz
263 -4.610069 13 N s 52 4.232024 3 C pz
Vector 220 Occ=0.000000D+00 E= 1.113432D+00
MO Center= -5.5D-02, -5.0D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.767628 7 C s 49 -15.931341 3 C s
117 -15.928550 6 C s 78 14.420101 4 C s
20 12.766923 2 C s 175 -10.504314 8 C s
79 8.441048 4 C px 120 -8.393790 6 C pz
118 -8.285515 6 C px 147 -7.635152 7 C px
Vector 221 Occ=0.000000D+00 E= 1.126732D+00
MO Center= 1.6D-01, -2.2D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.880049 3 C s 146 -5.221653 7 C s
208 -4.661165 9 C s 21 4.349060 2 C px
81 -4.311056 4 C pz 204 -4.204137 9 C s
441 -2.713482 19 N s 52 -2.685142 3 C pz
267 -2.515394 13 N s 354 -2.503610 16 N s
Vector 222 Occ=0.000000D+00 E= 1.129878D+00
MO Center= 3.1D-01, 1.0D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.169828 9 C s 146 -7.556994 7 C s
117 7.273683 6 C s 175 7.251747 8 C s
53 -6.107121 3 C s 153 6.137269 7 C pz
204 5.375607 9 C s 150 -5.273397 7 C s
151 -3.917744 7 C px 56 3.895983 3 C pz
Vector 223 Occ=0.000000D+00 E= 1.140596D+00
MO Center= -5.4D-01, -1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 6.367313 4 C pz 21 5.658125 2 C px
175 -4.986144 8 C s 50 4.902155 3 C px
117 4.869056 6 C s 178 -4.795988 8 C pz
267 -4.244775 13 N s 354 4.255556 16 N s
118 -4.154143 6 C px 296 4.022772 14 O s
Vector 224 Occ=0.000000D+00 E= 1.145787D+00
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 11.427763 2 C s 78 -10.595525 4 C s
325 7.547328 15 O s 412 -7.415426 18 O s
178 -6.852443 8 C pz 296 -5.334992 14 O s
383 5.320190 17 O s 118 -5.092812 6 C px
147 -5.031666 7 C px 23 -4.984965 2 C pz
Vector 225 Occ=0.000000D+00 E= 1.148009D+00
MO Center= 2.2D-01, 2.2D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 25.708545 6 C s 175 25.669369 8 C s
146 -22.474280 7 C s 78 -20.797654 4 C s
20 -20.129065 2 C s 49 15.328755 3 C s
149 -13.578085 7 C pz 176 -13.352947 8 C px
120 12.200414 6 C pz 79 -10.546157 4 C px
Vector 226 Occ=0.000000D+00 E= 1.152374D+00
MO Center= 4.6D-01, 3.2D-01, -7.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.583903 8 C px 267 -3.550263 13 N s
354 3.550873 16 N s 117 2.898309 6 C s
124 2.781347 6 C pz 175 -2.684465 8 C s
499 -2.535352 21 O s 122 2.489583 6 C px
470 2.488989 20 O s 379 -2.424199 17 O s
Vector 227 Occ=0.000000D+00 E= 1.161299D+00
MO Center= 1.5D-01, -1.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -9.229131 8 C s 117 -9.170522 6 C s
20 8.734856 2 C s 208 -8.424304 9 C s
78 8.000664 4 C s 441 -6.363572 19 N s
437 -5.957585 19 N s 23 -5.019265 2 C pz
52 4.954742 3 C pz 150 4.510851 7 C s
Vector 228 Occ=0.000000D+00 E= 1.165085D+00
MO Center= 2.9D-01, -8.1D-02, -5.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.910628 4 C s 20 7.551450 2 C s
470 -7.576009 20 O s 499 7.394442 21 O s
383 6.328491 17 O s 296 -6.105428 14 O s
50 -5.903347 3 C px 355 5.298743 16 N px
442 4.964583 19 N px 270 4.890291 13 N pz
Vector 229 Occ=0.000000D+00 E= 1.169833D+00
MO Center= 5.2D-01, -7.9D-03, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 21.488962 2 C s 78 21.485888 4 C s
49 -21.289874 3 C s 146 21.176245 7 C s
175 -13.813142 8 C s 117 -13.716697 6 C s
79 9.764006 4 C px 149 9.647479 7 C pz
354 -9.572047 16 N s 267 -9.462511 13 N s
Vector 230 Occ=0.000000D+00 E= 1.180462D+00
MO Center= 5.3D-01, -5.6D-03, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 32.631324 9 C s 150 -15.540075 7 C s
153 15.481545 7 C pz 53 -15.319514 3 C s
49 12.349367 3 C s 78 -11.783935 4 C s
20 -11.169383 2 C s 151 -10.017596 7 C px
412 -7.833578 18 O s 325 -7.634922 15 O s
Vector 231 Occ=0.000000D+00 E= 1.181384D+00
MO Center= 3.2D-01, 3.4D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -10.705070 13 N s 20 10.450498 2 C s
354 10.446300 16 N s 117 -9.873834 6 C s
175 9.685051 8 C s 78 -9.373691 4 C s
499 7.848404 21 O s 470 -7.664428 20 O s
383 -7.375257 17 O s 296 6.973497 14 O s
Vector 232 Occ=0.000000D+00 E= 1.185280D+00
MO Center= 7.0D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.507881 13 N s 354 -11.404756 16 N s
325 -10.015236 15 O s 175 -9.818820 8 C s
117 9.742403 6 C s 412 9.715230 18 O s
78 -7.783996 4 C s 20 7.557123 2 C s
180 -6.678133 8 C px 124 -5.771714 6 C pz
Vector 233 Occ=0.000000D+00 E= 1.191260D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.795328 9 C s 441 -15.621279 19 N s
20 14.044704 2 C s 78 14.112742 4 C s
117 -13.499826 6 C s 175 -13.306235 8 C s
153 11.650647 7 C pz 56 9.743983 3 C pz
146 9.704294 7 C s 53 -9.610202 3 C s
Vector 234 Occ=0.000000D+00 E= 1.197022D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.970080 9 C s 153 9.221406 7 C pz
53 -8.533159 3 C s 204 8.124112 9 C s
150 -7.465779 7 C s 49 6.589167 3 C s
146 -6.396475 7 C s 151 -5.747962 7 C px
383 3.907260 17 O s 296 3.832699 14 O s
Vector 235 Occ=0.000000D+00 E= 1.208969D+00
MO Center= 5.3D-01, -5.2D-02, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.909100 7 C s 325 9.755144 15 O s
412 9.717372 18 O s 270 5.519178 13 N pz
175 -5.239044 8 C s 117 -5.149744 6 C s
355 -4.774834 16 N px 296 -4.726135 14 O s
383 -4.715863 17 O s 356 4.272686 16 N py
Vector 236 Occ=0.000000D+00 E= 1.214282D+00
MO Center= -3.5D-01, 6.6D-02, 5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 7.658915 14 O s 383 -7.667038 17 O s
325 -6.026285 15 O s 412 6.030305 18 O s
178 5.582412 8 C pz 81 -5.366727 4 C pz
118 4.811528 6 C px 21 -4.678866 2 C px
356 4.281322 16 N py 147 4.124625 7 C px
Vector 237 Occ=0.000000D+00 E= 1.224501D+00
MO Center= 2.4D-01, -6.2D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.423280 13 N s 354 -14.361162 16 N s
175 11.664864 8 C s 117 -11.593844 6 C s
180 -8.781450 8 C px 325 -8.610634 15 O s
412 8.626012 18 O s 147 -8.074668 7 C px
20 -7.982849 2 C s 78 7.929204 4 C s
Vector 238 Occ=0.000000D+00 E= 1.229686D+00
MO Center= -1.1D-01, 1.1D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.242298 13 N s 354 -11.113721 16 N s
175 -10.449898 8 C s 180 -10.299130 8 C px
117 9.513041 6 C s 470 -9.387115 20 O s
50 -8.533230 3 C px 499 8.484105 21 O s
124 -8.373840 6 C pz 147 8.111105 7 C px
Vector 239 Occ=0.000000D+00 E= 1.231867D+00
MO Center= -6.9D-03, 2.1D-02, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -13.085201 19 N s 49 12.918895 3 C s
354 -8.454735 16 N s 153 8.308643 7 C pz
208 7.843955 9 C s 267 -7.154086 13 N s
117 6.998203 6 C s 412 6.474098 18 O s
325 6.372053 15 O s 175 5.807820 8 C s
Vector 240 Occ=0.000000D+00 E= 1.234148D+00
MO Center= 4.8D-01, 6.7D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.843405 13 N s 354 13.300735 16 N s
441 -12.422927 19 N s 208 -8.912937 9 C s
146 -8.187379 7 C s 204 6.438563 9 C s
150 5.988014 7 C s 325 -5.784443 15 O s
412 -5.746185 18 O s 292 5.551952 14 O s
Vector 241 Occ=0.000000D+00 E= 1.254089D+00
MO Center= -6.0D-02, -1.3D-01, 7.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.390139 9 C s 117 -10.704205 6 C s
175 -10.543723 8 C s 204 9.269788 9 C s
153 8.543413 7 C pz 53 -8.051204 3 C s
150 -7.890820 7 C s 20 7.238127 2 C s
78 7.207495 4 C s 149 6.685392 7 C pz
Vector 242 Occ=0.000000D+00 E= 1.269458D+00
MO Center= 2.3D-02, 1.5D-01, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.837995 9 C s 441 13.336951 19 N s
153 11.375935 7 C pz 150 -10.849246 7 C s
53 -9.440033 3 C s 296 -9.056689 14 O s
383 -8.894033 17 O s 325 8.546049 15 O s
412 8.408698 18 O s 151 -6.966327 7 C px
Vector 243 Occ=0.000000D+00 E= 1.277314D+00
MO Center= 2.8D-01, -8.4D-02, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.527688 17 O s 296 11.430641 14 O s
470 -9.878763 20 O s 499 9.806731 21 O s
412 9.133867 18 O s 325 -9.007876 15 O s
270 -8.881555 13 N pz 442 8.921719 19 N px
355 -7.254235 16 N px 20 7.097491 2 C s
Vector 244 Occ=0.000000D+00 E= 1.287979D+00
MO Center= -1.3D-01, -2.9D-02, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.691569 7 C px 442 7.559301 19 N px
178 7.405984 8 C pz 499 6.635513 21 O s
470 -6.580471 20 O s 118 6.084181 6 C px
149 6.090360 7 C pz 50 -5.990102 3 C px
180 -5.813339 8 C px 124 -5.098451 6 C pz
Vector 245 Occ=0.000000D+00 E= 1.295068D+00
MO Center= 3.9D-01, -2.0D-03, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 24.877718 3 C s 146 -16.079340 7 C s
208 15.590494 9 C s 20 -13.400857 2 C s
78 -13.360622 4 C s 149 -10.928112 7 C pz
176 -9.235410 8 C px 53 -7.378889 3 C s
79 -7.289519 4 C px 120 7.122807 6 C pz
Vector 246 Occ=0.000000D+00 E= 1.296126D+00
MO Center= 4.0D-01, -2.0D-03, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 23.381028 6 C s 175 23.322362 8 C s
20 -20.493801 2 C s 78 -20.492685 4 C s
208 -15.401621 9 C s 23 10.923103 2 C pz
146 -10.756219 7 C s 120 9.849683 6 C pz
441 9.394964 19 N s 79 -8.653196 4 C px
Vector 247 Occ=0.000000D+00 E= 1.309716D+00
MO Center= -6.6D-01, -4.4D-02, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.784793 9 C s 441 -13.996310 19 N s
117 -13.274146 6 C s 175 -13.299179 8 C s
56 8.639458 3 C pz 153 8.192357 7 C pz
53 -8.127923 3 C s 20 7.406131 2 C s
78 7.287420 4 C s 149 6.891613 7 C pz
Vector 248 Occ=0.000000D+00 E= 1.320558D+00
MO Center= -6.6D-01, -3.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.012758 20 O s 499 -15.051809 21 O s
442 -12.033185 19 N px 78 -9.772973 4 C s
20 9.609050 2 C s 466 -8.781071 20 O s
495 8.807658 21 O s 296 8.356488 14 O s
117 8.292939 6 C s 383 -8.305254 17 O s
Vector 249 Occ=0.000000D+00 E= 1.326269D+00
MO Center= -1.7D-01, 9.4D-02, 2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -11.107573 8 C s 117 10.975477 6 C s
442 4.995366 19 N px 147 4.752748 7 C px
118 4.333393 6 C px 50 -4.048648 3 C px
178 4.009076 8 C pz 180 -3.983479 8 C px
21 -3.934465 2 C px 20 3.785587 2 C s
Vector 250 Occ=0.000000D+00 E= 1.335670D+00
MO Center= -7.4D-01, 2.4D-02, 1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 14.282216 3 C px 470 -11.590076 20 O s
499 11.590854 21 O s 81 10.595826 4 C pz
442 9.977486 19 N px 21 9.735160 2 C px
52 8.845144 3 C pz 466 8.621911 20 O s
495 -8.622036 21 O s 20 -7.420933 2 C s
Vector 251 Occ=0.000000D+00 E= 1.350746D+00
MO Center= 3.8D-01, -6.8D-02, -6.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.162397 7 C px 175 -5.112624 8 C s
117 5.071257 6 C s 325 3.783342 15 O s
412 -3.774720 18 O s 178 3.536279 8 C pz
120 -3.420489 6 C pz 149 3.215197 7 C pz
50 2.693195 3 C px 470 2.443309 20 O s
Vector 252 Occ=0.000000D+00 E= 1.353344D+00
MO Center= -4.2D-02, 1.2D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.567619 9 C s 146 10.380299 7 C s
49 -7.941092 3 C s 150 -6.459686 7 C s
437 5.706147 19 N s 53 -5.322163 3 C s
204 4.787021 9 C s 153 4.600396 7 C pz
354 -4.500861 16 N s 267 -3.807759 13 N s
Vector 253 Occ=0.000000D+00 E= 1.354112D+00
MO Center= 2.1D-01, 3.4D-02, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.363727 4 C s 20 7.145596 2 C s
178 -6.630642 8 C pz 118 -6.464207 6 C px
147 -5.950016 7 C px 267 -5.024423 13 N s
354 4.463126 16 N s 180 4.090007 8 C px
81 3.810936 4 C pz 325 3.777445 15 O s
Vector 254 Occ=0.000000D+00 E= 1.382958D+00
MO Center= 3.1D-01, 2.3D-02, -4.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.274744 3 C s 146 13.742270 7 C s
20 -10.578571 2 C s 78 -10.613404 4 C s
441 -7.763415 19 N s 45 -5.667627 3 C s
52 -4.818636 3 C pz 21 4.734210 2 C px
79 -4.642143 4 C px 66 -4.466791 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.387585D+00
MO Center= 4.4D-01, -1.8D-02, -7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.796802 6 C s 175 -6.727714 8 C s
383 5.148331 17 O s 296 -5.093167 14 O s
83 -4.985839 4 C px 499 -4.544501 21 O s
470 4.476477 20 O s 25 -4.395026 2 C px
178 -4.245540 8 C pz 412 -4.197886 18 O s
Vector 256 Occ=0.000000D+00 E= 1.408875D+00
MO Center= -7.6D-02, -8.5D-02, 1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.091713 9 C s 49 -9.838537 3 C s
153 9.647090 7 C pz 53 -8.802375 3 C s
150 -8.371117 7 C s 204 7.830875 9 C s
78 6.358646 4 C s 20 6.269587 2 C s
151 -6.004738 7 C px 267 -3.307979 13 N s
Vector 257 Occ=0.000000D+00 E= 1.416842D+00
MO Center= -3.3D-02, -5.9D-02, 9.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.779329 8 C pz 78 -12.645241 4 C s
20 12.471766 2 C s 147 -11.953774 7 C px
118 -11.797122 6 C px 149 -7.675125 7 C pz
120 5.212969 6 C pz 81 4.371143 4 C pz
117 4.337377 6 C s 23 -3.904605 2 C pz
Vector 258 Occ=0.000000D+00 E= 1.418004D+00
MO Center= 3.2D-01, -1.3D-01, -4.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.771901 8 C s 117 8.565546 6 C s
149 -6.651446 7 C pz 20 -5.028354 2 C s
120 4.722215 6 C pz 147 4.616413 7 C px
23 4.387189 2 C pz 78 -4.385850 4 C s
176 -4.249315 8 C px 79 -3.802471 4 C px
Vector 259 Occ=0.000000D+00 E= 1.430482D+00
MO Center= 7.4D-01, 1.3D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 24.782173 7 C s 117 -11.092078 6 C s
175 -11.111161 8 C s 208 9.783473 9 C s
178 8.907880 8 C pz 118 -8.730209 6 C px
150 -5.784084 7 C s 153 5.157575 7 C pz
78 -4.839746 4 C s 437 4.851670 19 N s
Vector 260 Occ=0.000000D+00 E= 1.458400D+00
MO Center= -1.4D-02, -3.6D-02, 2.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 24.634229 2 C s 78 -24.486922 4 C s
175 -12.953353 8 C s 117 12.832901 6 C s
50 -10.031469 3 C px 176 8.672680 8 C px
120 8.310686 6 C pz 263 -8.133209 13 N s
350 8.140083 16 N s 21 -6.496353 2 C px
Vector 261 Occ=0.000000D+00 E= 1.465111D+00
MO Center= 2.4D-01, -1.7D-01, -4.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 17.969051 3 C s 78 -13.721134 4 C s
20 -13.616839 2 C s 117 12.881546 6 C s
175 12.806329 8 C s 146 -10.871970 7 C s
204 6.835858 9 C s 79 -3.626538 4 C px
441 -3.623103 19 N s 23 3.470164 2 C pz
Vector 262 Occ=0.000000D+00 E= 1.474322D+00
MO Center= 2.8D-01, -8.1D-02, -4.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 16.266811 7 C s 49 -12.279068 3 C s
117 -11.475747 6 C s 175 -11.491376 8 C s
350 4.615893 16 N s 263 4.574985 13 N s
21 -3.667083 2 C px 437 3.544604 19 N s
79 3.492316 4 C px 118 -3.339641 6 C px
Vector 263 Occ=0.000000D+00 E= 1.478411D+00
MO Center= 8.5D-01, 2.0D-02, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -6.313654 8 C s 117 6.059389 6 C s
50 4.994057 3 C px 81 4.526091 4 C pz
21 3.848135 2 C px 52 3.259078 3 C pz
325 -3.055608 15 O s 412 2.996767 18 O s
23 -2.652817 2 C pz 219 2.297947 9 C dxy
Vector 264 Occ=0.000000D+00 E= 1.479703D+00
MO Center= 3.5D-01, 4.3D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -23.057073 3 C s 20 22.720784 2 C s
78 22.804133 4 C s 117 -10.930654 6 C s
175 -10.704795 8 C s 153 7.084532 7 C pz
52 6.859377 3 C pz 441 5.930700 19 N s
178 -5.813301 8 C pz 23 -5.731388 2 C pz
Vector 265 Occ=0.000000D+00 E= 1.483082D+00
MO Center= -1.2D+00, 8.0D-03, 2.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.937291 7 C px 178 5.840077 8 C pz
118 4.525446 6 C px 149 3.868012 7 C pz
120 -3.087646 6 C pz 81 -2.425482 4 C pz
175 -2.401352 8 C s 20 -2.255962 2 C s
21 -2.084661 2 C px 117 1.941811 6 C s
Vector 266 Occ=0.000000D+00 E= 1.491335D+00
MO Center= -3.1D-02, 4.1D-02, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 5.604470 7 C px 117 5.221155 6 C s
178 5.005565 8 C pz 175 -4.566927 8 C s
118 4.378400 6 C px 149 3.238002 7 C pz
50 -2.654081 3 C px 120 -2.596173 6 C pz
81 -2.492573 4 C pz 21 -2.161691 2 C px
Vector 267 Occ=0.000000D+00 E= 1.499714D+00
MO Center= 6.4D-01, 3.4D-01, -1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 21.554533 6 C s 175 21.660933 8 C s
146 -20.695051 7 C s 20 -16.386009 2 C s
78 -16.373937 4 C s 49 12.586945 3 C s
149 -9.741756 7 C pz 176 -7.114795 8 C px
204 6.981340 9 C s 52 -6.779125 3 C pz
Vector 268 Occ=0.000000D+00 E= 1.525276D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.704719 9 C s 208 10.106299 9 C s
20 -5.440862 2 C s 78 -5.429037 4 C s
117 5.327989 6 C s 175 5.305193 8 C s
150 -4.163473 7 C s 81 3.900209 4 C pz
200 -3.837117 9 C s 178 3.643809 8 C pz
Vector 269 Occ=0.000000D+00 E= 1.534013D+00
MO Center= 5.8D-01, 3.4D-02, -9.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.010369 7 C s 117 -6.948301 6 C s
175 -6.973188 8 C s 149 5.044014 7 C pz
20 3.854038 2 C s 78 3.845606 4 C s
118 -3.477599 6 C px 200 3.440284 9 C s
176 3.276286 8 C px 147 -3.169543 7 C px
Vector 270 Occ=0.000000D+00 E= 1.546536D+00
MO Center= 3.4D-01, 1.2D-01, -5.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.759240 8 C pz 147 9.461531 7 C px
81 -8.760498 4 C pz 118 8.180484 6 C px
120 -7.641566 6 C pz 50 -7.077196 3 C px
21 -6.808401 2 C px 23 5.826899 2 C pz
149 5.826426 7 C pz 350 -4.368914 16 N s
Vector 271 Occ=0.000000D+00 E= 1.547155D+00
MO Center= -1.4D-01, -4.6D-02, 2.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.348350 9 C s 208 10.893190 9 C s
49 -6.597439 3 C s 437 5.765143 19 N s
146 -5.456572 7 C s 53 -5.312080 3 C s
150 -5.337641 7 C s 441 4.937769 19 N s
153 4.281431 7 C pz 200 -3.952292 9 C s
Vector 272 Occ=0.000000D+00 E= 1.577112D+00
MO Center= 6.3D-01, -5.1D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 5.809938 8 C pz 118 5.662177 6 C px
263 -5.500300 13 N s 350 5.495613 16 N s
147 4.825663 7 C px 21 -4.417978 2 C px
81 -4.390493 4 C pz 20 -4.334192 2 C s
78 4.317291 4 C s 267 3.268007 13 N s
Vector 273 Occ=0.000000D+00 E= 1.578792D+00
MO Center= -4.5D-01, 6.5D-02, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 7.175331 2 C px 118 -6.607907 6 C px
81 6.389658 4 C pz 50 6.292613 3 C px
178 -6.076097 8 C pz 147 -4.806640 7 C px
83 4.608323 4 C px 52 3.891747 3 C pz
3 -3.709674 1 H s 100 3.718939 5 H s
Vector 274 Occ=0.000000D+00 E= 1.597243D+00
MO Center= 7.3D-01, 9.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.920639 7 C pz 204 7.675298 9 C s
146 7.040182 7 C s 118 -5.508020 6 C px
117 -5.443041 6 C s 175 -5.448513 8 C s
263 -4.948221 13 N s 350 -4.962391 16 N s
147 -4.916897 7 C px 176 4.937048 8 C px
Vector 275 Occ=0.000000D+00 E= 1.606446D+00
MO Center= 2.5D-01, -9.7D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.953873 3 C px 81 11.795319 4 C pz
21 10.081485 2 C px 178 -9.582664 8 C pz
147 -8.061258 7 C px 118 -7.674597 6 C px
52 7.407045 3 C pz 23 -6.266784 2 C pz
120 5.988579 6 C pz 149 -4.983025 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.616591D+00
MO Center= 8.8D-01, -1.3D-01, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.924151 9 C s 204 14.432909 9 C s
150 -9.738232 7 C s 53 -7.892896 3 C s
146 -5.838586 7 C s 117 -5.685653 6 C s
175 -5.677698 8 C s 226 -5.085445 10 H s
182 4.769709 8 C pz 267 4.535786 13 N s
Vector 277 Occ=0.000000D+00 E= 1.633737D+00
MO Center= 1.9D-02, -3.7D-02, -2.5D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -4.772873 6 C pz 176 -4.642049 8 C px
117 4.554327 6 C s 175 -4.519641 8 C s
20 -4.089992 2 C s 78 4.077436 4 C s
263 3.868840 13 N s 350 -3.830795 16 N s
264 -2.793151 13 N px 147 2.595697 7 C px
Vector 278 Occ=0.000000D+00 E= 1.643574D+00
MO Center= -3.9D-01, -9.9D-02, 6.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.062954 6 C s 175 13.102361 8 C s
146 -12.715857 7 C s 20 -7.791603 2 C s
78 -7.782319 4 C s 149 -7.168766 7 C pz
437 -6.268816 19 N s 176 -6.022641 8 C px
120 5.264664 6 C pz 49 5.060782 3 C s
Vector 279 Occ=0.000000D+00 E= 1.658960D+00
MO Center= -2.0D-01, 1.7D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.138960 7 C s 149 10.043766 7 C pz
176 9.074226 8 C px 117 -8.563089 6 C s
175 -8.553327 8 C s 120 -6.895066 6 C pz
118 -6.612906 6 C px 208 -6.408531 9 C s
147 -6.190481 7 C px 200 6.058312 9 C s
Vector 280 Occ=0.000000D+00 E= 1.681269D+00
MO Center= -2.9D-01, -3.4D-02, 4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 11.667760 7 C s 175 -6.446492 8 C s
117 -6.396192 6 C s 49 -5.710983 3 C s
200 4.501539 9 C s 149 4.344376 7 C pz
20 4.243279 2 C s 78 4.206722 4 C s
204 -3.620548 9 C s 176 3.216692 8 C px
Vector 281 Occ=0.000000D+00 E= 1.744311D+00
MO Center= -9.9D-02, 7.4D-02, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.264215 7 C s 117 -11.225066 6 C s
175 -11.056962 8 C s 49 -10.990114 3 C s
78 7.002396 4 C s 20 6.879865 2 C s
149 4.708481 7 C pz 208 4.182991 9 C s
437 3.818909 19 N s 176 3.230749 8 C px
Vector 282 Occ=0.000000D+00 E= 1.746076D+00
MO Center= 1.8D-01, 2.9D-02, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.805411 8 C px 263 -5.595933 13 N s
350 5.591228 16 N s 20 4.823165 2 C s
120 4.841376 6 C pz 78 -4.747559 4 C s
118 3.302532 6 C px 175 -2.716341 8 C s
267 -2.615215 13 N s 117 2.600498 6 C s
Vector 283 Occ=0.000000D+00 E= 1.752654D+00
MO Center= 5.6D-01, 1.8D-02, -9.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.109454 8 C pz 147 8.455027 7 C px
118 7.820583 6 C px 50 -7.177277 3 C px
81 -7.042363 4 C pz 21 -6.437767 2 C px
149 5.322609 7 C pz 120 -4.588413 6 C pz
52 -4.457347 3 C pz 175 -3.062914 8 C s
Vector 284 Occ=0.000000D+00 E= 1.766182D+00
MO Center= 6.6D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 -6.792554 9 C s 49 6.754134 3 C s
20 -6.091295 2 C s 78 -6.121060 4 C s
146 -5.633218 7 C s 176 -4.133656 8 C px
120 4.013126 6 C pz 117 3.969010 6 C s
175 3.895160 8 C s 351 3.131170 16 N px
Vector 285 Occ=0.000000D+00 E= 1.769036D+00
MO Center= 4.7D-01, -8.9D-03, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -8.723916 8 C pz 50 8.675583 3 C px
147 -8.712273 7 C px 81 8.224965 4 C pz
21 7.816765 2 C px 118 -7.610857 6 C px
149 -5.486210 7 C pz 52 5.367735 3 C pz
120 4.354522 6 C pz 175 3.571208 8 C s
Vector 286 Occ=0.000000D+00 E= 1.793682D+00
MO Center= -4.9D-01, 3.1D-02, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 12.388702 7 C s 176 7.589934 8 C px
117 -7.333788 6 C s 175 -7.315981 8 C s
437 7.168032 19 N s 149 6.455597 7 C pz
52 -6.202512 3 C pz 120 -6.217370 6 C pz
440 -5.817007 19 N pz 208 -5.750105 9 C s
Vector 287 Occ=0.000000D+00 E= 1.810679D+00
MO Center= 3.0D-01, 4.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.872714 7 C s 208 6.829464 9 C s
204 6.184475 9 C s 149 5.616192 7 C pz
118 -5.095872 6 C px 176 4.522914 8 C px
117 -3.573299 6 C s 175 -3.584707 8 C s
178 3.538750 8 C pz 147 -3.480249 7 C px
Vector 288 Occ=0.000000D+00 E= 1.830835D+00
MO Center= 3.4D-02, -3.6D-02, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.200071 13 N s 350 -7.171640 16 N s
176 -5.740129 8 C px 120 -5.387054 6 C pz
264 -5.335903 13 N px 267 -4.915602 13 N s
354 4.887060 16 N s 353 -4.302655 16 N pz
20 -3.940803 2 C s 78 3.942451 4 C s
Vector 289 Occ=0.000000D+00 E= 1.851033D+00
MO Center= -1.1D+00, 3.7D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.247668 2 C s 78 -10.257320 4 C s
50 -10.061478 3 C px 438 7.543160 19 N px
52 -6.224471 3 C pz 466 -5.545935 20 O s
495 5.544771 21 O s 263 5.286599 13 N s
350 -5.299300 16 N s 440 4.670349 19 N pz
Vector 290 Occ=0.000000D+00 E= 1.857621D+00
MO Center= -4.8D-01, -1.2D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.825409 19 N s 350 7.102154 16 N s
263 6.758139 13 N s 354 -4.895985 16 N s
146 -4.852471 7 C s 175 4.758114 8 C s
267 -4.731849 13 N s 117 4.698220 6 C s
204 4.402717 9 C s 441 -2.883399 19 N s
Vector 291 Occ=0.000000D+00 E= 1.866594D+00
MO Center= 3.4D-01, -1.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.092227 13 N s 350 -8.786184 16 N s
50 3.860730 3 C px 81 3.699652 4 C pz
267 -3.629783 13 N s 354 3.431001 16 N s
21 3.278264 2 C px 52 2.437086 3 C pz
259 -2.244311 13 N s 346 2.182510 16 N s
Vector 292 Occ=0.000000D+00 E= 1.896294D+00
MO Center= -4.5D-01, 4.8D-02, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.949943 19 N s 146 12.992899 7 C s
350 -9.868040 16 N s 263 -9.818897 13 N s
208 -9.430909 9 C s 52 -7.993824 3 C pz
118 -6.670194 6 C px 440 -5.256950 19 N pz
176 5.082380 8 C px 441 -5.054895 19 N s
Vector 293 Occ=0.000000D+00 E= 1.920465D+00
MO Center= -4.3D-01, -9.5D-03, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.494206 2 C s 78 -8.486637 4 C s
120 5.338090 6 C pz 50 -4.508076 3 C px
176 3.982330 8 C px 178 -3.979984 8 C pz
263 -3.431959 13 N s 350 3.417190 16 N s
94 2.839238 4 C dxz 52 -2.790815 3 C pz
Vector 294 Occ=0.000000D+00 E= 1.970585D+00
MO Center= -2.5D-01, -5.6D-02, 4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.359651 2 C s 78 10.362427 4 C s
117 -10.156825 6 C s 175 -10.160500 8 C s
49 -9.706621 3 C s 146 8.164460 7 C s
208 -6.214547 9 C s 149 6.083508 7 C pz
437 5.902726 19 N s 79 5.261516 4 C px
Vector 295 Occ=0.000000D+00 E= 1.995882D+00
MO Center= 1.1D-02, -2.9D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.549190 2 C s 78 -6.500168 4 C s
50 -4.232310 3 C px 118 -3.789616 6 C px
178 -3.751070 8 C pz 350 -3.286776 16 N s
263 3.189079 13 N s 34 3.070768 2 C dxx
94 -2.971569 4 C dxz 131 2.839847 6 C dxx
Vector 296 Occ=0.000000D+00 E= 1.999905D+00
MO Center= -1.8D-01, -3.8D-04, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.408369 19 N s 204 -4.803101 9 C s
263 -4.721468 13 N s 350 -4.654910 16 N s
200 4.330429 9 C s 208 -3.964537 9 C s
120 -3.579800 6 C pz 160 -3.211833 7 C dxx
165 -3.120857 7 C dzz 78 3.037634 4 C s
Vector 297 Occ=0.000000D+00 E= 2.040510D+00
MO Center= -1.2D-01, 1.3D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.555390 7 C s 208 -7.327880 9 C s
118 -5.627921 6 C px 178 4.976313 8 C pz
65 -4.741570 3 C dxz 36 -3.968851 2 C dxz
437 3.635718 19 N s 52 -3.537122 3 C pz
53 3.526439 3 C s 150 3.433299 7 C s
Vector 298 Occ=0.000000D+00 E= 2.049951D+00
MO Center= 4.5D-01, -6.7D-02, -7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.043171 2 C s 78 -9.047832 4 C s
120 6.080765 6 C pz 176 5.117264 8 C px
50 -4.589475 3 C px 263 -4.324272 13 N s
350 4.335430 16 N s 147 -3.800621 7 C px
178 -3.323614 8 C pz 52 -2.820267 3 C pz
Vector 299 Occ=0.000000D+00 E= 2.058900D+00
MO Center= -1.6D+00, 4.5D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
455 1.529360 19 N dyz 510 -1.323466 21 O dxy
55 1.256288 3 C py 481 1.195226 20 O dxy
437 1.152094 19 N s 443 -1.035485 19 N py
67 0.956696 3 C dyz 439 0.938931 19 N py
452 -0.943104 19 N dxy 49 -0.930624 3 C s
Vector 300 Occ=0.000000D+00 E= 2.079940D+00
MO Center= 6.9D-01, -5.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.139894 8 C pz 118 3.550936 6 C px
20 -3.135919 2 C s 78 3.126254 4 C s
147 3.060439 7 C px 133 2.136038 6 C dxz
120 -2.115855 6 C pz 149 1.900610 7 C pz
81 -1.868311 4 C pz 350 -1.769083 16 N s
Vector 301 Occ=0.000000D+00 E= 2.085183D+00
MO Center= 4.0D-01, -3.6D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.702501 7 C s 65 3.284365 3 C dxz
117 -3.079340 6 C s 175 -3.079023 8 C s
36 2.504847 2 C dxz 441 -2.204780 19 N s
49 2.103136 3 C s 118 -1.916534 6 C px
92 1.792464 4 C dxx 2 -1.775775 1 H s
Vector 302 Occ=0.000000D+00 E= 2.117771D+00
MO Center= 2.2D-01, 6.6D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.710908 2 C s 78 10.710291 4 C s
49 -8.135854 3 C s 437 -6.215970 19 N s
52 5.391172 3 C pz 117 -5.396786 6 C s
175 -5.400791 8 C s 65 -5.136380 3 C dxz
178 -4.568929 8 C pz 23 -4.439459 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.132925D+00
MO Center= 2.2D-01, -5.7D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.739986 13 N s 350 -7.741928 16 N s
2 -4.168042 1 H s 99 4.170716 5 H s
92 -3.934927 4 C dxx 117 -3.504186 6 C s
175 3.493877 8 C s 189 -3.398183 8 C dxx
39 3.201233 2 C dzz 36 3.140851 2 C dxz
Vector 304 Occ=0.000000D+00 E= 2.179445D+00
MO Center= -1.4D-01, -2.6D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -6.078537 3 C dxz 2 5.817179 1 H s
99 5.814743 5 H s 146 -5.749700 7 C s
92 -5.487503 4 C dxx 36 -5.411269 2 C dxz
441 4.842376 19 N s 49 -4.447845 3 C s
39 -4.195245 2 C dzz 68 4.075169 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.234954D+00
MO Center= -9.1D-01, 9.4D-03, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.172536 13 N s 354 -2.176582 16 N s
263 2.053880 13 N s 350 -1.932538 16 N s
452 -1.898162 19 N dxy 133 -1.824718 6 C dxz
189 1.812504 8 C dxx 296 -1.734377 14 O s
383 1.716040 17 O s 369 1.706371 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.245162D+00
MO Center= 5.2D-01, -3.7D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.515715 16 N s 263 6.467003 13 N s
204 -4.313354 9 C s 153 4.112376 7 C pz
208 3.797423 9 C s 367 -2.875016 16 N dyy
280 -2.804780 13 N dyy 346 -2.720008 16 N s
277 -2.697841 13 N dxx 259 -2.682784 13 N s
Vector 307 Occ=0.000000D+00 E= 2.268060D+00
MO Center= 6.3D-02, 2.3D-02, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.812495 2 C s 78 -4.801673 4 C s
117 3.285844 6 C s 175 -3.268347 8 C s
133 -2.683551 6 C dxz 120 2.649834 6 C pz
189 2.289634 8 C dxx 176 2.091828 8 C px
2 2.053200 1 H s 92 2.057577 4 C dxx
Vector 308 Occ=0.000000D+00 E= 2.283609D+00
MO Center= 3.2D-01, 6.9D-02, -5.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.650899 13 N s 354 3.654822 16 N s
136 3.538593 6 C dzz 92 -3.163338 4 C dxx
189 -3.155715 8 C dxx 2 -3.133774 1 H s
99 3.127007 5 H s 39 2.949588 2 C dzz
364 -2.343620 16 N dxx 191 2.268073 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.318688D+00
MO Center= -6.6D-01, -5.5D-02, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.635431 9 C s 437 -7.139633 19 N s
146 -5.157313 7 C s 53 -4.425799 3 C s
150 -4.346887 7 C s 441 -4.227425 19 N s
153 3.524168 7 C pz 456 3.266209 19 N dzz
451 3.166881 19 N dxx 68 -2.830359 3 C dzz
Vector 310 Occ=0.000000D+00 E= 2.319817D+00
MO Center= 3.7D-01, -9.4D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.787933 8 C px 267 -2.509323 13 N s
354 2.502436 16 N s 117 2.357321 6 C s
175 -2.367064 8 C s 124 2.223271 6 C pz
263 -2.171239 13 N s 350 2.157476 16 N s
191 -2.114899 8 C dxz 122 1.870855 6 C px
Vector 311 Occ=0.000000D+00 E= 2.413240D+00
MO Center= 2.0D-01, -2.3D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.410296 7 C s 149 -6.423962 7 C pz
49 6.063365 3 C s 117 5.867816 6 C s
175 5.861269 8 C s 350 5.330909 16 N s
65 5.303487 3 C dxz 263 5.326249 13 N s
36 4.987198 2 C dxz 20 -4.925979 2 C s
Vector 312 Occ=0.000000D+00 E= 2.462330D+00
MO Center= 3.8D-01, 2.0D-01, -6.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.810808 7 C dxz 133 5.333021 6 C dxz
208 4.441016 9 C s 292 4.073611 14 O s
379 4.077148 17 O s 191 3.059413 8 C dxz
437 -2.992621 19 N s 194 -2.959510 8 C dzz
354 2.528203 16 N s 52 2.512836 3 C pz
Vector 313 Occ=0.000000D+00 E= 2.485568D+00
MO Center= 7.8D-01, -1.9D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.153430 13 N s 354 -5.150108 16 N s
321 5.009802 15 O s 408 -4.992542 18 O s
117 3.954494 6 C s 175 -3.971305 8 C s
292 3.784576 14 O s 379 -3.782400 17 O s
263 -3.606492 13 N s 350 3.594962 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498827D+00
MO Center= -1.8D+00, 2.7D-02, 2.9D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.890217 19 N s 208 7.950896 9 C s
466 -6.973257 20 O s 495 -6.977621 21 O s
153 5.272007 7 C pz 441 -5.045347 19 N s
53 -4.261149 3 C s 496 -3.773390 21 O px
150 -3.621326 7 C s 151 -3.276054 7 C px
Vector 315 Occ=0.000000D+00 E= 2.515191D+00
MO Center= 3.7D-01, 5.2D-03, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.230315 7 C dxz 133 5.171279 6 C dxz
208 4.738544 9 C s 194 -4.223572 8 C dzz
36 -3.858467 2 C dxz 321 -3.634346 15 O s
408 -3.638626 18 O s 264 3.430623 13 N px
176 3.358712 8 C px 97 3.254987 4 C dzz
Vector 316 Occ=0.000000D+00 E= 2.522315D+00
MO Center= 6.8D-01, -2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.088900 15 O s 408 5.094354 18 O s
292 -3.412838 14 O s 379 -3.416752 17 O s
266 2.948439 13 N pz 352 2.859981 16 N py
265 2.810126 13 N py 353 2.390472 16 N pz
411 2.202018 18 O pz 325 2.033653 15 O s
Vector 317 Occ=0.000000D+00 E= 2.533908D+00
MO Center= 5.3D-01, 9.2D-02, -8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.669093 14 O s 379 -5.662922 17 O s
321 -4.675186 15 O s 408 4.659538 18 O s
266 -3.828591 13 N pz 352 3.468503 16 N py
265 -3.308609 13 N py 351 -3.209073 16 N px
325 -2.873348 15 O s 412 2.864197 18 O s
Vector 318 Occ=0.000000D+00 E= 2.559111D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.758403 20 O s 495 8.742613 21 O s
438 8.339866 19 N px 50 -6.930551 3 C px
20 5.438399 2 C s 78 -5.444069 4 C s
440 5.164582 19 N pz 496 4.502351 21 O px
52 -4.286381 3 C pz 469 4.033914 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.596463D+00
MO Center= -1.7D-01, 1.5D-02, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.721884 9 C s 153 3.235150 7 C pz
321 2.759198 15 O s 408 2.765976 18 O s
53 -2.453352 3 C s 150 -2.388933 7 C s
379 -2.116697 17 O s 78 2.101548 4 C s
20 2.090661 2 C s 292 -2.092240 14 O s
Vector 320 Occ=0.000000D+00 E= 2.629816D+00
MO Center= 6.4D-01, -6.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 4.470316 16 N s 267 4.434554 13 N s
146 -2.985847 7 C s 379 2.417091 17 O s
292 2.399559 14 O s 437 -2.068518 19 N s
194 -1.980672 8 C dzz 412 -1.950588 18 O s
325 -1.934474 15 O s 264 -1.810735 13 N px
Vector 321 Occ=0.000000D+00 E= 2.635289D+00
MO Center= 5.7D-01, -1.7D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.615379 13 N s 354 -5.592358 16 N s
147 4.139210 7 C px 178 3.053546 8 C pz
120 -2.803408 6 C pz 149 2.547295 7 C pz
325 -2.146983 15 O s 412 2.137469 18 O s
20 -2.119669 2 C s 78 2.111472 4 C s
Vector 322 Occ=0.000000D+00 E= 2.666085D+00
MO Center= -7.9D-01, 6.8D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.238598 2 C dxz 438 -3.500740 19 N px
466 3.186246 20 O s 495 -3.193369 21 O s
65 3.042129 3 C dxz 68 3.040533 3 C dzz
63 -3.022335 3 C dxx 50 2.967150 3 C px
92 -2.924887 4 C dxx 16 2.605164 2 C s
Vector 323 Occ=0.000000D+00 E= 2.719829D+00
MO Center= -1.6D+00, 4.7D-02, 2.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.081026 19 N s 146 5.000944 7 C s
49 -4.220164 3 C s 437 4.149644 19 N s
149 3.746231 7 C pz 453 3.655724 19 N dxz
65 -3.618630 3 C dxz 118 -3.410534 6 C px
176 3.307764 8 C px 470 -3.297944 20 O s
Vector 324 Occ=0.000000D+00 E= 2.794752D+00
MO Center= 1.2D+00, -9.0D-02, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.035134 2 C s 78 9.037881 4 C s
117 -5.882968 6 C s 175 -5.867803 8 C s
23 -4.648290 2 C pz 52 4.454141 3 C pz
437 -4.280863 19 N s 49 -4.244055 3 C s
79 4.044616 4 C px 120 -3.672494 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.811479D+00
MO Center= -4.6D-01, 2.5D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.681973 13 N s 354 -1.683630 16 N s
412 1.246124 18 O s 325 -1.231896 15 O s
18 -1.223329 2 C py 76 1.224082 4 C py
263 1.154144 13 N s 350 -1.141950 16 N s
180 -1.038607 8 C px 81 1.023894 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.834598D+00
MO Center= 1.0D+00, 1.5D-01, -1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
235 3.322042 11 H s 245 -3.219382 12 H s
205 3.003452 9 C px 147 -2.174260 7 C px
379 -2.005123 17 O s 207 1.878889 9 C pz
118 -1.741803 6 C px 292 1.725597 14 O s
351 -1.690414 16 N px 350 -1.668792 16 N s
Vector 327 Occ=0.000000D+00 E= 2.836098D+00
MO Center= -1.3D-01, -1.0D-02, 3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.528356 7 C s 20 -2.182939 2 C s
78 -2.101130 4 C s 178 1.978669 8 C pz
292 -1.903973 14 O s 118 -1.881792 6 C px
149 1.648566 7 C pz 379 -1.625410 17 O s
321 1.530345 15 O s 204 1.488839 9 C s
Vector 328 Occ=0.000000D+00 E= 2.889709D+00
MO Center= 2.7D-01, -8.0D-03, -4.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.937915 13 N s 354 2.936612 16 N s
325 -2.656326 15 O s 412 -2.656287 18 O s
20 -2.408073 2 C s 78 -2.407217 4 C s
204 2.332730 9 C s 49 2.090250 3 C s
52 -1.347768 3 C pz 144 1.333003 7 C py
Vector 329 Occ=0.000000D+00 E= 2.930605D+00
MO Center= 3.9D-01, 4.8D-02, -6.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.189058 13 N s 354 -2.182750 16 N s
20 -1.639978 2 C s 78 1.625079 4 C s
325 -1.589223 15 O s 412 1.584091 18 O s
178 1.455092 8 C pz 147 1.329251 7 C px
50 1.304793 3 C px 235 1.162397 11 H s
Vector 330 Occ=0.000000D+00 E= 2.981060D+00
MO Center= -4.4D-01, 3.8D-02, 7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.899927 2 C s 78 -6.888772 4 C s
79 -5.326938 4 C px 176 4.441546 8 C px
2 4.357336 1 H s 99 -4.357668 5 H s
23 -4.180670 2 C pz 117 3.948736 6 C s
175 -3.957743 8 C s 470 -3.668979 20 O s
Vector 331 Occ=0.000000D+00 E= 3.027475D+00
MO Center= -6.1D-02, 2.0D-03, 9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.077012 19 N px 470 -1.794069 20 O s
499 1.796651 21 O s 191 -1.613037 8 C dxz
292 -1.555184 14 O s 379 1.556451 17 O s
178 1.544482 8 C pz 120 -1.505368 6 C pz
20 -1.438450 2 C s 78 1.445043 4 C s
Vector 332 Occ=0.000000D+00 E= 3.060787D+00
MO Center= 8.5D-01, 1.9D-02, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.634963 9 C s 20 -5.985017 2 C s
78 -5.989662 4 C s 267 -5.098031 13 N s
354 -5.066847 16 N s 150 -4.960728 7 C s
53 -4.915806 3 C s 117 4.415150 6 C s
175 4.417844 8 C s 153 3.799279 7 C pz
Vector 333 Occ=0.000000D+00 E= 3.076987D+00
MO Center= -8.3D-02, 1.8D-02, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -1.023837 7 C py 55 0.988032 3 C py
117 -0.986709 6 C s 175 -0.983135 8 C s
152 -0.969691 7 C py 93 -0.916835 4 C dxy
47 0.886522 3 C py 26 -0.822835 2 C py
84 -0.826839 4 C py 20 0.806812 2 C s
Vector 334 Occ=0.000000D+00 E= 3.080199D+00
MO Center= 2.5D-01, -3.6D-03, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.265818 16 N s 267 5.229116 13 N s
412 3.652642 18 O s 325 -3.628019 15 O s
383 2.471268 17 O s 296 -2.456172 14 O s
408 -2.383695 18 O s 321 2.367528 15 O s
180 -2.189303 8 C px 263 1.796563 13 N s
Vector 335 Occ=0.000000D+00 E= 3.137068D+00
MO Center= 6.9D-01, -6.1D-02, -1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.168102 9 C s 208 3.254360 9 C s
149 3.061518 7 C pz 175 2.696399 8 C s
20 -2.679622 2 C s 78 -2.631695 4 C s
117 2.584642 6 C s 146 1.998836 7 C s
118 -1.958653 6 C px 325 -1.959490 15 O s
Vector 336 Occ=0.000000D+00 E= 3.139707D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.265041 18 O s 325 5.212451 15 O s
117 4.951256 6 C s 175 -4.890500 8 C s
408 4.220011 18 O s 321 -4.175105 15 O s
147 3.611003 7 C px 178 3.207396 8 C pz
118 3.117020 6 C px 21 -2.497485 2 C px
Vector 337 Occ=0.000000D+00 E= 3.143812D+00
MO Center= 5.3D-01, -9.9D-02, -8.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.741196 19 N s 208 5.000070 9 C s
146 3.498050 7 C s 204 -3.391503 9 C s
470 -3.089662 20 O s 499 -3.070766 21 O s
153 3.007923 7 C pz 225 2.851964 10 H s
150 -2.606531 7 C s 53 -2.323890 3 C s
Vector 338 Occ=0.000000D+00 E= 3.160192D+00
MO Center= -4.3D-01, 6.3D-03, 6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.546694 19 N s 149 -3.691018 7 C pz
204 -3.572235 9 C s 117 3.385033 6 C s
175 3.385591 8 C s 499 -3.276816 21 O s
470 -3.258355 20 O s 146 -2.648474 7 C s
133 -2.536143 6 C dxz 162 -2.517299 7 C dxz
Vector 339 Occ=0.000000D+00 E= 3.192393D+00
MO Center= 3.9D-01, 6.4D-03, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.774812 7 C s 204 3.550964 9 C s
149 3.496522 7 C pz 441 3.354628 19 N s
225 -2.863023 10 H s 147 -2.191952 7 C px
470 -2.151784 20 O s 499 -2.099333 21 O s
153 2.046994 7 C pz 133 -1.891643 6 C dxz
Vector 340 Occ=0.000000D+00 E= 3.194683D+00
MO Center= 3.8D-01, 5.2D-01, -5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.671400 14 O s 383 9.659851 17 O s
292 -7.653586 14 O s 379 -7.646281 17 O s
267 -5.177355 13 N s 354 -5.163162 16 N s
441 4.457498 19 N s 325 -3.971341 15 O s
412 -3.973651 18 O s 270 -3.484831 13 N pz
Vector 341 Occ=0.000000D+00 E= 3.205253D+00
MO Center= 3.0D-02, 5.1D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.084554 14 O s 383 -9.096622 17 O s
292 -7.825836 14 O s 379 7.827777 17 O s
267 -5.186469 13 N s 354 5.201974 16 N s
270 -3.995386 13 N pz 355 -3.847248 16 N px
356 3.492913 16 N py 470 -3.258461 20 O s
Vector 342 Occ=0.000000D+00 E= 3.232001D+00
MO Center= 7.3D-01, -3.7D-01, -1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.443209 15 O s 412 6.447573 18 O s
321 -5.652406 15 O s 408 -5.648016 18 O s
267 -5.033571 13 N s 354 -5.011930 16 N s
146 3.185255 7 C s 204 3.109704 9 C s
208 -2.689263 9 C s 149 2.603950 7 C pz
Vector 343 Occ=0.000000D+00 E= 3.244581D+00
MO Center= -9.8D-01, -4.2D-04, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 11.163806 20 O s 499 -11.206070 21 O s
442 -8.095432 19 N px 495 7.417132 21 O s
466 -7.374546 20 O s 444 -5.005348 19 N pz
25 -3.426901 2 C px 85 -3.261325 4 C pz
325 3.012144 15 O s 412 -3.015540 18 O s
Vector 344 Occ=0.000000D+00 E= 3.250689D+00
MO Center= -4.9D-01, 4.8D-02, 8.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.727756 20 O s 499 -8.507591 21 O s
466 -6.510143 20 O s 495 6.245928 21 O s
442 -5.957467 19 N px 296 4.131921 14 O s
383 -4.027160 17 O s 444 -3.722816 19 N pz
175 -3.550657 8 C s 117 3.483333 6 C s
Vector 345 Occ=0.000000D+00 E= 3.251264D+00
MO Center= -3.1D-01, 2.8D-02, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.482028 3 C s 441 3.488367 19 N s
495 3.198456 21 O s 412 2.731989 18 O s
466 2.701773 20 O s 499 -2.713592 21 O s
408 -2.483396 18 O s 325 2.412519 15 O s
321 -2.288619 15 O s 146 -2.147476 7 C s
Vector 346 Occ=0.000000D+00 E= 3.263807D+00
MO Center= -5.2D-01, 4.6D-02, 8.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 4.071211 4 C s 20 3.932366 2 C s
49 -3.169353 3 C s 175 -2.423783 8 C s
117 -2.382876 6 C s 208 2.320667 9 C s
153 2.279217 7 C pz 85 2.097850 4 C pz
124 -2.055451 6 C pz 150 -1.843745 7 C s
Vector 347 Occ=0.000000D+00 E= 3.264214D+00
MO Center= 2.0D-01, -4.8D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -3.591560 21 O s 470 3.360969 20 O s
442 -2.677882 19 N px 408 2.439105 18 O s
412 -2.391353 18 O s 321 -2.195188 15 O s
325 2.138020 15 O s 495 2.100175 21 O s
466 -1.885848 20 O s 25 -1.698495 2 C px
Vector 348 Occ=0.000000D+00 E= 3.278689D+00
MO Center= 8.9D-01, -1.4D-01, -1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 7.987574 15 O s 412 -7.981311 18 O s
321 -6.490117 15 O s 408 6.486933 18 O s
267 -5.778324 13 N s 354 5.771312 16 N s
117 -4.723178 6 C s 175 4.713950 8 C s
147 -4.189116 7 C px 180 3.522712 8 C px
Vector 349 Occ=0.000000D+00 E= 3.289486D+00
MO Center= -6.5D-01, 3.2D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 12.265754 19 N s 208 7.572478 9 C s
20 -6.781024 2 C s 78 -6.788752 4 C s
470 -5.767195 20 O s 499 -5.768409 21 O s
204 5.404455 9 C s 466 5.160585 20 O s
495 5.165885 21 O s 56 -4.403033 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.318574D+00
MO Center= 3.9D-01, -1.6D-02, -6.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.049576 6 C s 175 -5.027751 8 C s
20 -3.688056 2 C s 78 3.667296 4 C s
296 -2.896895 14 O s 383 2.910046 17 O s
147 2.708910 7 C px 408 2.367033 18 O s
412 -2.363313 18 O s 321 -2.339577 15 O s
Vector 351 Occ=0.000000D+00 E= 3.347385D+00
MO Center= 1.1D+00, -2.8D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.686001 15 O s 408 5.679784 18 O s
175 4.820170 8 C s 117 4.795584 6 C s
325 -4.811300 15 O s 412 -4.809521 18 O s
225 4.607000 10 H s 49 4.504621 3 C s
78 -4.384890 4 C s 20 -4.348521 2 C s
Vector 352 Occ=0.000000D+00 E= 3.355155D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.918988 2 C s 78 6.921016 4 C s
49 -5.848250 3 C s 117 -5.722308 6 C s
175 -5.705998 8 C s 441 -5.549700 19 N s
146 5.127225 7 C s 79 3.490830 4 C px
56 3.017319 3 C pz 23 -2.887585 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.381777D+00
MO Center= 8.7D-02, -3.0D-02, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.221281 7 C s 49 8.129874 3 C s
204 5.664789 9 C s 208 4.819582 9 C s
20 -3.758795 2 C s 78 -3.721936 4 C s
441 -2.912876 19 N s 53 -2.611412 3 C s
79 -2.251022 4 C px 45 -1.932096 3 C s
Vector 354 Occ=0.000000D+00 E= 3.404431D+00
MO Center= -5.4D-02, 1.8D-02, -5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.731273 3 C px 81 3.725857 4 C pz
78 3.664915 4 C s 52 3.193120 3 C pz
49 -2.882763 3 C s 118 -2.782580 6 C px
146 2.644092 7 C s 21 2.564845 2 C px
178 -1.893394 8 C pz 175 -1.734893 8 C s
Vector 355 Occ=0.000000D+00 E= 3.404680D+00
MO Center= 7.8D-02, 2.1D-02, 2.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 12.593668 3 C s 146 -11.569686 7 C s
20 -7.090580 2 C s 204 6.822778 9 C s
208 6.550569 9 C s 78 -6.141893 4 C s
21 3.954016 2 C px 79 -3.716749 4 C px
354 3.366754 16 N s 267 3.256832 13 N s
Vector 356 Occ=0.000000D+00 E= 3.440357D+00
MO Center= -4.2D-01, 3.5D-02, 6.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.129657 2 C s 78 -6.119711 4 C s
117 3.474313 6 C s 175 -3.477915 8 C s
470 3.211092 20 O s 499 -3.218091 21 O s
466 -2.815141 20 O s 495 2.820772 21 O s
180 2.798200 8 C px 25 -2.783364 2 C px
Vector 357 Occ=0.000000D+00 E= 3.445386D+00
MO Center= 9.9D-02, 3.3D-02, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.585990 3 C px 81 3.068847 4 C pz
21 2.727936 2 C px 178 -2.459689 8 C pz
117 2.420008 6 C s 175 -2.395204 8 C s
52 2.204614 3 C pz 118 -2.123988 6 C px
267 1.820025 13 N s 296 -1.803013 14 O s
Vector 358 Occ=0.000000D+00 E= 3.470987D+00
MO Center= -8.9D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.424946 3 C px 20 -4.112792 2 C s
23 -4.132207 2 C pz 78 4.090956 4 C s
438 -3.378457 19 N px 52 3.341439 3 C pz
117 3.336320 6 C s 175 -3.350528 8 C s
79 -3.145730 4 C px 81 2.974782 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.483001D+00
MO Center= 4.9D-01, -4.8D-03, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.281452 9 C s 146 -4.566475 7 C s
149 3.175200 7 C pz 49 2.275302 3 C s
437 2.198034 19 N s 52 -2.159801 3 C pz
147 -2.014063 7 C px 142 1.499998 7 C s
191 -1.490615 8 C dxz 267 1.442425 13 N s
Vector 360 Occ=0.000000D+00 E= 3.494708D+00
MO Center= 2.1D-02, 3.2D-02, -3.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.731529 3 C s 20 12.611656 2 C s
78 12.612040 4 C s 117 -11.650401 6 C s
175 -11.662914 8 C s 146 10.095525 7 C s
52 7.199864 3 C pz 79 7.188344 4 C px
208 6.546557 9 C s 23 -6.176561 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.537436D+00
MO Center= 1.4D-01, 3.8D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.120670 6 C s 175 -3.106886 8 C s
20 2.421289 2 C s 78 -2.426357 4 C s
120 1.521768 6 C pz 23 -1.514101 2 C pz
39 1.327527 2 C dzz 94 1.271506 4 C dxz
176 1.154621 8 C px 79 -1.136946 4 C px
Vector 362 Occ=0.000000D+00 E= 3.541707D+00
MO Center= 3.1D-01, -1.3D-02, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.273036 6 C s 175 6.267703 8 C s
208 -6.279597 9 C s 204 -5.554039 9 C s
149 -4.978748 7 C pz 146 -4.442638 7 C s
20 -4.034023 2 C s 78 -4.011725 4 C s
437 3.321200 19 N s 176 -3.286577 8 C px
Vector 363 Occ=0.000000D+00 E= 3.551472D+00
MO Center= 3.1D-02, -1.1D-02, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.931501 9 C s 204 4.515349 9 C s
149 3.196958 7 C pz 53 -2.717136 3 C s
150 -2.669455 7 C s 153 2.655272 7 C pz
78 2.573769 4 C s 20 2.553844 2 C s
175 -2.436579 8 C s 49 -2.407829 3 C s
Vector 364 Occ=0.000000D+00 E= 3.559351D+00
MO Center= 4.8D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.553514 14 O s 379 -1.550188 17 O s
267 1.241844 13 N s 245 1.223330 12 H s
354 -1.207551 16 N s 205 -1.200572 9 C px
235 -1.201275 11 H s 64 -1.163600 3 C dxy
201 -1.015739 9 C px 161 -0.964657 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.562972D+00
MO Center= 4.3D-01, 4.0D-02, -6.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.766789 7 C pz 204 7.130740 9 C s
117 -6.569034 6 C s 175 -6.575149 8 C s
20 6.012584 2 C s 78 6.026578 4 C s
176 5.208387 8 C px 147 -4.799583 7 C px
120 -4.603515 6 C pz 49 -4.400291 3 C s
Vector 366 Occ=0.000000D+00 E= 3.589384D+00
MO Center= -1.4D-01, 3.8D-02, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.165950 3 C s 20 -3.380619 2 C s
78 -3.370330 4 C s 117 2.156885 6 C s
175 2.138614 8 C s 149 -1.923764 7 C pz
325 1.917059 15 O s 412 1.907482 18 O s
79 -1.718940 4 C px 120 1.659499 6 C pz
Vector 367 Occ=0.000000D+00 E= 3.611705D+00
MO Center= 3.3D-01, -1.1D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.658802 6 C s 175 -2.653758 8 C s
147 2.352693 7 C px 78 -1.899729 4 C s
292 1.886230 14 O s 379 -1.884018 17 O s
20 1.870948 2 C s 149 1.437317 7 C pz
2 -1.411717 1 H s 99 1.410538 5 H s
Vector 368 Occ=0.000000D+00 E= 3.615037D+00
MO Center= 4.2D-01, 6.1D-02, -6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.662832 3 C s 204 -4.796283 9 C s
20 -4.724105 2 C s 78 -4.716309 4 C s
149 -3.516557 7 C pz 208 -3.107919 9 C s
21 2.758910 2 C px 225 2.639140 10 H s
52 -2.618403 3 C pz 206 2.407683 9 C py
Vector 369 Occ=0.000000D+00 E= 3.659650D+00
MO Center= 1.2D-01, 1.8D-02, -1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.309050 6 C s 175 7.321758 8 C s
208 -6.878545 9 C s 149 -6.220316 7 C pz
204 -5.655388 9 C s 20 -5.374899 2 C s
78 -5.369073 4 C s 146 -5.191749 7 C s
120 4.775112 6 C pz 176 -4.705254 8 C px
Vector 370 Occ=0.000000D+00 E= 3.681413D+00
MO Center= 6.5D-01, 2.0D-03, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.701620 9 C px 325 -2.511668 15 O s
412 2.509564 18 O s 235 2.219080 11 H s
245 -2.207012 12 H s 270 -2.028907 13 N pz
219 1.978850 9 C dxy 355 -1.725440 16 N px
207 1.677183 9 C pz 201 1.611363 9 C px
Vector 371 Occ=0.000000D+00 E= 3.686637D+00
MO Center= 8.2D-02, 3.3D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.493187 7 C s 117 -7.428862 6 C s
175 -7.430752 8 C s 20 5.184713 2 C s
78 5.204856 4 C s 208 -4.855606 9 C s
49 -3.000673 3 C s 149 2.994389 7 C pz
176 2.942788 8 C px 23 -2.922942 2 C pz
Vector 372 Occ=0.000000D+00 E= 3.711858D+00
MO Center= 6.9D-01, 2.3D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.251447 13 N s 354 -3.256982 16 N s
235 2.210769 11 H s 245 -2.213783 12 H s
180 -2.183367 8 C px 20 -2.135154 2 C s
78 2.099560 4 C s 122 -1.978817 6 C px
131 -1.973783 6 C dxx 120 -1.805480 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.775757D+00
MO Center= -1.2D+00, 4.0D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.347769 7 C s 175 -4.158217 8 C s
117 -4.108438 6 C s 20 3.247611 2 C s
208 -3.163319 9 C s 78 3.022816 4 C s
49 -2.450988 3 C s 79 1.820765 4 C px
53 1.710473 3 C s 441 -1.709264 19 N s
Vector 374 Occ=0.000000D+00 E= 3.781549D+00
MO Center= 3.5D-01, 3.5D-02, -5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.111175 4 C s 20 2.902489 2 C s
178 -2.566427 8 C pz 118 -2.272844 6 C px
147 -1.665822 7 C px 97 -1.635135 4 C dzz
2 -1.582838 1 H s 99 1.525017 5 H s
412 -1.514602 18 O s 193 1.505018 8 C dyz
Vector 375 Occ=0.000000D+00 E= 3.811854D+00
MO Center= 2.2D-01, 4.5D-02, -3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -4.704883 4 C s 20 4.665637 2 C s
147 -4.329953 7 C px 178 -4.145473 8 C pz
118 -3.768781 6 C px 149 -2.733082 7 C pz
50 -2.681110 3 C px 34 2.441020 2 C dxx
97 -2.135590 4 C dzz 354 -2.125472 16 N s
Vector 376 Occ=0.000000D+00 E= 3.814885D+00
MO Center= 5.7D-01, 2.0D-02, -9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.123106 7 C s 117 -5.524875 6 C s
175 -5.527944 8 C s 149 5.112106 7 C pz
118 -4.296524 6 C px 153 -3.701381 7 C pz
176 3.249878 8 C px 147 -3.189729 7 C px
178 3.101207 8 C pz 204 2.851493 9 C s
Vector 377 Occ=0.000000D+00 E= 3.831547D+00
MO Center= -5.3D-03, 2.0D-03, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.444923 4 C dxz 63 2.326866 3 C dxx
65 -2.319609 3 C dxz 68 -2.323446 3 C dzz
442 -2.056955 19 N px 21 1.869045 2 C px
17 1.838853 2 C px 470 1.819560 20 O s
499 -1.820699 21 O s 81 1.643327 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.879400D+00
MO Center= 5.8D-01, -2.0D-02, -9.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.169996 7 C s 49 -7.360610 3 C s
117 -7.168437 6 C s 175 -7.156267 8 C s
20 7.114765 2 C s 78 7.117671 4 C s
208 -4.172323 9 C s 79 3.528715 4 C px
23 -3.358721 2 C pz 52 2.634203 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.908056D+00
MO Center= 1.3D+00, 1.4D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -4.612777 8 C s 117 4.586208 6 C s
147 3.823831 7 C px 118 3.313212 6 C px
178 2.788791 8 C pz 20 2.645286 2 C s
78 -2.620343 4 C s 149 2.374205 7 C pz
50 -1.937285 3 C px 176 1.842027 8 C px
Vector 380 Occ=0.000000D+00 E= 3.929747D+00
MO Center= 8.2D-02, 1.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 17.786665 7 C s 117 -15.845508 6 C s
175 -15.841493 8 C s 49 -13.488338 3 C s
20 10.987371 2 C s 78 10.989276 4 C s
149 7.721573 7 C pz 208 7.234614 9 C s
176 5.334694 8 C px 133 -4.787014 6 C dxz
Vector 381 Occ=0.000000D+00 E= 3.946164D+00
MO Center= -6.1D-01, 2.4D-02, 9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -1.027430 6 C s 175 -1.027864 8 C s
20 0.945463 2 C s 78 0.948828 4 C s
103 -0.827814 5 H py 6 -0.821474 1 H py
9 0.737559 1 H py 106 0.731851 5 H py
152 -0.684505 7 C py 93 0.597448 4 C dxy
Vector 382 Occ=0.000000D+00 E= 3.948896D+00
MO Center= -6.2D-01, 5.1D-02, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.798601 1 H py 103 -0.794477 5 H py
93 0.788387 4 C dxy 9 -0.732699 1 H py
106 0.724270 5 H py 87 -0.686768 4 C dxy
38 0.674709 2 C dyz 118 0.664629 6 C px
50 -0.611182 3 C px 32 -0.584264 2 C dyz
Vector 383 Occ=0.000000D+00 E= 3.989987D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.958751 2 C s 78 9.962593 4 C s
117 -9.992095 6 C s 175 -9.991183 8 C s
49 -9.489840 3 C s 146 8.526194 7 C s
208 7.289506 9 C s 149 4.793436 7 C pz
176 4.725529 8 C px 120 -4.391987 6 C pz
Vector 384 Occ=0.000000D+00 E= 3.999214D+00
MO Center= 3.4D-01, 6.7D-02, -5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.164970 2 C s 78 -4.134682 4 C s
147 -3.477770 7 C px 178 -3.003990 8 C pz
191 2.628398 8 C dxz 118 -2.273418 6 C px
120 2.160190 6 C pz 149 -2.151287 7 C pz
94 2.086435 4 C dxz 131 -1.874919 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.007666D+00
MO Center= 2.9D-01, 5.5D-02, -4.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 11.397027 3 C s 20 -9.712908 2 C s
78 -9.724455 4 C s 117 5.166297 6 C s
175 5.165752 8 C s 65 -4.427895 3 C dxz
79 -3.261895 4 C px 23 3.229932 2 C pz
45 -2.840071 3 C s 36 -2.807887 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.040046D+00
MO Center= 3.6D-01, 1.2D-01, -5.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.991815 7 C s 117 -2.201226 6 C s
175 -2.196124 8 C s 65 -2.141906 3 C dxz
162 -1.990913 7 C dxz 208 1.862837 9 C s
21 -1.689051 2 C px 81 1.663706 4 C pz
118 -1.571198 6 C px 124 1.422347 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.049848D+00
MO Center= 5.0D-01, 1.9D-01, -8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.612812 2 C s 78 -7.614205 4 C s
117 4.352242 6 C s 175 -4.349911 8 C s
50 -3.678002 3 C px 52 -2.276336 3 C pz
16 -2.238861 2 C s 74 2.239935 4 C s
92 1.927796 4 C dxx 36 -1.907986 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.083522D+00
MO Center= 4.3D-01, 4.8D-02, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.438027 7 C s 117 6.275405 6 C s
175 6.260091 8 C s 20 -5.221654 2 C s
78 -5.218267 4 C s 149 -4.392636 7 C pz
176 -4.136102 8 C px 120 3.563460 6 C pz
49 3.289077 3 C s 162 2.969300 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.109283D+00
MO Center= 2.0D-01, 8.9D-02, -3.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.089308 2 C s 78 -5.099077 4 C s
2 4.502111 1 H s 99 -4.505104 5 H s
92 4.353063 4 C dxx 36 -3.936319 2 C dxz
39 -3.161095 2 C dzz 16 -3.061309 2 C s
74 3.061550 4 C s 267 -2.289714 13 N s
Vector 390 Occ=0.000000D+00 E= 4.130993D+00
MO Center= 1.5D+00, 3.6D-01, -2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.444948 7 C s 49 -2.897248 3 C s
117 -2.849005 6 C s 175 -2.843918 8 C s
208 2.750479 9 C s 20 2.369695 2 C s
78 2.358779 4 C s 45 1.550886 3 C s
97 -1.519994 4 C dzz 16 -1.457803 2 C s
Vector 391 Occ=0.000000D+00 E= 4.152459D+00
MO Center= -7.8D-02, 3.9D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.575286 2 C s 78 -5.577232 4 C s
16 5.387198 2 C s 74 5.387825 4 C s
49 5.036359 3 C s 92 4.999251 4 C dxx
39 4.814599 2 C dzz 2 -4.077371 1 H s
99 -4.083347 5 H s 68 -3.754202 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.175128D+00
MO Center= 5.2D-01, -7.5D-03, -8.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 3.953942 6 C s 175 -3.955046 8 C s
36 3.216862 2 C dxz 118 3.151217 6 C px
178 3.133592 8 C pz 133 2.742422 6 C dxz
147 2.439361 7 C px 2 -2.371118 1 H s
99 2.365435 5 H s 92 -2.046560 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.203853D+00
MO Center= 1.1D+00, -3.4D-01, -1.9D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.870000 6 C s 175 -4.860792 8 C s
147 2.671334 7 C px 20 2.186985 2 C s
78 -2.177628 4 C s 205 -2.017772 9 C px
149 1.648288 7 C pz 207 -1.248661 9 C pz
176 1.186175 8 C px 118 1.166688 6 C px
Vector 394 Occ=0.000000D+00 E= 4.213128D+00
MO Center= -4.6D-03, 3.3D-02, 1.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.800029 3 C s 146 5.220121 7 C s
208 4.809608 9 C s 117 -3.926430 6 C s
175 -3.934261 8 C s 142 -2.971889 7 C s
113 2.362541 6 C s 171 2.363514 8 C s
160 -2.339218 7 C dxx 150 -2.074399 7 C s
Vector 395 Occ=0.000000D+00 E= 4.232942D+00
MO Center= 4.2D-01, -3.6D-02, -6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 4.725184 4 C pz 178 -4.697257 8 C pz
118 -4.462279 6 C px 21 4.111320 2 C px
117 3.197555 6 C s 175 -3.203114 8 C s
147 -3.181234 7 C px 50 3.093817 3 C px
133 -2.904958 6 C dxz 191 2.640836 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.259717D+00
MO Center= 9.5D-01, -4.5D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.800290 9 C s 146 -4.137975 7 C s
204 3.606910 9 C s 150 -2.220609 7 C s
53 -1.760349 3 C s 149 -1.750348 7 C pz
176 -1.550896 8 C px 65 1.512485 3 C dxz
226 -1.496634 10 H s 263 1.466873 13 N s
Vector 397 Occ=0.000000D+00 E= 4.287342D+00
MO Center= -2.0D-01, 3.9D-02, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.339480 3 C px 147 -3.022320 7 C px
133 2.774416 6 C dxz 81 2.757269 4 C pz
178 -2.624451 8 C pz 118 -2.453735 6 C px
21 2.405729 2 C px 52 2.066262 3 C pz
78 1.911826 4 C s 20 -1.897138 2 C s
Vector 398 Occ=0.000000D+00 E= 4.351258D+00
MO Center= -2.5D-01, 2.1D-02, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.707345 9 C s 65 -4.754885 3 C dxz
146 -4.031395 7 C s 49 3.847851 3 C s
178 -3.725506 8 C pz 53 -3.674644 3 C s
117 -3.606247 6 C s 175 -3.608382 8 C s
150 -3.551102 7 C s 153 3.379212 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.403024D+00
MO Center= -3.5D-01, 9.5D-03, 5.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -1.783017 19 N px 36 1.693924 2 C dxz
117 1.679044 6 C s 175 -1.683334 8 C s
131 -1.636824 6 C dxx 470 1.574975 20 O s
499 -1.575796 21 O s 194 1.382712 8 C dzz
113 -1.360792 6 C s 171 1.360047 8 C s
Vector 400 Occ=0.000000D+00 E= 4.417375D+00
MO Center= 4.7D-01, 4.1D-02, -7.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.717504 9 C s 65 3.602862 3 C dxz
97 -3.070922 4 C dzz 36 3.031883 2 C dxz
45 2.611822 3 C s 142 -2.614695 7 C s
149 -2.498439 7 C pz 34 -2.371170 2 C dxx
63 2.374510 3 C dxx 131 2.218679 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.471910D+00
MO Center= 6.7D-01, 4.5D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.916777 7 C s 208 4.989329 9 C s
162 -4.458096 7 C dxz 49 -3.811378 3 C s
117 -3.302215 6 C s 175 -3.306956 8 C s
204 3.231910 9 C s 133 -3.193221 6 C dxz
142 -2.981835 7 C s 149 2.944627 7 C pz
Vector 402 Occ=0.000000D+00 E= 4.475099D+00
MO Center= -6.9D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.780737 4 C pz 178 -8.338497 8 C pz
50 8.266312 3 C px 21 7.898456 2 C px
118 -7.558157 6 C px 147 -7.202091 7 C px
52 5.114066 3 C pz 149 -4.437589 7 C pz
23 -3.816220 2 C pz 120 3.538861 6 C pz
Vector 403 Occ=0.000000D+00 E= 4.553973D+00
MO Center= 2.2D-02, -2.4D-02, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 9.030672 7 C dxz 133 7.697585 6 C dxz
65 -6.947361 3 C dxz 36 -6.777648 2 C dxz
194 -6.234574 8 C dzz 97 5.406136 4 C dzz
117 5.317208 6 C s 175 5.319074 8 C s
146 -4.929126 7 C s 20 -4.514840 2 C s
Vector 404 Occ=0.000000D+00 E= 4.649689D+00
MO Center= -1.3D-01, 1.1D-02, 2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.805729 1 H s 99 -4.803120 5 H s
36 -4.050611 2 C dxz 92 3.750522 4 C dxx
20 -3.453120 2 C s 78 3.447825 4 C s
39 -2.688340 2 C dzz 147 2.531307 7 C px
189 2.293156 8 C dxx 133 -2.266906 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.664927D+00
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.920060 2 C s 78 3.920900 4 C s
208 -3.424566 9 C s 92 3.284694 4 C dxx
2 -3.223752 1 H s 99 -3.226807 5 H s
117 -3.191211 6 C s 175 -3.195053 8 C s
68 -3.109376 3 C dzz 39 2.984420 2 C dzz
Vector 406 Occ=0.000000D+00 E= 4.719722D+00
MO Center= 5.6D-01, -1.9D-02, -9.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.303478 13 N s 350 -2.302567 16 N s
117 1.918056 6 C s 175 -1.921993 8 C s
189 -1.876073 8 C dxx 133 1.588160 6 C dxz
136 1.410407 6 C dzz 264 -1.274052 13 N px
180 -1.224155 8 C px 92 -1.213571 4 C dxx
Vector 407 Occ=0.000000D+00 E= 4.764673D+00
MO Center= 1.1D-01, -1.5D-02, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.183274 9 C s 117 -4.233328 6 C s
175 -4.238113 8 C s 162 -3.672361 7 C dxz
20 3.373050 2 C s 78 3.367674 4 C s
133 -3.330857 6 C dxz 437 -3.213666 19 N s
208 3.036363 9 C s 36 2.301628 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.784579D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.638423 19 N dxy 452 -1.626262 19 N dxy
64 1.043748 3 C dxy 449 1.015290 19 N dyz
455 -1.007995 19 N dyz 67 0.642649 3 C dyz
35 0.554753 2 C dxy 96 0.546006 4 C dyz
81 -0.413422 4 C pz 292 -0.414434 14 O s
Vector 409 Occ=0.000000D+00 E= 4.798500D+00
MO Center= -1.5D+00, 3.2D-02, 2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.648122 19 N dyz 455 -1.404299 19 N dyz
146 -1.258645 7 C s 78 -1.212615 4 C s
20 -1.177774 2 C s 49 1.098622 3 C s
117 1.004436 6 C s 446 -1.004796 19 N dxy
175 0.985471 8 C s 452 0.842881 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.807196D+00
MO Center= -3.6D-02, 2.3D-03, 6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.724256 7 C s 20 2.803199 2 C s
78 2.795193 4 C s 117 -2.764009 6 C s
175 -2.767765 8 C s 118 -2.367536 6 C px
437 -2.225075 19 N s 263 -2.123447 13 N s
350 -2.124182 16 N s 36 2.088282 2 C dxz
Vector 411 Occ=0.000000D+00 E= 4.838007D+00
MO Center= 6.6D-01, -5.3D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.453471 3 C s 20 -2.564171 2 C s
78 -2.564165 4 C s 146 -2.440801 7 C s
117 2.058609 6 C s 175 2.060012 8 C s
2 -1.674048 1 H s 99 -1.672958 5 H s
263 1.649265 13 N s 350 1.652973 16 N s
Vector 412 Occ=0.000000D+00 E= 4.856007D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.662455 13 N s 350 -2.662208 16 N s
50 2.541808 3 C px 21 2.426646 2 C px
81 2.363375 4 C pz 118 -2.289670 6 C px
176 -1.829714 8 C px 178 -1.640406 8 C pz
52 1.572432 3 C pz 180 -1.442135 8 C px
Vector 413 Occ=0.000000D+00 E= 4.872554D+00
MO Center= 5.9D-01, -2.3D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.428121 2 C s 78 -4.423579 4 C s
178 -3.593676 8 C pz 147 -3.455393 7 C px
120 3.086586 6 C pz 118 -2.475579 6 C px
149 -2.138938 7 C pz 176 1.661557 8 C px
23 -1.501053 2 C pz 263 -1.445725 13 N s
Vector 414 Occ=0.000000D+00 E= 4.900885D+00
MO Center= 6.2D-01, -1.9D-02, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.159092 7 C s 20 -4.536943 2 C s
78 -4.538763 4 C s 178 2.713225 8 C pz
118 -2.573884 6 C px 437 2.354095 19 N s
52 -2.261041 3 C pz 65 -1.789831 3 C dxz
36 -1.687766 2 C dxz 23 1.594412 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.960811D+00
MO Center= 5.4D-01, -4.1D-02, -8.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 4.976948 7 C s 162 -4.429502 7 C dxz
133 -3.986906 6 C dxz 117 -3.638302 6 C s
175 -3.641029 8 C s 36 3.527124 2 C dxz
65 3.342421 3 C dxz 20 2.816367 2 C s
78 2.815430 4 C s 194 2.643532 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.977744D+00
MO Center= 6.0D-01, 2.2D-02, -9.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.399853 7 C s 208 -1.994705 9 C s
412 1.524882 18 O s 325 1.513583 15 O s
270 1.363091 13 N pz 383 -1.264690 17 O s
296 -1.253270 14 O s 355 -1.240893 16 N px
150 1.190701 7 C s 279 -1.168788 13 N dxz
Vector 417 Occ=0.000000D+00 E= 4.982370D+00
MO Center= -2.8D-01, 7.1D-04, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.871250 13 N pz 296 -1.825662 14 O s
383 1.819233 17 O s 325 1.738189 15 O s
412 -1.728744 18 O s 355 1.711412 16 N px
50 1.416260 3 C px 151 1.345589 7 C px
20 -1.285780 2 C s 78 1.283837 4 C s
Vector 418 Occ=0.000000D+00 E= 4.988847D+00
MO Center= -8.8D-01, 5.1D-02, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.378792 14 O s 383 -2.375685 17 O s
270 -1.926411 13 N pz 325 -1.897537 15 O s
412 1.893711 18 O s 355 -1.566871 16 N px
356 1.538607 16 N py 269 -1.464677 13 N py
50 -1.362595 3 C px 123 -1.297285 6 C py
Vector 419 Occ=0.000000D+00 E= 4.992868D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.166867 19 N py 208 1.146372 9 C s
464 1.103499 20 O py 493 1.093683 21 O py
55 1.033327 3 C py 460 -0.886127 20 O py
489 -0.878105 21 O py 468 -0.839069 20 O py
497 -0.831485 21 O py 472 0.641566 20 O py
Vector 420 Occ=0.000000D+00 E= 5.009072D+00
MO Center= -7.2D-01, 1.1D-01, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 1.963022 20 O s 27 1.952818 2 C pz
499 -1.962474 21 O s 83 1.841974 4 C px
50 -1.775746 3 C px 442 -1.695659 19 N px
151 1.662670 7 C px 20 1.519589 2 C s
78 -1.518458 4 C s 122 -1.396502 6 C px
Vector 421 Occ=0.000000D+00 E= 5.028127D+00
MO Center= 2.1D-01, 4.2D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.273253 8 C px 267 -1.850825 13 N s
354 1.846539 16 N s 124 1.808159 6 C pz
122 1.491408 6 C px 442 -1.482617 19 N px
118 -1.450947 6 C px 178 -1.399162 8 C pz
470 1.375465 20 O s 499 -1.374813 21 O s
Vector 422 Occ=0.000000D+00 E= 5.036294D+00
MO Center= 5.1D-01, 3.7D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.753256 9 C s 153 3.431905 7 C pz
150 -2.862361 7 C s 53 -2.734091 3 C s
151 -2.155073 7 C px 49 1.975600 3 C s
85 1.371412 4 C pz 121 1.328876 6 C s
179 1.328023 8 C s 146 -1.305441 7 C s
Vector 423 Occ=0.000000D+00 E= 5.049986D+00
MO Center= -1.1D+00, 8.5D-02, 1.7D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 4.288846 19 N px 470 -4.237087 20 O s
499 4.233049 21 O s 85 2.813750 4 C pz
25 2.746410 2 C px 444 2.657545 19 N pz
180 -2.565406 8 C px 124 -2.399638 6 C pz
54 -2.019164 3 C px 20 -1.268965 2 C s
Vector 424 Occ=0.000000D+00 E= 5.053854D+00
MO Center= 5.6D-01, -2.2D-01, -9.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.964437 13 N s 354 2.964463 16 N s
133 2.262593 6 C dxz 208 2.247230 9 C s
124 2.171128 6 C pz 180 -2.149238 8 C px
176 2.006321 8 C px 149 1.831324 7 C pz
36 -1.646766 2 C dxz 120 -1.648471 6 C pz
Vector 425 Occ=0.000000D+00 E= 5.056388D+00
MO Center= 1.4D-01, -1.8D-01, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.843952 13 N s 124 1.832679 6 C pz
354 1.832489 16 N s 56 1.705508 3 C pz
180 -1.697005 8 C px 204 -1.552588 9 C s
208 1.423010 9 C s 437 -1.305678 19 N s
263 -1.279853 13 N s 350 -1.276495 16 N s
Vector 426 Occ=0.000000D+00 E= 5.075345D+00
MO Center= 8.8D-01, -4.8D-01, -1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.721016 13 N s 354 -3.719881 16 N s
180 -2.266829 8 C px 124 -2.130802 6 C pz
120 1.947834 6 C pz 263 -1.944472 13 N s
350 1.943839 16 N s 296 -1.851949 14 O s
383 1.851972 17 O s 20 1.730621 2 C s
Vector 427 Occ=0.000000D+00 E= 5.096058D+00
MO Center= 7.1D-01, 2.0D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.054014 6 C dxz 189 -1.887415 8 C dxx
118 -1.535173 6 C px 147 -1.518606 7 C px
136 1.477534 6 C dzz 25 1.438402 2 C px
143 -1.391638 7 C px 178 -1.346633 8 C pz
264 -1.327900 13 N px 180 -1.291697 8 C px
Vector 428 Occ=0.000000D+00 E= 5.110922D+00
MO Center= -1.0D+00, 1.3D-02, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.741513 9 C s 153 4.534414 7 C pz
441 -4.002698 19 N s 53 -3.214568 3 C s
151 -2.832439 7 C px 150 -2.442206 7 C s
162 2.170757 7 C dxz 437 2.090609 19 N s
65 1.821664 3 C dxz 133 1.827149 6 C dxz
Vector 429 Occ=0.000000D+00 E= 5.131720D+00
MO Center= 5.4D-01, -4.2D-02, -8.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.456791 9 C s 162 -5.396222 7 C dxz
133 -4.391949 6 C dxz 65 4.169625 3 C dxz
441 -3.740437 19 N s 36 3.600865 2 C dxz
194 3.588911 8 C dzz 53 -3.502654 3 C s
153 3.328380 7 C pz 20 3.162868 2 C s
Vector 430 Occ=0.000000D+00 E= 5.136317D+00
MO Center= 9.5D-01, 7.6D-02, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.528628 13 N s 354 -3.546139 16 N s
350 2.048604 16 N s 263 -2.021406 13 N s
325 -1.935205 15 O s 412 1.932064 18 O s
180 -1.719597 8 C px 176 1.622141 8 C px
120 1.428140 6 C pz 124 -1.391319 6 C pz
Vector 431 Occ=0.000000D+00 E= 5.163803D+00
MO Center= 4.7D-01, -1.4D-01, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.612326 13 N s 350 2.607251 16 N s
208 2.582890 9 C s 437 2.575179 19 N s
267 -1.935261 13 N s 354 -1.929127 16 N s
65 -1.736737 3 C dxz 16 1.727267 2 C s
74 1.726430 4 C s 142 1.683242 7 C s
Vector 432 Occ=0.000000D+00 E= 5.264411D+00
MO Center= 4.5D-02, -5.8D-02, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.666951 13 N s 350 -3.667139 16 N s
267 -2.925579 13 N s 354 2.923938 16 N s
94 2.775213 4 C dxz 77 2.631635 4 C pz
17 2.527444 2 C px 46 2.424136 3 C px
191 2.377358 8 C dxz 133 -1.900978 6 C dxz
Vector 433 Occ=0.000000D+00 E= 5.270037D+00
MO Center= 6.9D-01, 7.8D-02, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.568828 13 N s 350 -3.561978 16 N s
267 -2.608350 13 N s 354 2.604086 16 N s
191 -2.574928 8 C dxz 143 2.517178 7 C px
178 2.491898 8 C pz 120 -2.401752 6 C pz
147 2.368616 7 C px 114 2.325868 6 C px
Vector 434 Occ=0.000000D+00 E= 5.303574D+00
MO Center= -8.4D-01, 3.4D-03, 1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.129240 19 N s 52 -4.381158 3 C pz
146 4.315320 7 C s 45 -3.744753 3 C s
263 -3.718408 13 N s 350 -3.723144 16 N s
149 3.480281 7 C pz 20 -3.435037 2 C s
65 -3.418636 3 C dxz 78 -3.432131 4 C s
Vector 435 Occ=0.000000D+00 E= 5.336053D+00
MO Center= 4.1D-01, -2.3D-02, -6.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.107763 13 N dxz 191 1.665521 8 C dxz
270 1.363718 13 N pz 296 -1.279783 14 O s
383 1.281779 17 O s 278 1.194385 13 N dxy
355 1.151104 16 N px 368 1.152744 16 N dyz
325 1.137968 15 O s 412 -1.139154 18 O s
Vector 436 Occ=0.000000D+00 E= 5.387540D+00
MO Center= 7.3D-01, -2.9D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.649763 7 C s 204 -2.638944 9 C s
191 1.860647 8 C dxz 437 1.844484 19 N s
279 1.685397 13 N dxz 142 -1.642628 7 C s
441 -1.427897 19 N s 263 -1.323495 13 N s
350 -1.325895 16 N s 131 1.306105 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.427892D+00
MO Center= 6.8D-01, -6.6D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.475354 13 N s 350 -3.463726 16 N s
120 -2.840148 6 C pz 176 -2.840664 8 C px
264 -2.328602 13 N px 366 -1.947426 16 N dxz
353 -1.894127 16 N pz 20 -1.626812 2 C s
78 1.615466 4 C s 171 -1.417243 8 C s
Vector 438 Occ=0.000000D+00 E= 5.442165D+00
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.376265 7 C s 117 3.327885 6 C s
162 3.324748 7 C dxz 175 3.324785 8 C s
149 -3.177406 7 C pz 133 3.083922 6 C dxz
204 -3.032610 9 C s 20 -2.840862 2 C s
78 -2.850954 4 C s 176 -2.780457 8 C px
Vector 439 Occ=0.000000D+00 E= 5.480619D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.130625 3 C dxz 453 -3.870707 19 N dxz
208 -2.762045 9 C s 52 -2.632361 3 C pz
146 2.606960 7 C s 440 -2.513681 19 N pz
49 1.845674 3 C s 50 1.624511 3 C px
438 1.554941 19 N px 56 -1.538590 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.594719D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.873091 2 C dxz 63 -2.869327 3 C dxx
65 2.860500 3 C dxz 68 2.868521 3 C dzz
20 -2.602279 2 C s 78 2.592054 4 C s
16 2.395769 2 C s 74 -2.391470 4 C s
92 -2.284617 4 C dxx 451 -2.189825 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.209044D+00
MO Center= 6.8D-01, -5.3D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.002536 13 N s 350 2.007461 16 N s
208 1.503381 9 C s 259 -1.432306 13 N s
346 -1.436091 16 N s 146 1.379774 7 C s
49 -1.354923 3 C s 153 1.225003 7 C pz
282 -1.161612 13 N dzz 117 -1.051599 6 C s
Vector 442 Occ=0.000000D+00 E= 6.216294D+00
MO Center= 6.9D-01, -3.4D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 1.912455 13 N s 350 -1.907006 16 N s
259 -1.424469 13 N s 346 1.420761 16 N s
282 -1.164513 13 N dzz 367 0.966368 16 N dyy
280 -0.933005 13 N dyy 364 0.922925 16 N dxx
281 -0.895686 13 N dyz 376 -0.868795 17 O px
Vector 443 Occ=0.000000D+00 E= 6.304473D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.817118 3 C dxz 63 2.228737 3 C dxx
97 -1.993123 4 C dzz 453 -2.000795 19 N dxz
208 -1.927479 9 C s 437 1.913383 19 N s
451 -1.922107 19 N dxx 16 -1.794402 2 C s
74 -1.795903 4 C s 433 -1.714970 19 N s
Vector 444 Occ=0.000000D+00 E= 6.375450D+00
MO Center= 6.8D-01, -5.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.368969 13 N pz 261 1.195918 13 N py
348 -1.193996 16 N py 279 1.177184 13 N dxz
296 -1.128323 14 O s 383 1.085146 17 O s
347 1.055996 16 N px 325 1.019665 15 O s
412 -0.974951 18 O s 394 -0.924501 17 O dxy
Vector 445 Occ=0.000000D+00 E= 6.375955D+00
MO Center= 5.9D-01, -2.8D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.347814 13 N pz 348 1.280456 16 N py
279 1.211833 13 N dxz 208 1.197257 9 C s
261 1.171163 13 N py 347 -1.158217 16 N px
412 1.057483 18 O s 325 1.013421 15 O s
394 1.014124 17 O dxy 383 -1.008021 17 O s
Vector 446 Occ=0.000000D+00 E= 6.391666D+00
MO Center= -1.7D+00, 3.8D-02, 2.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.148643 19 N px 50 2.060881 3 C px
438 -1.646312 19 N px 470 1.540060 20 O s
499 -1.539246 21 O s 492 -1.507846 21 O px
20 -1.346052 2 C s 78 1.347183 4 C s
436 -1.331774 19 N pz 509 -1.306377 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.687441D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.364305 21 O dyz 475 1.308554 20 O dxy
513 -0.658264 21 O dyz 481 -0.621577 20 O dxy
478 -0.432199 20 O dyz 484 0.228045 20 O dyz
504 0.197398 21 O dxy 383 0.193760 17 O s
296 -0.191758 14 O s 270 0.160441 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.710780D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.334267 21 O dyz 475 -1.034302 20 O dxy
478 0.916390 20 O dyz 513 -0.687858 21 O dyz
152 -0.563477 7 C py 481 0.550804 20 O dxy
123 0.500856 6 C py 181 0.498323 8 C py
484 -0.437504 20 O dyz 412 -0.379166 18 O s
Vector 449 Occ=0.000000D+00 E= 6.720437D+00
MO Center= 5.4D-01, 3.4D-01, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.095061 3 C s 146 -1.962382 7 C s
208 1.576087 9 C s 204 1.384424 9 C s
20 -0.963787 2 C s 78 -0.964442 4 C s
53 -0.779948 3 C s 267 0.776428 13 N s
354 0.776015 16 N s 150 -0.753329 7 C s
Vector 450 Occ=0.000000D+00 E= 6.731551D+00
MO Center= 4.8D-01, 4.3D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.620492 3 C px 81 1.533941 4 C pz
21 1.507399 2 C px 118 -1.280276 6 C px
178 -1.079052 8 C pz 52 1.002799 3 C pz
20 -0.909652 2 C s 78 0.910901 4 C s
147 -0.837172 7 C px 263 0.802767 13 N s
Vector 451 Occ=0.000000D+00 E= 6.763602D+00
MO Center= 7.2D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.774045 2 C s 78 -0.777052 4 C s
266 0.733082 13 N pz 417 0.713862 18 O dxy
178 -0.668130 8 C pz 418 -0.607133 18 O dxz
351 0.598823 16 N px 321 0.595490 15 O s
408 -0.595725 18 O s 330 0.584971 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.775646D+00
MO Center= 9.1D-01, -4.1D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.674669 9 C s 204 2.121823 9 C s
150 -1.896418 7 C s 153 1.884023 7 C pz
53 -1.776815 3 C s 151 -1.155022 7 C px
178 1.152696 8 C pz 118 -1.097450 6 C px
20 -1.047953 2 C s 78 -1.046643 4 C s
Vector 453 Occ=0.000000D+00 E= 6.791939D+00
MO Center= 1.9D-01, 5.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.006261 3 C s 267 -1.916932 13 N s
354 -1.916678 16 N s 20 -1.427074 2 C s
78 -1.426252 4 C s 117 1.421868 6 C s
175 1.422366 8 C s 52 -0.960698 3 C pz
441 -0.955003 19 N s 146 0.853510 7 C s
Vector 454 Occ=0.000000D+00 E= 6.797480D+00
MO Center= 5.6D-01, 2.3D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.058422 13 N s 354 -2.055495 16 N s
81 -1.511813 4 C pz 50 -1.435325 3 C px
21 -1.279706 2 C px 120 -1.199073 6 C pz
176 -0.974448 8 C px 52 -0.888835 3 C pz
23 0.819522 2 C pz 263 0.815520 13 N s
Vector 455 Occ=0.000000D+00 E= 6.807223D+00
MO Center= -1.5D+00, 6.0D-02, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.801182 7 C s 117 -2.031191 6 C s
175 -2.037444 8 C s 441 1.805501 19 N s
208 -1.295737 9 C s 176 1.175873 8 C px
149 1.154501 7 C pz 120 -0.982187 6 C pz
52 -0.942045 3 C pz 65 0.835005 3 C dxz
Vector 456 Occ=0.000000D+00 E= 6.810543D+00
MO Center= 8.7D-01, -5.8D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.289037 6 C px 354 1.148466 16 N s
267 -1.135653 13 N s 178 1.030682 8 C pz
205 0.903836 9 C px 331 0.854833 15 O dxz
176 0.809146 8 C px 147 0.741840 7 C px
21 -0.693348 2 C px 350 0.652724 16 N s
Vector 457 Occ=0.000000D+00 E= 6.833344D+00
MO Center= 8.4D-01, -5.3D-01, -1.4D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.563901 9 C s 204 3.780383 9 C s
150 -1.991125 7 C s 53 -1.875516 3 C s
78 1.402848 4 C s 20 1.384517 2 C s
149 1.349825 7 C pz 267 -1.211720 13 N s
354 -1.207681 16 N s 120 -1.128436 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.837525D+00
MO Center= -1.5D+00, -1.8D-03, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.782611 2 C s 78 -3.778526 4 C s
50 -2.324747 3 C px 438 1.917006 19 N px
117 1.615551 6 C s 175 -1.609658 8 C s
52 -1.436104 3 C pz 120 1.439787 6 C pz
466 -1.343351 20 O s 495 1.342703 21 O s
Vector 459 Occ=0.000000D+00 E= 6.890209D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.396198 21 O dxy 478 1.339278 20 O dyz
510 -1.010722 21 O dxy 484 -0.962647 20 O dyz
452 -0.706786 19 N dxy 475 0.439216 20 O dxy
455 -0.435936 19 N dyz 481 -0.336180 20 O dxy
78 0.243245 4 C s 64 0.229003 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.919249D+00
MO Center= 7.5D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.333959 3 C s 204 1.163506 9 C s
133 0.924759 6 C dxz 162 0.834581 7 C dxz
208 0.821426 9 C s 146 -0.662848 7 C s
331 0.663192 15 O dxz 418 0.572858 18 O dxz
330 -0.568942 15 O dxy 420 0.554389 18 O dyz
Vector 461 Occ=0.000000D+00 E= 6.922920D+00
MO Center= 6.4D-01, 8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.135562 6 C s 175 -1.137251 8 C s
81 0.912635 4 C pz 50 0.888355 3 C px
21 0.800577 2 C px 331 0.566708 15 O dxz
301 0.559263 14 O dxy 52 0.550648 3 C pz
387 0.530387 17 O dxx 147 0.490545 7 C px
Vector 462 Occ=0.000000D+00 E= 6.927502D+00
MO Center= -1.8D+00, 3.1D-02, 3.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.354373 21 O dxy 478 -1.053836 20 O dyz
475 -0.930151 20 O dxy 510 -0.929871 21 O dxy
484 0.723372 20 O dyz 481 0.641005 20 O dxy
439 0.543549 19 N py 507 0.362401 21 O dyz
455 0.318183 19 N dyz 55 0.309569 3 C py
Vector 463 Occ=0.000000D+00 E= 6.952518D+00
MO Center= 7.2D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.473336 7 C s 178 1.543406 8 C pz
118 -1.474384 6 C px 78 -1.294586 4 C s
20 -1.287394 2 C s 266 -0.702986 13 N pz
351 0.579480 16 N px 208 0.549501 9 C s
52 -0.510696 3 C pz 120 0.512040 6 C pz
Vector 464 Occ=0.000000D+00 E= 6.954732D+00
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.560710 8 C pz 20 2.433853 2 C s
78 -2.428715 4 C s 147 -2.289200 7 C px
118 -2.186755 6 C px 149 -1.416534 7 C pz
120 1.341572 6 C pz 81 0.807387 4 C pz
23 -0.738295 2 C pz 266 0.642220 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.010157D+00
MO Center= -1.3D+00, 3.5D-02, 2.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.232684 21 O dxz 438 1.033882 19 N px
511 -0.875242 21 O dxz 50 -0.792972 3 C px
476 -0.787024 20 O dxz 466 -0.644437 20 O s
495 0.644573 21 O s 440 0.639669 19 N pz
20 0.583662 2 C s 78 -0.578746 4 C s
Vector 466 Occ=0.000000D+00 E= 7.021752D+00
MO Center= 2.2D-01, -8.4D-02, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.340061 2 C s 78 -2.332782 4 C s
178 -2.196871 8 C pz 147 -1.819465 7 C px
118 -1.663481 6 C px 120 1.575283 6 C pz
149 -1.127238 7 C pz 23 -1.032424 2 C pz
81 0.905808 4 C pz 79 -0.696546 4 C px
Vector 467 Occ=0.000000D+00 E= 7.028505D+00
MO Center= 6.7D-01, 3.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.800591 7 C s 78 -2.146455 4 C s
20 -2.135107 2 C s 178 1.996534 8 C pz
118 -1.782857 6 C px 120 0.929986 6 C pz
23 0.872073 2 C pz 49 0.780804 3 C s
204 -0.782606 9 C s 52 -0.730363 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.122762D+00
MO Center= 6.7D-01, -8.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.659910 7 C s 264 1.244437 13 N px
263 -1.076004 13 N s 350 -1.077814 16 N s
353 -1.046842 16 N pz 176 0.992432 8 C px
118 -0.949249 6 C px 389 -0.692314 17 O dxz
351 -0.686608 16 N px 149 0.681953 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.137419D+00
MO Center= 7.3D-01, -2.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.842248 13 N s 350 1.842548 16 N s
120 1.807029 6 C pz 176 1.528671 8 C px
264 1.504164 13 N px 147 -1.399971 7 C px
20 1.382349 2 C s 78 -1.379532 4 C s
353 1.239151 16 N pz 178 -0.983904 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.180837D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.649208 19 N s 52 -2.997766 3 C pz
146 2.676016 7 C s 440 -2.297789 19 N pz
20 -2.121996 2 C s 78 -2.124065 4 C s
50 1.853880 3 C px 441 1.749924 19 N s
118 -1.710716 6 C px 178 1.518901 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.358995D+00
MO Center= 1.0D-01, -3.8D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.088914 15 O s 408 3.092463 18 O s
208 -2.762037 9 C s 466 1.787301 20 O s
495 1.784858 21 O s 441 1.695223 19 N s
153 -1.668583 7 C pz 53 1.430207 3 C s
437 -1.371580 19 N s 353 1.340110 16 N pz
Vector 472 Occ=0.000000D+00 E= 7.363245D+00
MO Center= 9.2D-01, -3.3D-01, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 3.369286 15 O s 408 -3.319130 18 O s
292 -2.249707 14 O s 379 2.122926 17 O s
266 1.815337 13 N pz 265 1.659403 13 N py
352 -1.649498 16 N py 353 -1.286030 16 N pz
351 1.238108 16 N px 411 -1.205851 18 O pz
Vector 473 Occ=0.000000D+00 E= 7.363994D+00
MO Center= -1.3D-01, 3.3D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.292851 17 O s 292 3.211303 14 O s
208 -2.228964 9 C s 146 -1.812811 7 C s
495 1.615486 21 O s 466 1.605657 20 O s
351 1.569807 16 N px 267 1.417779 13 N s
153 -1.406276 7 C pz 266 -1.408023 13 N pz
Vector 474 Occ=0.000000D+00 E= 7.378863D+00
MO Center= -4.4D-01, -5.7D-02, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.436646 19 N s 466 2.138030 20 O s
495 2.145419 21 O s 208 -1.919813 9 C s
321 -1.791740 15 O s 408 -1.799384 18 O s
146 1.700624 7 C s 153 -1.637730 7 C pz
52 -1.615926 3 C pz 292 -1.621359 14 O s
Vector 475 Occ=0.000000D+00 E= 7.392353D+00
MO Center= 5.4D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.066624 14 O s 379 -3.068821 17 O s
267 2.676202 13 N s 354 -2.678211 16 N s
264 -1.878365 13 N px 120 -1.834724 6 C pz
176 -1.773540 8 C px 117 1.650396 6 C s
175 -1.648716 8 C s 20 -1.637582 2 C s
Vector 476 Occ=0.000000D+00 E= 7.428361D+00
MO Center= -1.8D+00, 4.8D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.280261 20 O s 495 -5.275684 21 O s
438 -4.713455 19 N px 50 4.395057 3 C px
20 -3.600436 2 C s 78 3.597245 4 C s
440 -2.918838 19 N pz 52 2.716853 3 C pz
21 2.077747 2 C px 496 -2.085065 21 O px
Vector 477 Occ=0.000000D+00 E= 8.542000D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.622159 2 C s 74 3.621316 4 C s
49 3.473124 3 C s 142 3.085156 7 C s
267 -2.873264 13 N s 354 -2.873182 16 N s
117 2.703852 6 C s 175 2.703905 8 C s
45 2.618865 3 C s 208 -2.281722 9 C s
Vector 478 Occ=0.000000D+00 E= 8.651965D+00
MO Center= 3.7D-02, 9.0D-03, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.336238 7 C s 49 -3.440521 3 C s
45 -3.136029 3 C s 441 2.706341 19 N s
146 2.632152 7 C s 16 -2.130548 2 C s
74 -2.129288 4 C s 113 2.103978 6 C s
171 2.101026 8 C s 157 -2.053126 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.662541D+00
MO Center= -9.7D-02, 1.5D-02, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.400820 2 C s 74 -3.402858 4 C s
267 -3.265359 13 N s 354 3.265356 16 N s
113 -3.227397 6 C s 171 3.228439 8 C s
117 -3.207579 6 C s 175 3.208755 8 C s
180 2.467950 8 C px 20 2.179286 2 C s
Vector 480 Occ=0.000000D+00 E= 8.819749D+00
MO Center= 1.4D+00, 5.8D-02, -2.2D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.228247 9 C s 204 8.771561 9 C s
200 5.884069 9 C s 150 -5.490681 7 C s
53 -4.924346 3 C s 153 3.641167 7 C pz
212 -3.088043 9 C dxx 215 -3.099399 9 C dyy
217 -3.078892 9 C dzz 218 -2.780941 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.876953D+00
MO Center= -9.3D-02, 1.7D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.773402 3 C s 146 6.508962 7 C s
117 -3.758981 6 C s 175 -3.723959 8 C s
45 3.445592 3 C s 441 -2.942747 19 N s
204 -2.922468 9 C s 142 2.688185 7 C s
20 -2.506467 2 C s 78 -2.470945 4 C s
Vector 482 Occ=0.000000D+00 E= 8.882828D+00
MO Center= -9.8D-02, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.076610 2 C s 78 -5.093615 4 C s
175 -5.045456 8 C s 117 5.016810 6 C s
16 2.861790 2 C s 74 -2.871945 4 C s
113 2.833939 6 C s 171 -2.845703 8 C s
92 1.732837 4 C dxx 189 1.705207 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.011687D+00
MO Center= -5.2D-02, 1.6D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.583837 3 C s 146 7.447462 7 C s
20 7.353513 2 C s 78 7.354334 4 C s
117 -7.293804 6 C s 175 -7.293133 8 C s
204 -2.264609 9 C s 16 2.161467 2 C s
74 2.161372 4 C s 45 -2.071636 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267005D+01
MO Center= -8.9D-01, 1.6D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.190496 19 N s 433 5.562588 19 N s
208 -3.586785 9 C s 350 -2.847887 16 N s
263 -2.832030 13 N s 346 -2.749027 16 N s
259 -2.734068 13 N s 448 -2.676702 19 N dyy
445 -2.653066 19 N dxx 450 -2.665437 19 N dzz
Vector 485 Occ=0.000000D+00 E= 1.267640D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.172999 13 N s 350 -5.166605 16 N s
259 4.780448 13 N s 346 -4.774592 16 N s
271 -2.293676 13 N dxx 274 -2.291381 13 N dyy
276 -2.280097 13 N dzz 358 2.282515 16 N dxx
361 2.287966 16 N dyy 363 2.286267 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.268408D+01
MO Center= -9.3D-02, -9.6D-03, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.317316 19 N s 263 4.206039 13 N s
350 4.202547 16 N s 259 3.954958 13 N s
346 3.951923 16 N s 433 3.819225 19 N s
271 -1.886875 13 N dxx 274 -1.889084 13 N dyy
276 -1.881209 13 N dzz 358 -1.881664 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775131D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.619210 13 N s 354 -4.641473 16 N s
288 3.994962 14 O s 375 -4.010347 17 O s
292 3.825070 14 O s 379 -3.839521 17 O s
317 3.549684 15 O s 404 -3.561251 18 O s
321 3.266761 15 O s 408 -3.278144 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776130D+01
MO Center= 6.9D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.702587 13 N s 354 4.681524 16 N s
288 4.009561 14 O s 375 3.992593 17 O s
292 3.779976 14 O s 379 3.763549 17 O s
317 3.528656 15 O s 404 3.513915 18 O s
321 3.338296 15 O s 408 3.324575 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779417D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.318286 19 N s 462 5.317928 20 O s
491 5.316048 21 O s 466 5.129624 20 O s
495 5.127609 21 O s 470 -4.543097 20 O s
499 -4.544426 21 O s 208 3.476283 9 C s
153 2.992413 7 C pz 56 -2.924574 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795580D+01
MO Center= 7.8D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.783789 15 O s 412 -4.783147 18 O s
296 4.445403 14 O s 383 4.444757 17 O s
321 4.390876 15 O s 408 4.391183 18 O s
317 3.912786 15 O s 404 3.912792 18 O s
292 -3.891295 14 O s 379 -3.891989 17 O s
Vector 491 Occ=0.000000D+00 E= 1.797690D+01
MO Center= 7.7D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.596906 15 O s 412 -5.599044 18 O s
296 -5.072835 14 O s 383 5.074712 17 O s
321 -4.441282 15 O s 408 4.443064 18 O s
292 3.906887 14 O s 317 -3.898131 15 O s
379 -3.908645 17 O s 404 3.899811 18 O s
Vector 492 Occ=0.000000D+00 E= 1.798556D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.873112 20 O s 499 -7.874100 21 O s
466 -6.163781 20 O s 495 6.163840 21 O s
442 -5.521373 19 N px 462 -5.185648 20 O s
491 5.185675 21 O s 444 -3.416623 19 N pz
474 2.348158 20 O dxx 477 2.349863 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.518322D+01
MO Center= 1.5D-02, 1.5D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.165924 6 C s 175 6.164777 8 C s
49 5.129402 3 C s 16 3.733276 2 C s
74 3.732334 4 C s 142 3.253812 7 C s
267 -3.132013 13 N s 354 -3.132561 16 N s
194 -2.531732 8 C dzz 131 -2.177159 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.570771D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.092703 9 C s 208 7.930549 9 C s
146 -7.684625 7 C s 200 4.140546 9 C s
196 -3.898199 9 C s 150 -3.851609 7 C s
53 -3.632040 3 C s 49 -3.386116 3 C s
218 -3.025515 9 C dxx 221 -2.916627 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.597151D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.193819 2 C s 78 -5.192637 4 C s
117 3.872473 6 C s 175 -3.875425 8 C s
16 3.618800 2 C s 74 -3.619672 4 C s
12 -2.992752 2 C s 70 2.993451 4 C s
92 2.527991 4 C dxx 39 -2.468865 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.607194D+01
MO Center= 4.0D-01, 1.9D-02, -6.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.737144 9 C s 142 4.322753 7 C s
49 3.992363 3 C s 150 -4.003224 7 C s
20 -3.621539 2 C s 78 -3.621544 4 C s
146 3.443276 7 C s 200 3.430280 9 C s
204 3.181046 9 C s 53 -3.090106 3 C s
Vector 497 Occ=0.000000D+00 E= 3.631055D+01
MO Center= 1.1D-01, 7.7D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.497316 6 C s 175 -5.309673 8 C s
113 4.079989 6 C s 171 -3.860106 8 C s
354 -3.715251 16 N s 267 3.518571 13 N s
109 -3.088876 6 C s 167 2.934266 8 C s
16 -2.605951 2 C s 136 -2.599740 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.631214D+01
MO Center= -3.6D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.858552 3 C s 45 4.889216 3 C s
441 -4.398059 19 N s 41 -3.844581 3 C s
68 -2.963490 3 C dzz 142 -2.786249 7 C s
63 -2.750071 3 C dxx 66 -2.530087 3 C dyy
60 -2.451357 3 C dyy 78 -2.345321 4 C s
Vector 499 Occ=0.000000D+00 E= 3.677505D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.196172 6 C s 175 5.193640 8 C s
146 -4.688606 7 C s 20 -3.964329 2 C s
78 -3.965628 4 C s 208 -3.462529 9 C s
16 -3.359020 2 C s 74 -3.357485 4 C s
113 3.240228 6 C s 171 3.238878 8 C s
Vector 500 Occ=0.000000D+00 E= 5.098735D+01
MO Center= -9.8D-01, 1.8D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.205537 19 N s 433 4.610705 19 N s
208 -4.325192 9 C s 429 -3.824416 19 N s
263 -2.877434 13 N s 350 -2.880446 16 N s
454 -2.395609 19 N dyy 456 -2.375563 19 N dzz
153 -2.297839 7 C pz 451 -2.309235 19 N dxx
Vector 501 Occ=0.000000D+00 E= 5.104370D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.889762 13 N s 350 -5.887361 16 N s
259 3.852286 13 N s 346 -3.850854 16 N s
255 -3.191280 13 N s 342 3.190051 16 N s
277 -2.030221 13 N dxx 369 2.023836 16 N dzz
364 1.953302 16 N dxx 282 -1.940482 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.124379D+01
MO Center= -3.6D-03, -1.3D-02, 4.3D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.048657 13 N s 350 5.049148 16 N s
437 4.768539 19 N s 259 3.321151 13 N s
346 3.321703 16 N s 433 2.893976 19 N s
255 -2.716923 13 N s 342 -2.717293 16 N s
429 -2.394698 19 N s 49 -1.909081 3 C s
Vector 503 Occ=0.000000D+00 E= 6.741964D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.104179 13 N s 354 -5.128336 16 N s
292 3.944735 14 O s 379 -3.958877 17 O s
296 -3.598581 14 O s 383 3.611200 17 O s
321 3.172885 15 O s 408 -3.183316 18 O s
288 2.804029 14 O s 375 -2.814251 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748157D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.296655 13 N s 354 5.275091 16 N s
292 3.927191 14 O s 379 3.911140 17 O s
321 3.241716 15 O s 408 3.229650 18 O s
296 -3.205000 14 O s 383 -3.189679 17 O s
325 -2.900248 15 O s 412 -2.890743 18 O s
Vector 505 Occ=0.000000D+00 E= 6.763992D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318862 19 N s 466 5.207560 20 O s
495 5.205280 21 O s 470 -4.956897 20 O s
499 -4.957642 21 O s 208 4.159469 9 C s
462 3.672420 20 O s 491 3.670991 21 O s
153 3.513001 7 C pz 56 -3.289800 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821371D+01
MO Center= 7.9D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.481972 15 O s 412 5.483376 18 O s
296 -4.907951 14 O s 383 -4.909768 17 O s
321 -4.680074 15 O s 408 -4.682069 18 O s
292 3.936362 14 O s 379 3.939335 17 O s
270 2.872356 13 N pz 317 -2.782300 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832608D+01
MO Center= 7.2D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.349349 15 O s 412 -6.354902 18 O s
296 -5.612310 14 O s 383 5.616741 17 O s
321 -4.671420 15 O s 408 4.675576 18 O s
292 3.941532 14 O s 379 -3.944980 17 O s
270 3.611622 13 N pz 356 -3.307080 16 N py
Vector 508 Occ=0.000000D+00 E= 6.834849D+01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.824837 20 O s 499 -8.825337 21 O s
466 -6.344655 20 O s 495 6.344094 21 O s
442 -6.260140 19 N px 444 -3.873932 19 N pz
462 -3.555542 20 O s 491 3.555095 21 O s
458 3.093611 20 O s 487 -3.093272 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445361920222 192.860328196293 93.644246078818
192.860328196293 6484.648319133667 -65.761471162242
93.644246078818 -65.761471162242 3318.019522121125
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 0.341962 0.174250 0.174250 -0.006538
1 0 1 0 0.040426 0.018203 0.018203 0.004020
1 0 0 1 -0.549045 -0.273677 -0.273677 -0.001692
2 2 0 0 -80.801184 -852.809174 -852.809174 1624.817164
2 1 1 0 2.070951 49.353813 49.353813 -96.636675
2 1 0 1 -2.555119 31.417293 31.417293 -65.389705
2 0 2 0 -66.872855 -67.309710 -67.309710 67.746565
2 0 1 1 -2.058180 -16.964770 -16.964770 31.871360
2 0 0 2 -78.523308 -888.001276 -888.001276 1697.479244
Saving state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155875-perm/dft-b3lyp-155875.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 509.4 date: Sun May 8 11:28:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09385E-07
Largest S eigenvalue : 4.57411E-06
Time after variat. SCF: 511.7
Time prior to 1st pass: 511.8
Total DFT energy = -885.341951863291
One electron energy = -3391.757897684354
Coulomb energy = 1517.741650697736
Exchange-Corr. energy = -111.946751272816
Nuclear repulsion energy = 1100.621046396142
Numeric. integr. density = 116.000046347351
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.046521 -0.071556 4.396085 0.001267 -0.000033 0.001302
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 566.5 date: Sun May 8 11:29:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09127E-07
Largest S eigenvalue : 4.59058E-06
Time after variat. SCF: 568.6
Time prior to 1st pass: 568.7
Total DFT energy = -885.341951700580
One electron energy = -3391.809893150004
Coulomb energy = 1517.767626941426
Exchange-Corr. energy = -111.948845258827
Nuclear repulsion energy = 1100.649159766826
Numeric. integr. density = 116.000046433475
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.026521 -0.071556 4.396085 -0.001266 0.000058 -0.001335
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 623.4 date: Sun May 8 11:30:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09113E-07
Largest S eigenvalue : 4.58506E-06
Time after variat. SCF: 625.5
Time prior to 1st pass: 625.5
Total DFT energy = -885.341957321310
One electron energy = -3391.785297129538
Coulomb energy = 1517.755197429723
Exchange-Corr. energy = -111.947835917058
Nuclear repulsion energy = 1100.635978295563
Numeric. integr. density = 116.000046222363
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.061556 4.396085 -0.000043 0.000282 -0.000042
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 680.2 date: Sun May 8 11:31:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09416E-07
Largest S eigenvalue : 4.57992E-06
Time after variat. SCF: 682.3
Time prior to 1st pass: 682.3
Total DFT energy = -885.341957569575
One electron energy = -3391.782242781498
Coulomb energy = 1517.753954792027
Exchange-Corr. energy = -111.947755929218
Nuclear repulsion energy = 1100.634086349115
Numeric. integr. density = 116.000046556387
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.081556 4.396085 0.000052 -0.000258 0.000043
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 736.9 date: Sun May 8 11:32:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09099E-07
Largest S eigenvalue : 4.58288E-06
Time after variat. SCF: 739.1
Time prior to 1st pass: 739.1
Total DFT energy = -885.341943107666
One electron energy = -3391.734394035908
Coulomb energy = 1517.730189572906
Exchange-Corr. energy = -111.945942721956
Nuclear repulsion energy = 1100.608204077292
Numeric. integr. density = 116.000046400086
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.406085 0.001311 -0.000026 0.002939
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 794.4 date: Sun May 8 11:33:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09412E-07
Largest S eigenvalue : 4.58185E-06
Time after variat. SCF: 796.5
Time prior to 1st pass: 796.5
Total DFT energy = -885.341942622001
One electron energy = -3391.833584399560
Coulomb energy = 1517.779206067405
Exchange-Corr. energy = -111.949667485605
Nuclear repulsion energy = 1100.662103195759
Numeric. integr. density = 116.000046410296
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.386085 -0.001354 0.000051 -0.003018
2 C 1.065765 -0.040869 2.605510 0.000000 0.000000 0.000000
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 851.3 date: Sun May 8 11:34:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09861E-07
Largest S eigenvalue : 4.63433E-06
Time after variat. SCF: 853.4
Time prior to 1st pass: 853.4
Total DFT energy = -885.341923451327
One electron energy = -3391.704817577346
Coulomb energy = 1517.714517523939
Exchange-Corr. energy = -111.947340102596
Nuclear repulsion energy = 1100.595716704676
Numeric. integr. density = 116.000046037916
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.001244 0.000045 -0.001258
2 C 1.075765 -0.040869 2.605510 0.007037 -0.000223 0.000382
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 938.9 date: Sun May 8 11:35:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08646E-07
Largest S eigenvalue : 4.53208E-06
Time after variat. SCF: 941.1
Time prior to 1st pass: 941.1
Total DFT energy = -885.341923539166
One electron energy = -3391.864003044302
Coulomb energy = 1517.795341264017
Exchange-Corr. energy = -111.948283356641
Nuclear repulsion energy = 1100.675021597760
Numeric. integr. density = 116.000046763892
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.001251 -0.000021 0.001225
2 C 1.055765 -0.040869 2.605510 -0.007102 0.000184 -0.000405
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 1026.5 date: Sun May 8 11:37:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10405E-07
Largest S eigenvalue : 4.57302E-06
Time after variat. SCF: 1028.6
Time prior to 1st pass: 1028.7
Total DFT energy = -885.341952052590
One electron energy = -3391.791072141549
Coulomb energy = 1517.759077656835
Exchange-Corr. energy = -111.947764381779
Nuclear repulsion energy = 1100.637806813904
Numeric. integr. density = 116.000046328469
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000046 -0.000388 0.000040
2 C 1.065765 -0.030869 2.605510 -0.000180 0.001368 -0.000040
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 1092.5 date: Sun May 8 11:38:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08897E-07
Largest S eigenvalue : 4.59290E-06
Time after variat. SCF: 1094.7
Time prior to 1st pass: 1094.7
Total DFT energy = -885.341951675522
One electron energy = -3391.775198611168
Coulomb energy = 1517.749456067959
Exchange-Corr. energy = -111.947807756436
Nuclear repulsion energy = 1100.631598624123
Numeric. integr. density = 116.000046412020
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000038 0.000411 -0.000044
2 C 1.065765 -0.050869 2.605510 0.000239 -0.001412 0.000026
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 1158.0 date: Sun May 8 11:39:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.12077E-07
Largest S eigenvalue : 4.61908E-06
Time after variat. SCF: 1160.1
Time prior to 1st pass: 1160.1
Total DFT energy = -885.341922211896
One electron energy = -3391.613890024184
Coulomb energy = 1517.668944495880
Exchange-Corr. energy = -111.946918464292
Nuclear repulsion energy = 1100.549941780700
Numeric. integr. density = 116.000046007733
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.001271 0.000056 -0.002866
2 C 1.065765 -0.040869 2.615510 0.000480 -0.000062 0.007372
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 1245.6 date: Sun May 8 11:40:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06440E-07
Largest S eigenvalue : 4.54739E-06
Time after variat. SCF: 1247.8
Time prior to 1st pass: 1247.8
Total DFT energy = -885.341921670069
One electron energy = -3391.954248003862
Coulomb energy = 1517.840526379103
Exchange-Corr. energy = -111.948692616447
Nuclear repulsion energy = 1100.720492571138
Numeric. integr. density = 116.000046766354
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.001221 -0.000030 0.002782
2 C 1.065765 -0.040869 2.595510 -0.000303 0.000014 -0.007388
3 C -1.541070 0.054505 2.495385 0.000000 0.000000 0.000000
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 1333.6 date: Sun May 8 11:42:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08916E-07
Largest S eigenvalue : 4.57981E-06
Time after variat. SCF: 1335.7
Time prior to 1st pass: 1335.7
Total DFT energy = -885.341923739923
One electron energy = -3391.825154162655
Coulomb energy = 1517.776836578126
Exchange-Corr. energy = -111.948132370564
Nuclear repulsion energy = 1100.654526215171
Numeric. integr. density = 116.000046551672
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000083 0.000017 -0.000019
2 C 1.065765 -0.040869 2.605510 -0.003363 0.000074 -0.000542
3 C -1.531070 0.054505 2.495385 0.007044 -0.000236 0.000890
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 1426.7 date: Sun May 8 11:43:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09551E-07
Largest S eigenvalue : 4.58984E-06
Time after variat. SCF: 1428.8
Time prior to 1st pass: 1428.9
Total DFT energy = -885.341923914362
One electron energy = -3391.743336850632
Coulomb energy = 1517.732858795850
Exchange-Corr. energy = -111.947493412952
Nuclear repulsion energy = 1100.616047553372
Numeric. integr. density = 116.000046184924
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000085 0.000007 0.000007
2 C 1.065765 -0.040869 2.605510 0.003301 -0.000112 0.000522
3 C -1.551070 0.054505 2.495385 -0.006956 0.000245 -0.000953
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 1519.7 date: Sun May 8 11:45:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08808E-07
Largest S eigenvalue : 4.58316E-06
Time after variat. SCF: 1521.8
Time prior to 1st pass: 1521.8
Total DFT energy = -885.341952016915
One electron energy = -3391.784305777816
Coulomb energy = 1517.755314973965
Exchange-Corr. energy = -111.947847435459
Nuclear repulsion energy = 1100.634886222395
Numeric. integr. density = 116.000047448516
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000012 0.000069 0.000004
2 C 1.065765 -0.040869 2.605510 0.000128 -0.000637 0.000036
3 C -1.541070 0.064505 2.495385 -0.000265 0.001367 -0.000151
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 1592.9 date: Sun May 8 11:46:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10083E-07
Largest S eigenvalue : 4.58168E-06
Time after variat. SCF: 1595.0
Time prior to 1st pass: 1595.0
Total DFT energy = -885.341952097643
One electron energy = -3391.781758921527
Coulomb energy = 1517.753124845772
Exchange-Corr. energy = -111.947726098859
Nuclear repulsion energy = 1100.634408076970
Numeric. integr. density = 116.000045297976
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000011 -0.000045 -0.000019
2 C 1.065765 -0.040869 2.605510 -0.000058 0.000592 -0.000045
3 C -1.541070 0.044505 2.495385 0.000243 -0.001356 0.000095
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 1664.3 date: Sun May 8 11:47:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09715E-07
Largest S eigenvalue : 4.59148E-06
Time after variat. SCF: 1666.4
Time prior to 1st pass: 1666.4
Total DFT energy = -885.341928812422
One electron energy = -3391.718187587001
Coulomb energy = 1517.719295697417
Exchange-Corr. energy = -111.947299697052
Nuclear repulsion energy = 1100.604262774214
Numeric. integr. density = 116.000046179791
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000266 0.000025 0.000054
2 C 1.065765 -0.040869 2.605510 0.000085 -0.000022 -0.001242
3 C -1.541070 0.054505 2.505385 0.000869 -0.000114 0.006038
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 1757.9 date: Sun May 8 11:49:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08792E-07
Largest S eigenvalue : 4.57517E-06
Time after variat. SCF: 1760.0
Time prior to 1st pass: 1760.0
Total DFT energy = -885.341928033309
One electron energy = -3391.850580352800
Coulomb energy = 1517.790528005256
Exchange-Corr. energy = -111.948322936678
Nuclear repulsion energy = 1100.666447250913
Numeric. integr. density = 116.000046634603
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000268 -0.000001 -0.000064
2 C 1.065765 -0.040869 2.605510 -0.000014 -0.000023 0.001233
3 C -1.541070 0.054505 2.485385 -0.000975 0.000130 -0.006133
4 C -2.803172 0.154391 0.212090 0.000000 0.000000 0.000000
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 1852.1 date: Sun May 8 11:50:49 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06537E-07
Largest S eigenvalue : 4.52837E-06
Time after variat. SCF: 1854.2
Time prior to 1st pass: 1854.3
Total DFT energy = -885.341919294767
One electron energy = -3391.966033558097
Coulomb energy = 1517.844057704779
Exchange-Corr. energy = -111.949073091822
Nuclear repulsion energy = 1100.729129650373
Numeric. integr. density = 116.000046884792
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000044 0.000017 0.000022
2 C 1.065765 -0.040869 2.605510 -0.000260 0.000002 -0.000313
3 C -1.541070 0.054505 2.495385 -0.001895 0.000076 -0.001324
4 C -2.793172 0.154391 0.212090 0.007558 -0.000336 0.000127
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 1931.2 date: Sun May 8 11:52:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.12005E-07
Largest S eigenvalue : 4.63930E-06
Time after variat. SCF: 1933.3
Time prior to 1st pass: 1933.4
Total DFT energy = -885.341919283691
One electron energy = -3391.601685597208
Coulomb energy = 1517.665142906480
Exchange-Corr. energy = -111.946538870334
Nuclear repulsion energy = 1100.541162277370
Numeric. integr. density = 116.000045874727
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000047 0.000007 -0.000034
2 C 1.065765 -0.040869 2.605510 0.000319 -0.000046 0.000299
3 C -1.541070 0.054505 2.495385 0.001875 -0.000063 0.001239
4 C -2.813172 0.154391 0.212090 -0.007677 0.000339 -0.000073
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 2009.0 date: Sun May 8 11:53:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10573E-07
Largest S eigenvalue : 4.57827E-06
Time after variat. SCF: 2011.2
Time prior to 1st pass: 2011.3
Total DFT energy = -885.341951796318
One electron energy = -3391.778026674245
Coulomb energy = 1517.752670161916
Exchange-Corr. energy = -111.947669621667
Nuclear repulsion energy = 1100.631074337679
Numeric. integr. density = 116.000046283471
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000063 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000047 0.000047 0.000006
3 C -1.541070 0.054505 2.495385 0.000076 -0.000614 0.000080
4 C -2.803172 0.164391 0.212090 -0.000342 0.001400 -0.000056
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 2085.0 date: Sun May 8 11:54:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08728E-07
Largest S eigenvalue : 4.58757E-06
Time after variat. SCF: 2087.1
Time prior to 1st pass: 2087.1
Total DFT energy = -885.341951798282
One electron energy = -3391.788247924928
Coulomb energy = 1517.755864543577
Exchange-Corr. energy = -111.947902598926
Nuclear repulsion energy = 1100.638334181995
Numeric. integr. density = 116.000046457600
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 -0.000039 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000014 -0.000091 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000087 0.000625 -0.000133
4 C -2.803172 0.144391 0.212090 0.000330 -0.001403 0.000117
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 2162.6 date: Sun May 8 11:55:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09996E-07
Largest S eigenvalue : 4.55255E-06
Time after variat. SCF: 2164.7
Time prior to 1st pass: 2164.7
Total DFT energy = -885.341924429381
One electron energy = -3391.779768330518
Coulomb energy = 1517.752836585335
Exchange-Corr. energy = -111.947844577106
Nuclear repulsion energy = 1100.632851892908
Numeric. integr. density = 116.000046572545
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000013 0.000013 0.000002
2 C 1.065765 -0.040869 2.605510 -0.000710 0.000013 0.000282
3 C -1.541070 0.054505 2.495385 -0.000720 0.000086 -0.002791
4 C -2.803172 0.154391 0.222090 0.000164 -0.000093 0.006859
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 2261.5 date: Sun May 8 11:57:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08488E-07
Largest S eigenvalue : 4.61274E-06
Time after variat. SCF: 2263.6
Time prior to 1st pass: 2263.6
Total DFT energy = -885.341925018277
One electron energy = -3391.789339067188
Coulomb energy = 1517.757172199720
Exchange-Corr. energy = -111.947783898797
Nuclear repulsion energy = 1100.638025747989
Numeric. integr. density = 116.000046238583
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000009 0.000011 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000769 -0.000057 -0.000293
3 C -1.541070 0.054505 2.495385 0.000650 -0.000070 0.002647
4 C -2.803172 0.154391 0.202090 -0.000059 0.000083 -0.006784
5 H -4.835579 0.274688 0.144878 0.000000 0.000000 0.000000
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 2362.4 date: Sun May 8 11:59:19 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09326E-07
Largest S eigenvalue : 4.58573E-06
Time after variat. SCF: 2364.6
Time prior to 1st pass: 2364.6
Total DFT energy = -885.341938933987
One electron energy = -3391.840040817284
Coulomb energy = 1517.782488178255
Exchange-Corr. energy = -111.949935724136
Nuclear repulsion energy = 1100.665549429178
Numeric. integr. density = 116.000046416618
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000010 0.000011 0.000011
2 C 1.065765 -0.040869 2.605510 -0.000009 -0.000013 0.000003
3 C -1.541070 0.054505 2.495385 -0.000108 0.000015 -0.000054
4 C -2.803172 0.154391 0.212090 -0.003530 0.000174 -0.000082
5 H -4.825579 0.274688 0.144878 0.003737 -0.000214 0.000118
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 2440.8 date: Sun May 8 12:00:37 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09184E-07
Largest S eigenvalue : 4.57897E-06
Time after variat. SCF: 2442.9
Time prior to 1st pass: 2443.0
Total DFT energy = -885.341939196485
One electron energy = -3391.728002417580
Coulomb energy = 1517.726948694777
Exchange-Corr. energy = -111.945680172227
Nuclear repulsion energy = 1100.604794698544
Numeric. integr. density = 116.000046386099
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000013 -0.000023
2 C 1.065765 -0.040869 2.605510 0.000071 -0.000031 -0.000014
3 C -1.541070 0.054505 2.495385 0.000091 -0.000003 -0.000006
4 C -2.803172 0.154391 0.212090 0.003402 -0.000169 0.000139
5 H -4.845579 0.274688 0.144878 -0.003659 0.000186 -0.000117
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 2518.9 date: Sun May 8 12:01:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09115E-07
Largest S eigenvalue : 4.58444E-06
Time after variat. SCF: 2521.0
Time prior to 1st pass: 2521.1
Total DFT energy = -885.341957497001
One electron energy = -3391.781232238984
Coulomb energy = 1517.753199461972
Exchange-Corr. energy = -111.947674785854
Nuclear repulsion energy = 1100.633750065865
Numeric. integr. density = 116.000046224090
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000014 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000033 0.000029 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000001 0.000064 -0.000033
4 C -2.803172 0.154391 0.212090 0.000170 -0.000413 0.000038
5 H -4.835579 0.284688 0.144878 -0.000215 0.000270 0.000001
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 2599.0 date: Sun May 8 12:03:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09414E-07
Largest S eigenvalue : 4.58054E-06
Time after variat. SCF: 2601.1
Time prior to 1st pass: 2601.2
Total DFT energy = -885.341957256888
One electron energy = -3391.786309174860
Coulomb energy = 1517.755953132003
Exchange-Corr. energy = -111.947917072954
Nuclear repulsion energy = 1100.636315858922
Numeric. integr. density = 116.000046554225
Total iterative time = 32.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000010 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000029 -0.000073 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000015 -0.000052 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000171 0.000408 0.000023
5 H -4.835579 0.264688 0.144878 0.000171 -0.000288 -0.000003
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 2678.0 date: Sun May 8 12:04:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09064E-07
Largest S eigenvalue : 4.59005E-06
Time after variat. SCF: 2680.1
Time prior to 1st pass: 2680.1
Total DFT energy = -885.341955604337
One electron energy = -3391.785048107116
Coulomb energy = 1517.755370273308
Exchange-Corr. energy = -111.947903916010
Nuclear repulsion energy = 1100.635626145481
Numeric. integr. density = 116.000046421902
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000009 0.000012 0.000005
2 C 1.065765 -0.040869 2.605510 0.000021 -0.000019 -0.000060
3 C -1.541070 0.054505 2.495385 -0.000277 0.000022 0.000035
4 C -2.803172 0.154391 0.212090 -0.000119 -0.000005 -0.000566
5 H -4.835579 0.274688 0.154878 0.000096 -0.000008 0.000550
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 2755.8 date: Sun May 8 12:05:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09448E-07
Largest S eigenvalue : 4.57465E-06
Time after variat. SCF: 2758.0
Time prior to 1st pass: 2758.0
Total DFT energy = -885.341955733034
One electron energy = -3391.782668748265
Coulomb energy = 1517.753858907815
Exchange-Corr. energy = -111.947687780410
Nuclear repulsion energy = 1100.634541887826
Numeric. integr. density = 116.000046364682
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000012 0.000012 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000024 0.000049
3 C -1.541070 0.054505 2.495385 0.000258 -0.000010 -0.000098
4 C -2.803172 0.154391 0.212090 0.000117 0.000002 0.000628
5 H -4.835579 0.274688 0.134878 -0.000137 -0.000013 -0.000553
6 C -1.385816 0.098109 -1.985996 0.000000 0.000000 0.000000
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 2834.9 date: Sun May 8 12:07:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08604E-07
Largest S eigenvalue : 4.58699E-06
Time after variat. SCF: 2837.0
Time prior to 1st pass: 2837.0
Total DFT energy = -885.341926548835
One electron energy = -3391.827980045175
Coulomb energy = 1517.777705574092
Exchange-Corr. energy = -111.947930431790
Nuclear repulsion energy = 1100.656278354037
Numeric. integr. density = 116.000046734762
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000005 0.000012 0.000002
2 C 1.065765 -0.040869 2.605510 -0.000474 -0.000003 0.000247
3 C -1.541070 0.054505 2.495385 0.000562 -0.000006 0.000272
4 C -2.803172 0.154391 0.212090 -0.001923 0.000085 0.000693
5 H -4.835579 0.274688 0.144878 -0.000111 -0.000014 0.000251
6 C -1.375816 0.098109 -1.985996 0.006462 -0.000399 -0.000775
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 2938.4 date: Sun May 8 12:08:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09789E-07
Largest S eigenvalue : 4.57785E-06
Time after variat. SCF: 2940.6
Time prior to 1st pass: 2940.7
Total DFT energy = -885.341927105623
One electron energy = -3391.740532390264
Coulomb energy = 1517.731986637259
Exchange-Corr. energy = -111.947695024828
Nuclear repulsion energy = 1100.614313672211
Numeric. integr. density = 116.000046094455
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000007 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000534 -0.000041 -0.000258
3 C -1.541070 0.054505 2.495385 -0.000577 0.000018 -0.000331
4 C -2.803172 0.154391 0.212090 0.001919 -0.000089 -0.000663
5 H -4.835579 0.274688 0.144878 0.000083 -0.000007 -0.000256
6 C -1.395816 0.098109 -1.985996 -0.006346 0.000412 0.000787
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 3042.1 date: Sun May 8 12:10:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11303E-07
Largest S eigenvalue : 4.59004E-06
Time after variat. SCF: 3044.2
Time prior to 1st pass: 3044.2
Total DFT energy = -885.341950870744
One electron energy = -3391.778694597761
Coulomb energy = 1517.751818274696
Exchange-Corr. energy = -111.947707161091
Nuclear repulsion energy = 1100.632632613412
Numeric. integr. density = 116.000045963791
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000007 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000069 -0.000040 -0.000026
3 C -1.541070 0.054505 2.495385 -0.000057 0.000043 -0.000042
4 C -2.803172 0.154391 0.212090 0.000068 -0.000615 0.000064
5 H -4.835579 0.274688 0.144878 -0.000010 0.000051 -0.000015
6 C -1.385816 0.108109 -1.985996 -0.000394 0.001590 0.000112
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 3122.9 date: Sun May 8 12:11:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08114E-07
Largest S eigenvalue : 4.57537E-06
Time after variat. SCF: 3125.0
Time prior to 1st pass: 3125.0
Total DFT energy = -885.341951023722
One electron energy = -3391.787376971514
Coulomb energy = 1517.756610888026
Exchange-Corr. energy = -111.947867453766
Nuclear repulsion energy = 1100.636682513533
Numeric. integr. density = 116.000046754709
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000017 -0.000004
2 C 1.065765 -0.040869 2.605510 -0.000009 -0.000003 0.000014
3 C -1.541070 0.054505 2.495385 0.000041 -0.000031 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000089 0.000614 0.000008
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000072 0.000012
6 C -1.385816 0.088109 -1.985996 0.000418 -0.001576 -0.000112
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 3201.6 date: Sun May 8 12:13:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.07085E-07
Largest S eigenvalue : 4.57270E-06
Time after variat. SCF: 3203.7
Time prior to 1st pass: 3203.7
Total DFT energy = -885.341929402361
One electron energy = -3391.827235338571
Coulomb energy = 1517.778922258385
Exchange-Corr. energy = -111.948344465962
Nuclear repulsion energy = 1100.654728143787
Numeric. integr. density = 116.000046500332
Total iterative time = 54.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000012 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000322 -0.000028 -0.000177
3 C -1.541070 0.054505 2.495385 -0.000226 0.000004 -0.000666
4 C -2.803172 0.154391 0.212090 0.001315 -0.000013 -0.002555
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000026 0.000051
6 C -1.385816 0.098109 -1.975996 -0.000809 0.000125 0.005902
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 3308.0 date: Sun May 8 12:15:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11421E-07
Largest S eigenvalue : 4.59233E-06
Time after variat. SCF: 3310.1
Time prior to 1st pass: 3310.1
Total DFT energy = -885.341929399255
One electron energy = -3391.741399759751
Coulomb energy = 1517.730802905051
Exchange-Corr. energy = -111.947275337289
Nuclear repulsion energy = 1100.615942792735
Numeric. integr. density = 116.000046247712
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000006 0.000012 -0.000009
2 C 1.065765 -0.040869 2.605510 -0.000259 -0.000016 0.000163
3 C -1.541070 0.054505 2.495385 0.000208 0.000008 0.000599
4 C -2.803172 0.154391 0.212090 -0.001278 0.000007 0.002552
5 H -4.835579 0.274688 0.144878 -0.000017 0.000005 -0.000052
6 C -1.385816 0.098109 -1.995996 0.000746 -0.000107 -0.005879
7 C 1.263154 -0.012205 -2.042891 0.000000 0.000000 0.000000
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 3411.0 date: Sun May 8 12:16:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09766E-07
Largest S eigenvalue : 4.57255E-06
Time after variat. SCF: 3413.1
Time prior to 1st pass: 3413.1
Total DFT energy = -885.341928520691
One electron energy = -3391.724769647971
Coulomb energy = 1517.725310600465
Exchange-Corr. energy = -111.947367094584
Nuclear repulsion energy = 1100.604897621399
Numeric. integr. density = 116.000045374859
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000018 0.000012 0.000025
2 C 1.065765 -0.040869 2.605510 0.000654 -0.000034 -0.000174
3 C -1.541070 0.054505 2.495385 -0.000471 0.000028 -0.000350
4 C -2.803172 0.154391 0.212090 -0.000274 -0.000005 0.000729
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000006 0.000018
6 C -1.385816 0.098109 -1.985996 -0.002727 0.000082 -0.000150
7 C 1.273154 -0.012205 -2.042891 0.006073 -0.000126 -0.000074
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 3516.2 date: Sun May 8 12:18:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08691E-07
Largest S eigenvalue : 4.59211E-06
Time after variat. SCF: 3518.3
Time prior to 1st pass: 3518.3
Total DFT energy = -885.341927811652
One electron energy = -3391.843889247920
Coulomb energy = 1517.784466623576
Exchange-Corr. energy = -111.948254141289
Nuclear repulsion energy = 1100.665748953981
Numeric. integr. density = 116.000047172170
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000020 0.000012 -0.000037
2 C 1.065765 -0.040869 2.605510 -0.000594 -0.000010 0.000163
3 C -1.541070 0.054505 2.495385 0.000455 -0.000017 0.000290
4 C -2.803172 0.154391 0.212090 0.000266 0.000002 -0.000675
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000015 -0.000021
6 C -1.385816 0.098109 -1.985996 0.002866 -0.000071 0.000153
7 C 1.253154 -0.012205 -2.042891 -0.006192 0.000149 0.000040
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 3624.4 date: Sun May 8 12:20:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.05395E-07
Largest S eigenvalue : 4.56354E-06
Time after variat. SCF: 3626.5
Time prior to 1st pass: 3626.5
Total DFT energy = -885.341949556647
One electron energy = -3391.780461408007
Coulomb energy = 1517.753062273260
Exchange-Corr. energy = -111.948238160081
Nuclear repulsion energy = 1100.633687738181
Numeric. integr. density = 116.000045965293
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000067 -0.000008
2 C 1.065765 -0.040869 2.605510 0.000001 0.000037 0.000011
3 C -1.541070 0.054505 2.495385 0.000006 -0.000023 -0.000008
4 C -2.803172 0.154391 0.212090 0.000001 0.000057 0.000000
5 H -4.835579 0.274688 0.144878 -0.000008 0.000044 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000059 -0.000637 -0.000009
7 C 1.263154 -0.002205 -2.042891 -0.000138 0.001811 -0.000153
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 3707.9 date: Sun May 8 12:21:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.14394E-07
Largest S eigenvalue : 4.60286E-06
Time after variat. SCF: 3710.0
Time prior to 1st pass: 3710.1
Total DFT energy = -885.341949595478
One electron energy = -3391.785612598773
Coulomb energy = 1517.755324966121
Exchange-Corr. energy = -111.947334535474
Nuclear repulsion energy = 1100.635672572648
Numeric. integr. density = 116.000046801927
Total iterative time = 32.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 -0.000043 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000061 -0.000080 -0.000024
3 C -1.541070 0.054505 2.495385 -0.000022 0.000034 -0.000054
4 C -2.803172 0.154391 0.212090 -0.000016 -0.000059 0.000060
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000065 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000042 0.000653 0.000015
7 C 1.263154 -0.022205 -2.042891 0.000132 -0.001794 0.000112
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 3791.3 date: Sun May 8 12:23:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08014E-07
Largest S eigenvalue : 4.59639E-06
Time after variat. SCF: 3793.4
Time prior to 1st pass: 3793.4
Total DFT energy = -885.341927826077
One electron energy = -3391.880264268287
Coulomb energy = 1517.802484375091
Exchange-Corr. energy = -111.948533678163
Nuclear repulsion energy = 1100.684385745282
Numeric. integr. density = 116.000047700219
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000034 0.000011 -0.000025
2 C 1.065765 -0.040869 2.605510 0.000290 -0.000020 -0.000548
3 C -1.541070 0.054505 2.495385 -0.000330 0.000021 -0.000173
4 C -2.803172 0.154391 0.212090 0.000270 -0.000024 0.000388
5 H -4.835579 0.274688 0.144878 0.000001 -0.000007 -0.000046
6 C -1.385816 0.098109 -1.985996 0.000374 -0.000049 -0.001234
7 C 1.263154 -0.012205 -2.032891 -0.000021 -0.000121 0.006188
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 3897.1 date: Sun May 8 12:24:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.10485E-07
Largest S eigenvalue : 4.56793E-06
Time after variat. SCF: 3899.2
Time prior to 1st pass: 3899.3
Total DFT energy = -885.341927987630
One electron energy = -3391.688217486694
Coulomb energy = 1517.707189537200
Exchange-Corr. energy = -111.947085498818
Nuclear repulsion energy = 1100.586185460682
Numeric. integr. density = 116.000044852733
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000030 0.000013 0.000013
2 C 1.065765 -0.040869 2.605510 -0.000226 -0.000023 0.000527
3 C -1.541070 0.054505 2.495385 0.000311 -0.000009 0.000110
4 C -2.803172 0.154391 0.212090 -0.000286 0.000020 -0.000325
5 H -4.835579 0.274688 0.144878 -0.000032 -0.000013 0.000043
6 C -1.385816 0.098109 -1.985996 -0.000355 0.000065 0.001241
7 C 1.263154 -0.012205 -2.052891 0.000093 0.000138 -0.006182
8 C 2.395912 -0.092536 0.353624 0.000000 0.000000 0.000000
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4003.8 date: Sun May 8 12:26:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11591E-07
Largest S eigenvalue : 4.58963E-06
Time after variat. SCF: 4006.0
Time prior to 1st pass: 4006.0
Total DFT energy = -885.341932126250
One electron energy = -3391.726310379644
Coulomb energy = 1517.723076747914
Exchange-Corr. energy = -111.947282152231
Nuclear repulsion energy = 1100.608583657710
Numeric. integr. density = 116.000046117147
Total iterative time = 54.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000127 0.000028 -0.000112
2 C 1.065765 -0.040869 2.605510 -0.001608 -0.000030 0.001132
3 C -1.541070 0.054505 2.495385 -0.000365 0.000030 0.000217
4 C -2.803172 0.154391 0.212090 -0.000028 -0.000007 0.000075
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000011 -0.000000
6 C -1.385816 0.098109 -1.985996 -0.000245 0.000007 -0.000301
7 C 1.263154 -0.012205 -2.042891 -0.001458 0.000090 -0.000833
8 C 2.405912 -0.092536 0.353624 0.005371 -0.000179 -0.000206
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4111.6 date: Sun May 8 12:28:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.06962E-07
Largest S eigenvalue : 4.57508E-06
Time after variat. SCF: 4113.7
Time prior to 1st pass: 4113.7
Total DFT energy = -885.341931983289
One electron energy = -3391.842397686762
Coulomb energy = 1517.786659194171
Exchange-Corr. energy = -111.948335193076
Nuclear repulsion energy = 1100.662141702378
Numeric. integr. density = 116.000046683518
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000125 -0.000003 0.000100
2 C 1.065765 -0.040869 2.605510 0.001674 -0.000016 -0.001169
3 C -1.541070 0.054505 2.495385 0.000350 -0.000019 -0.000282
4 C -2.803172 0.154391 0.212090 0.000013 0.000004 -0.000014
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000273 0.000008 0.000308
7 C 1.263154 -0.012205 -2.042891 0.001449 -0.000071 0.000811
8 C 2.385912 -0.092536 0.353624 -0.005351 0.000199 0.000285
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4220.1 date: Sun May 8 12:30:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.11159E-07
Largest S eigenvalue : 4.58982E-06
Time after variat. SCF: 4222.3
Time prior to 1st pass: 4222.3
Total DFT energy = -885.341950879118
One electron energy = -3391.783404415013
Coulomb energy = 1517.754127338356
Exchange-Corr. energy = -111.947706082269
Nuclear repulsion energy = 1100.635032279808
Numeric. integr. density = 116.000045992720
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000000 0.000072 0.000000
2 C 1.065765 -0.040869 2.605510 0.000031 -0.000629 -0.000048
3 C -1.541070 0.054505 2.495385 0.000019 0.000040 -0.000020
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000018 0.000004
5 H -4.835579 0.274688 0.144878 -0.000018 -0.000016 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000034 0.000045 0.000033
7 C 1.263154 -0.012205 -2.042891 0.000077 -0.000639 0.000025
8 C 2.395912 -0.082536 0.353624 -0.000215 0.001577 0.000208
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4302.9 date: Sun May 8 12:31:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08257E-07
Largest S eigenvalue : 4.57560E-06
Time after variat. SCF: 4305.1
Time prior to 1st pass: 4305.1
Total DFT energy = -885.341951121314
One electron energy = -3391.782667539648
Coulomb energy = 1517.754302625075
Exchange-Corr. energy = -111.947868499750
Nuclear repulsion energy = 1100.634282293009
Numeric. integr. density = 116.000046732568
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 -0.000048 -0.000017
2 C 1.065765 -0.040869 2.605510 0.000027 0.000586 0.000044
3 C -1.541070 0.054505 2.495385 -0.000035 -0.000028 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000007 0.000016 0.000059
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000005 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000009 -0.000029 -0.000027
7 C 1.263154 -0.012205 -2.042891 -0.000087 0.000657 -0.000064
8 C 2.395912 -0.102536 0.353624 0.000176 -0.001556 -0.000148
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4390.1 date: Sun May 8 12:33:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08807E-07
Largest S eigenvalue : 4.57443E-06
Time after variat. SCF: 4392.2
Time prior to 1st pass: 4392.3
Total DFT energy = -885.341923823682
One electron energy = -3391.764182296195
Coulomb energy = 1517.745092156012
Exchange-Corr. energy = -111.947951041084
Nuclear repulsion energy = 1100.625117357585
Numeric. integr. density = 116.000046129786
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000145 0.000009 -0.000179
2 C 1.065765 -0.040869 2.605510 0.000590 -0.000043 -0.002886
3 C -1.541070 0.054505 2.495385 0.000757 -0.000052 0.000265
4 C -2.803172 0.154391 0.212090 0.000002 0.000007 -0.000625
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000010 -0.000012
6 C -1.385816 0.098109 -1.985996 -0.000739 0.000048 0.000273
7 C 1.263154 -0.012205 -2.042891 -0.000283 0.000065 -0.002553
8 C 2.395912 -0.092536 0.363624 -0.000317 0.000205 0.006981
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4497.9 date: Sun May 8 12:34:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09539E-07
Largest S eigenvalue : 4.59071E-06
Time after variat. SCF: 4500.2
Time prior to 1st pass: 4500.2
Total DFT energy = -885.341924329023
One electron energy = -3391.804270493411
Coulomb energy = 1517.764604538933
Exchange-Corr. energy = -111.947679175779
Nuclear repulsion energy = 1100.645420801234
Numeric. integr. density = 116.000046641903
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000142 0.000016 0.000162
2 C 1.065765 -0.040869 2.605510 -0.000479 -0.000003 0.002799
3 C -1.541070 0.054505 2.495385 -0.000772 0.000064 -0.000327
4 C -2.803172 0.154391 0.212090 -0.000018 -0.000010 0.000688
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000011 0.000010
6 C -1.385816 0.098109 -1.985996 0.000768 -0.000032 -0.000268
7 C 1.263154 -0.012205 -2.042891 0.000318 -0.000050 0.002596
8 C 2.395912 -0.092536 0.343624 0.000178 -0.000176 -0.006926
9 C 2.761447 0.114379 -4.454164 0.000000 0.000000 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4604.9 date: Sun May 8 12:36:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09188E-07
Largest S eigenvalue : 4.58772E-06
Time after variat. SCF: 4607.0
Time prior to 1st pass: 4607.1
Total DFT energy = -885.341930120661
One electron energy = -3391.661133364002
Coulomb energy = 1517.693644140025
Exchange-Corr. energy = -111.947698268380
Nuclear repulsion energy = 1100.573257371696
Numeric. integr. density = 116.000046516604
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000014 -0.000023
2 C 1.065765 -0.040869 2.605510 -0.000013 -0.000026 -0.000042
3 C -1.541070 0.054505 2.495385 -0.000011 0.000005 -0.000026
4 C -2.803172 0.154391 0.212090 -0.000041 0.000009 0.000028
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 0.000006
6 C -1.385816 0.098109 -1.985996 -0.000210 0.000025 0.000285
7 C 1.263154 -0.012205 -2.042891 -0.001182 -0.000003 0.000423
8 C 2.395912 -0.092536 0.353624 0.000166 -0.000021 0.000018
9 C 2.771447 0.114379 -4.454164 0.005674 0.000057 0.000591
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 4692.0 date: Sun May 8 12:38:08 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09321E-07
Largest S eigenvalue : 4.57687E-06
Time after variat. SCF: 4694.2
Time prior to 1st pass: 4694.2
Total DFT energy = -885.341930375017
One electron energy = -3391.906651289376
Coulomb energy = 1517.815578909443
Exchange-Corr. energy = -111.947896482020
Nuclear repulsion energy = 1100.697038486936
Numeric. integr. density = 116.000046259473
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000010 0.000010
2 C 1.065765 -0.040869 2.605510 0.000074 -0.000018 0.000030
3 C -1.541070 0.054505 2.495385 -0.000006 0.000007 -0.000034
4 C -2.803172 0.154391 0.212090 0.000026 -0.000011 0.000033
5 H -4.835579 0.274688 0.144878 -0.000014 -0.000011 -0.000009
6 C -1.385816 0.098109 -1.985996 0.000240 -0.000010 -0.000283
7 C 1.263154 -0.012205 -2.042891 0.001178 0.000020 -0.000474
8 C 2.395912 -0.092536 0.353624 -0.000213 0.000044 0.000040
9 C 2.751447 0.114379 -4.454164 -0.005612 0.000027 -0.000563
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 4781.3 date: Sun May 8 12:39:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09982E-07
Largest S eigenvalue : 4.59116E-06
Time after variat. SCF: 4783.4
Time prior to 1st pass: 4783.4
Total DFT energy = -885.341931444603
One electron energy = -3391.759258405281
Coulomb energy = 1517.740479914123
Exchange-Corr. energy = -111.947487038427
Nuclear repulsion energy = 1100.624334084981
Numeric. integr. density = 116.000046531585
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000011 0.000001
2 C 1.065765 -0.040869 2.605510 0.000033 0.000036 -0.000003
3 C -1.541070 0.054505 2.495385 0.000003 0.000002 -0.000047
4 C -2.803172 0.154391 0.212090 -0.000003 0.000056 0.000034
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000030 0.000075 -0.000000
7 C 1.263154 -0.012205 -2.042891 -0.000096 -0.000711 0.000144
8 C 2.395912 -0.092536 0.353624 -0.000041 0.000082 0.000033
9 C 2.761447 0.124379 -4.454164 0.000043 0.005424 -0.000121
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 4867.1 date: Sun May 8 12:41:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08546E-07
Largest S eigenvalue : 4.57360E-06
Time after variat. SCF: 4869.2
Time prior to 1st pass: 4869.2
Total DFT energy = -885.341931359174
One electron energy = -3391.807699053785
Coulomb energy = 1517.768317640577
Exchange-Corr. energy = -111.948099375041
Nuclear repulsion energy = 1100.645549429075
Numeric. integr. density = 116.000046232309
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000080 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000019 0.000009 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000012 -0.000059 0.000030
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000007 -0.000059 0.000007
7 C 1.263154 -0.012205 -2.042891 0.000082 0.000731 -0.000173
8 C 2.395912 -0.092536 0.353624 -0.000005 -0.000060 0.000027
9 C 2.761447 0.104379 -4.454164 -0.000015 -0.005498 0.000063
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 4951.7 date: Sun May 8 12:42:28 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09420E-07
Largest S eigenvalue : 4.57411E-06
Time after variat. SCF: 4953.9
Time prior to 1st pass: 4953.9
Total DFT energy = -885.341932780927
One electron energy = -3391.980539342934
Coulomb energy = 1517.852151591666
Exchange-Corr. energy = -111.947930858098
Nuclear repulsion energy = 1100.734385828438
Numeric. integr. density = 116.000046220111
Total iterative time = 32.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000007 0.000010 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000023 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000000 0.000007 -0.000042
4 C -2.803172 0.154391 0.212090 -0.000049 0.000009 0.000013
5 H -4.835579 0.274688 0.144878 -0.000029 -0.000012 0.000006
6 C -1.385816 0.098109 -1.985996 0.000193 0.000027 0.000058
7 C 1.263154 -0.012205 -2.042891 0.000454 0.000043 -0.001660
8 C 2.395912 -0.092536 0.353624 0.000061 0.000018 -0.000317
9 C 2.761447 0.114379 -4.444164 0.000551 -0.000054 0.005061
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 5041.1 date: Sun May 8 12:43:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09092E-07
Largest S eigenvalue : 4.59025E-06
Time after variat. SCF: 5043.2
Time prior to 1st pass: 5043.3
Total DFT energy = -885.341932916642
One electron energy = -3391.587481702187
Coulomb energy = 1517.657200483803
Exchange-Corr. energy = -111.947664576982
Nuclear repulsion energy = 1100.536012878724
Numeric. integr. density = 116.000046554954
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000014 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000021 0.000006
3 C -1.541070 0.054505 2.495385 -0.000017 0.000005 -0.000019
4 C -2.803172 0.154391 0.212090 0.000033 -0.000012 0.000049
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000009 -0.000009
6 C -1.385816 0.098109 -1.985996 -0.000166 -0.000011 -0.000054
7 C 1.263154 -0.012205 -2.042891 -0.000436 -0.000023 0.001581
8 C 2.395912 -0.092536 0.353624 -0.000104 0.000005 0.000371
9 C 2.761447 0.114379 -4.464164 -0.000622 0.000088 -0.005032
10 H 3.116417 -1.778645 -5.180416 0.000000 0.000000 0.000000
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 5129.4 date: Sun May 8 12:45:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09405E-07
Largest S eigenvalue : 4.58316E-06
Time after variat. SCF: 5131.6
Time prior to 1st pass: 5131.6
Total DFT energy = -885.341956055393
One electron energy = -3391.764099374732
Coulomb energy = 1517.745062417383
Exchange-Corr. energy = -111.947497761826
Nuclear repulsion energy = 1100.624578663781
Numeric. integr. density = 116.000046308845
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000025 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000004 0.000006 -0.000029
4 C -2.803172 0.154391 0.212090 -0.000014 -0.000012 0.000030
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000010 0.000000
6 C -1.385816 0.098109 -1.985996 0.000004 -0.000005 0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000056 0.000170 0.000047
8 C 2.395912 -0.092536 0.353624 -0.000026 0.000014 0.000024
9 C 2.761447 0.114379 -4.454164 -0.000492 0.000432 0.000174
10 H 3.126417 -1.778645 -5.180416 0.000541 -0.000458 -0.000210
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 5216.6 date: Sun May 8 12:46:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09109E-07
Largest S eigenvalue : 4.58154E-06
Time after variat. SCF: 5218.7
Time prior to 1st pass: 5218.7
Total DFT energy = -885.341956081839
One electron energy = -3391.803554794744
Coulomb energy = 1517.764136832599
Exchange-Corr. energy = -111.948096375748
Nuclear repulsion energy = 1100.645558256053
Numeric. integr. density = 116.000046422129
Total iterative time = 32.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000019 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000012 0.000006 -0.000032
4 C -2.803172 0.154391 0.212090 -0.000002 0.000009 0.000032
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000022 0.000020 -0.000008
7 C 1.263154 -0.012205 -2.042891 0.000047 -0.000152 -0.000084
8 C 2.395912 -0.092536 0.353624 -0.000020 0.000009 0.000036
9 C 2.761447 0.114379 -4.454164 0.000489 -0.000410 -0.000165
10 H 3.106417 -1.778645 -5.180416 -0.000530 0.000450 0.000206
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 5304.3 date: Sun May 8 12:48:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09581E-07
Largest S eigenvalue : 4.58325E-06
Time after variat. SCF: 5306.6
Time prior to 1st pass: 5306.6
Total DFT energy = -885.341943563023
One electron energy = -3391.819801696218
Coulomb energy = 1517.771980401031
Exchange-Corr. energy = -111.949382706496
Nuclear repulsion energy = 1100.655260438660
Numeric. integr. density = 116.000046439871
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000012 0.000006
2 C 1.065765 -0.040869 2.605510 0.000058 -0.000027 -0.000013
3 C -1.541070 0.054505 2.495385 -0.000023 0.000008 -0.000007
4 C -2.803172 0.154391 0.212090 -0.000012 -0.000005 0.000003
5 H -4.835579 0.274688 0.144878 -0.000030 -0.000009 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000022 0.000007 -0.000008
7 C 1.263154 -0.012205 -2.042891 0.000020 0.000059 -0.000054
8 C 2.395912 -0.092536 0.353624 -0.000018 0.000010 0.000017
9 C 2.761447 0.114379 -4.454164 0.000408 -0.002752 -0.000846
10 H 3.116417 -1.768645 -5.180416 -0.000464 0.003003 0.000963
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 5394.7 date: Sun May 8 12:49:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.08929E-07
Largest S eigenvalue : 4.58144E-06
Time after variat. SCF: 5396.8
Time prior to 1st pass: 5396.8
Total DFT energy = -885.341943763257
One electron energy = -3391.748067453675
Coulomb energy = 1517.737333756531
Exchange-Corr. energy = -111.946226838316
Nuclear repulsion energy = 1100.615016772203
Numeric. integr. density = 116.000046315108
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000012 -0.000019
2 C 1.065765 -0.040869 2.605510 0.000004 -0.000017 0.000002
3 C -1.541070 0.054505 2.495385 0.000006 0.000004 -0.000053
4 C -2.803172 0.154391 0.212090 -0.000003 0.000002 0.000058
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000012 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000004 0.000008 0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000029 -0.000040 0.000016
8 C 2.395912 -0.092536 0.353624 -0.000029 0.000012 0.000042
9 C 2.761447 0.114379 -4.454164 -0.000389 0.002689 0.000815
10 H 3.116417 -1.788645 -5.180416 0.000452 -0.002927 -0.000927
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 5480.8 date: Sun May 8 12:51:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09045E-07
Largest S eigenvalue : 4.58111E-06
Time after variat. SCF: 5482.9
Time prior to 1st pass: 5482.9
Total DFT energy = -885.341954466937
One electron energy = -3391.818789210688
Coulomb energy = 1517.771590246473
Exchange-Corr. energy = -111.948421584498
Nuclear repulsion energy = 1100.653666081776
Numeric. integr. density = 116.000046451661
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000011 0.000002
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000009 -0.000015
3 C -1.541070 0.054505 2.495385 -0.000010 0.000007 -0.000022
4 C -2.803172 0.154391 0.212090 -0.000007 0.000007 0.000014
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000017 0.000012 -0.000006
7 C 1.263154 -0.012205 -2.042891 0.000056 -0.000248 -0.000150
8 C 2.395912 -0.092536 0.353624 -0.000015 0.000025 0.000014
9 C 2.761447 0.114379 -4.454164 0.000169 -0.000863 -0.000741
10 H 3.116417 -1.778645 -5.170416 -0.000208 0.000947 0.000842
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 5567.2 date: Sun May 8 12:52:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09470E-07
Largest S eigenvalue : 4.58358E-06
Time after variat. SCF: 5569.3
Time prior to 1st pass: 5569.4
Total DFT energy = -885.341954470395
One electron energy = -3391.748906192891
Coulomb energy = 1517.737626578056
Exchange-Corr. energy = -111.947172724633
Nuclear repulsion energy = 1100.616497869073
Numeric. integr. density = 116.000046268667
Total iterative time = 32.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000013 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000024 -0.000035 0.000003
3 C -1.541070 0.054505 2.495385 -0.000007 0.000005 -0.000037
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000010 0.000047
5 H -4.835579 0.274688 0.144878 -0.000010 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000010 0.000004 0.000010
7 C 1.263154 -0.012205 -2.042891 -0.000062 0.000263 0.000111
8 C 2.395912 -0.092536 0.353624 -0.000032 -0.000002 0.000044
9 C 2.761447 0.114379 -4.454164 -0.000169 0.000872 0.000753
10 H 3.116417 -1.778645 -5.190416 0.000212 -0.000941 -0.000847
11 H 1.741096 1.151240 -5.900142 0.000000 0.000000 0.000000
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 5653.6 date: Sun May 8 12:54:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09420E-07
Largest S eigenvalue : 4.58356E-06
Time after variat. SCF: 5655.7
Time prior to 1st pass: 5655.8
Total DFT energy = -885.341952064414
One electron energy = -3391.781500244440
Coulomb energy = 1517.753851511323
Exchange-Corr. energy = -111.948583524428
Nuclear repulsion energy = 1100.634280193131
Numeric. integr. density = 116.000046091409
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000014 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000014 0.000006 -0.000023
4 C -2.803172 0.154391 0.212090 -0.000012 0.000002 0.000027
5 H -4.835579 0.274688 0.144878 -0.000012 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000018 -0.000002 -0.000004
7 C 1.263154 -0.012205 -2.042891 0.000112 -0.000107 0.000111
8 C 2.395912 -0.092536 0.353624 -0.000046 0.000019 0.000051
9 C 2.761447 0.114379 -4.454164 -0.001199 0.000728 -0.000963
10 H 3.116417 -1.778645 -5.180416 -0.000032 0.000018 -0.000044
11 H 1.751096 1.151240 -5.900142 0.001318 -0.000775 0.001024
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 5742.2 date: Sun May 8 12:55:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09090E-07
Largest S eigenvalue : 4.58114E-06
Time after variat. SCF: 5744.3
Time prior to 1st pass: 5744.3
Total DFT energy = -885.341952137852
One electron energy = -3391.786238878994
Coulomb energy = 1517.755393087077
Exchange-Corr. energy = -111.947013983879
Nuclear repulsion energy = 1100.635907637944
Numeric. integr. density = 116.000046685702
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000013 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000030 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000004 0.000006 -0.000036
4 C -2.803172 0.154391 0.212090 -0.000003 -0.000004 0.000034
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000007 0.000018 0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000119 0.000123 -0.000150
8 C 2.395912 -0.092536 0.353624 -0.000001 0.000004 0.000009
9 C 2.761447 0.114379 -4.454164 0.001200 -0.000700 0.000955
10 H 3.116417 -1.778645 -5.180416 0.000038 -0.000019 0.000042
11 H 1.731096 1.151240 -5.900142 -0.001309 0.000765 -0.001008
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 5828.7 date: Sun May 8 12:57:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09380E-07
Largest S eigenvalue : 4.58247E-06
Time after variat. SCF: 5830.9
Time prior to 1st pass: 5830.9
Total DFT energy = -885.341952626949
One electron energy = -3391.759317226979
Coulomb energy = 1517.742872826735
Exchange-Corr. energy = -111.946963621560
Nuclear repulsion energy = 1100.621455394855
Numeric. integr. density = 116.000046272017
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000011 -0.000015
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000021 -0.000013
3 C -1.541070 0.054505 2.495385 -0.000008 0.000006 -0.000035
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000001 0.000042
5 H -4.835579 0.274688 0.144878 -0.000007 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000004 0.000012 0.000006
7 C 1.263154 -0.012205 -2.042891 0.000000 -0.000005 -0.000047
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000015 0.000043
9 C 2.761447 0.114379 -4.454164 0.000672 -0.001145 0.000987
10 H 3.116417 -1.778645 -5.180416 0.000156 -0.000157 0.000207
11 H 1.741096 1.161240 -5.900142 -0.000764 0.001213 -0.001058
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 5916.1 date: Sun May 8 12:58:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09129E-07
Largest S eigenvalue : 4.58223E-06
Time after variat. SCF: 5918.2
Time prior to 1st pass: 5918.3
Total DFT energy = -885.341952661751
One electron energy = -3391.808345652208
Coulomb energy = 1517.766334196975
Exchange-Corr. energy = -111.948633460752
Nuclear repulsion energy = 1100.648692254235
Numeric. integr. density = 116.000046501578
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000023 0.000002
3 C -1.541070 0.054505 2.495385 -0.000010 0.000006 -0.000024
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000001 0.000020
5 H -4.835579 0.274688 0.144878 -0.000025 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000021 0.000004 -0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000023 0.000009
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000008 0.000016
9 C 2.761447 0.114379 -4.454164 -0.000683 0.001160 -0.000998
10 H 3.116417 -1.778645 -5.180416 -0.000150 0.000156 -0.000210
11 H 1.741096 1.141240 -5.900142 0.000785 -0.001211 0.001073
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 6007.6 date: Sun May 8 13:00:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09321E-07
Largest S eigenvalue : 4.58213E-06
Time after variat. SCF: 6009.8
Time prior to 1st pass: 6009.8
Total DFT energy = -885.341948683161
One electron energy = -3391.830784537794
Coulomb energy = 1517.777634765514
Exchange-Corr. energy = -111.949092224018
Nuclear repulsion energy = 1100.660293313137
Numeric. integr. density = 116.000046164727
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000011 0.000003
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000027 -0.000016
3 C -1.541070 0.054505 2.495385 -0.000019 0.000008 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000006 0.000006
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000009 0.000000
6 C -1.385816 0.098109 -1.985996 0.000008 -0.000002 -0.000004
7 C 1.263154 -0.012205 -2.042891 -0.000138 0.000141 -0.000268
8 C 2.395912 -0.092536 0.353624 0.000013 0.000019 -0.000005
9 C 2.761447 0.114379 -4.454164 -0.000960 0.001004 -0.001786
10 H 3.116417 -1.778645 -5.180416 0.000058 -0.000041 0.000091
11 H 1.741096 1.151240 -5.890142 0.001042 -0.001079 0.001990
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 6095.5 date: Sun May 8 13:01:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09190E-07
Largest S eigenvalue : 4.58257E-06
Time after variat. SCF: 6097.7
Time prior to 1st pass: 6097.7
Total DFT energy = -885.341948791395
One electron energy = -3391.737038978165
Coulomb energy = 1517.731651230819
Exchange-Corr. energy = -111.946510327314
Nuclear repulsion energy = 1100.609949283265
Numeric. integr. density = 116.000046561584
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000013 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000017 0.000004
3 C -1.541070 0.054505 2.495385 0.000002 0.000004 -0.000042
4 C -2.803172 0.154391 0.212090 -0.000006 0.000003 0.000056
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000018 0.000018 0.000008
7 C 1.263154 -0.012205 -2.042891 0.000128 -0.000121 0.000226
8 C 2.395912 -0.092536 0.353624 -0.000060 0.000003 0.000064
9 C 2.761447 0.114379 -4.454164 0.000931 -0.000960 0.001769
10 H 3.116417 -1.778645 -5.180416 -0.000050 0.000038 -0.000091
11 H 1.741096 1.151240 -5.910142 -0.001005 0.001051 -0.001966
12 H 4.580563 1.009466 -4.143068 0.000000 0.000000 0.000000
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 6181.7 date: Sun May 8 13:02:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09133E-07
Largest S eigenvalue : 4.58202E-06
Time after variat. SCF: 6183.8
Time prior to 1st pass: 6183.9
Total DFT energy = -885.341944434442
One electron energy = -3391.741247292477
Coulomb energy = 1517.733489672063
Exchange-Corr. energy = -111.946228225598
Nuclear repulsion energy = 1100.612041411569
Numeric. integr. density = 116.000046679459
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000000 0.000012 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000007 -0.000018 0.000001
3 C -1.541070 0.054505 2.495385 -0.000001 0.000004 -0.000047
4 C -2.803172 0.154391 0.212090 -0.000009 -0.000001 0.000042
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000010 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000001 -0.000003 0.000033
7 C 1.263154 -0.012205 -2.042891 -0.000184 -0.000045 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000030 0.000026 0.000034
9 C 2.761447 0.114379 -4.454164 -0.002555 -0.001048 -0.000386
10 H 3.116417 -1.778645 -5.180416 0.000055 0.000009 -0.000003
11 H 1.741096 1.151240 -5.900142 -0.000118 -0.000053 -0.000029
12 H 4.590563 1.009466 -4.143068 0.002810 0.001143 0.000416
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 6268.2 date: Sun May 8 13:04:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09378E-07
Largest S eigenvalue : 4.58268E-06
Time after variat. SCF: 6270.3
Time prior to 1st pass: 6270.4
Total DFT energy = -885.341944222825
One electron energy = -3391.826660139485
Coulomb energy = 1517.775841691061
Exchange-Corr. energy = -111.949381045930
Nuclear repulsion energy = 1100.658255271530
Numeric. integr. density = 116.000046050123
Total iterative time = 32.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000002
2 C 1.065765 -0.040869 2.605510 0.000055 -0.000026 -0.000014
3 C -1.541070 0.054505 2.495385 -0.000016 0.000008 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000002 0.000020
5 H -4.835579 0.274688 0.144878 -0.000029 -0.000011 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000024 0.000019 -0.000027
7 C 1.263154 -0.012205 -2.042891 0.000176 0.000064 -0.000029
8 C 2.395912 -0.092536 0.353624 -0.000016 -0.000003 0.000026
9 C 2.761447 0.114379 -4.454164 0.002622 0.001107 0.000409
10 H 3.116417 -1.778645 -5.180416 -0.000051 -0.000013 0.000001
11 H 1.741096 1.151240 -5.900142 0.000127 0.000056 0.000026
12 H 4.570563 1.009466 -4.143068 -0.002871 -0.001181 -0.000429
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 6356.7 date: Sun May 8 13:05:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09394E-07
Largest S eigenvalue : 4.58255E-06
Time after variat. SCF: 6358.9
Time prior to 1st pass: 6359.0
Total DFT energy = -885.341953606950
One electron energy = -3391.761341663126
Coulomb energy = 1517.743916153776
Exchange-Corr. energy = -111.947085059606
Nuclear repulsion energy = 1100.622556962006
Numeric. integr. density = 116.000046242535
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000011 -0.000014
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000022 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000005 0.000005 -0.000031
4 C -2.803172 0.154391 0.212090 -0.000001 -0.000001 0.000030
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000000 0.000013 0.000008
7 C 1.263154 -0.012205 -2.042891 0.000019 -0.000008 -0.000040
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000014 0.000038
9 C 2.761447 0.114379 -4.454164 -0.001061 -0.000967 -0.000155
10 H 3.116417 -1.778645 -5.180416 -0.000262 -0.000134 -0.000049
11 H 1.741096 1.151240 -5.900142 0.000153 0.000086 0.000003
12 H 4.580563 1.019466 -4.143068 0.001158 0.001018 0.000210
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 6444.6 date: Sun May 8 13:07:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09115E-07
Largest S eigenvalue : 4.58215E-06
Time after variat. SCF: 6446.8
Time prior to 1st pass: 6446.8
Total DFT energy = -885.341953695267
One electron energy = -3391.806297721214
Coulomb energy = 1517.765277071604
Exchange-Corr. energy = -111.948510632622
Nuclear repulsion energy = 1100.647577586966
Numeric. integr. density = 116.000046530504
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000022 -0.000011
3 C -1.541070 0.054505 2.495385 -0.000012 0.000006 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000015 -0.000002 0.000032
5 H -4.835579 0.274688 0.144878 -0.000023 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000025 0.000003 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000027 0.000026 0.000001
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000009 0.000021
9 C 2.761447 0.114379 -4.454164 0.001076 0.000977 0.000164
10 H 3.116417 -1.778645 -5.180416 0.000269 0.000135 0.000049
11 H 1.741096 1.151240 -5.900142 -0.000145 -0.000084 -0.000004
12 H 4.580563 0.999466 -4.143068 -0.001167 -0.001010 -0.000211
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 6529.9 date: Sun May 8 13:08:46 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09143E-07
Largest S eigenvalue : 4.58118E-06
Time after variat. SCF: 6532.0
Time prior to 1st pass: 6532.0
Total DFT energy = -885.341955510418
One electron energy = -3391.805625371967
Coulomb energy = 1517.764854362489
Exchange-Corr. energy = -111.947632795494
Nuclear repulsion energy = 1100.646448294555
Numeric. integr. density = 116.000046552136
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000013 -0.000002
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000027 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000007 0.000007 -0.000032
4 C -2.803172 0.154391 0.212090 0.000003 -0.000011 0.000033
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000004
6 C -1.385816 0.098109 -1.985996 0.000023 0.000006 -0.000045
7 C 1.263154 -0.012205 -2.042891 0.000281 0.000147 0.000025
8 C 2.395912 -0.092536 0.353624 -0.000024 0.000015 0.000038
9 C 2.761447 0.114379 -4.454164 -0.000419 -0.000190 -0.000571
10 H 3.116417 -1.778645 -5.180416 -0.000106 -0.000035 -0.000019
11 H 1.741096 1.151240 -5.900142 -0.000171 -0.000117 -0.000021
12 H 4.580563 1.009466 -4.133068 0.000422 0.000212 0.000654
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 6618.4 date: Sun May 8 13:10:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09367E-07
Largest S eigenvalue : 4.58352E-06
Time after variat. SCF: 6620.5
Time prior to 1st pass: 6620.5
Total DFT energy = -885.341955548768
One electron energy = -3391.762049438613
Coulomb energy = 1517.744357520047
Exchange-Corr. energy = -111.947962184044
Nuclear repulsion energy = 1100.623698553842
Numeric. integr. density = 116.000046221543
Total iterative time = 33.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 0.000011 -0.000010
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000017 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000005 -0.000029
4 C -2.803172 0.154391 0.212090 -0.000019 0.000008 0.000028
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 0.000002
6 C -1.385816 0.098109 -1.985996 0.000003 0.000009 0.000049
7 C 1.263154 -0.012205 -2.042891 -0.000288 -0.000130 -0.000063
8 C 2.395912 -0.092536 0.353624 -0.000022 0.000009 0.000022
9 C 2.761447 0.114379 -4.454164 0.000410 0.000201 0.000575
10 H 3.116417 -1.778645 -5.180416 0.000112 0.000033 0.000017
11 H 1.741096 1.151240 -5.900142 0.000180 0.000120 0.000019
12 H 4.580563 1.009466 -4.153068 -0.000410 -0.000204 -0.000647
13 N 5.178427 -0.260706 0.606430 0.000000 0.000000 0.000000
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 6707.6 date: Sun May 8 13:11:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09342E-07
Largest S eigenvalue : 4.58654E-06
Time after variat. SCF: 6709.7
Time prior to 1st pass: 6709.8
Total DFT energy = -885.341927198496
One electron energy = -3391.685328567662
Coulomb energy = 1517.708500253400
Exchange-Corr. energy = -111.949475806699
Nuclear repulsion energy = 1100.584376922465
Numeric. integr. density = 116.000047107970
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000014 -0.000007 -0.000027
2 C 1.065765 -0.040869 2.605510 -0.000341 0.000033 0.000143
3 C -1.541070 0.054505 2.495385 0.000057 0.000013 0.000006
4 C -2.803172 0.154391 0.212090 0.000006 -0.000002 0.000016
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000012 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000047 0.000019 -0.000014
7 C 1.263154 -0.012205 -2.042891 -0.000168 -0.000011 -0.000213
8 C 2.395912 -0.092536 0.353624 -0.001142 -0.000001 0.000055
9 C 2.761447 0.114379 -4.454164 -0.000024 0.000033 0.000021
10 H 3.116417 -1.778645 -5.180416 0.000009 0.000001 0.000016
11 H 1.741096 1.151240 -5.900142 -0.000011 0.000001 0.000005
12 H 4.580563 1.009466 -4.143068 0.000015 -0.000018 0.000016
13 N 5.188427 -0.260706 0.606430 0.006329 -0.000478 0.000136
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 6818.1 date: Sun May 8 13:13:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09188E-07
Largest S eigenvalue : 4.57804E-06
Time after variat. SCF: 6820.2
Time prior to 1st pass: 6820.3
Total DFT energy = -885.341927470015
One electron energy = -3391.882967900077
Coulomb energy = 1517.801152489266
Exchange-Corr. energy = -111.946134352546
Nuclear repulsion energy = 1100.686022293342
Numeric. integr. density = 116.000045757833
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000013 0.000032 0.000015
2 C 1.065765 -0.040869 2.605510 0.000410 -0.000079 -0.000158
3 C -1.541070 0.054505 2.495385 -0.000074 -0.000001 -0.000069
4 C -2.803172 0.154391 0.212090 -0.000022 -0.000001 0.000045
5 H -4.835579 0.274688 0.144878 -0.000009 -0.000009 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000023 -0.000003 0.000021
7 C 1.263154 -0.012205 -2.042891 0.000166 0.000030 0.000179
8 C 2.395912 -0.092536 0.353624 0.001157 0.000019 0.000011
9 C 2.761447 0.114379 -4.454164 0.000024 -0.000017 -0.000014
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000003 -0.000018
11 H 1.741096 1.151240 -5.900142 0.000020 0.000002 -0.000006
12 H 4.580563 1.009466 -4.143068 -0.000009 0.000024 -0.000015
13 N 5.168427 -0.260706 0.606430 -0.006307 0.000457 -0.000115
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 6927.4 date: Sun May 8 13:15:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09102E-07
Largest S eigenvalue : 4.57786E-06
Time after variat. SCF: 6929.5
Time prior to 1st pass: 6929.5
Total DFT energy = -885.341934159494
One electron energy = -3391.787393829987
Coulomb energy = 1517.756583539484
Exchange-Corr. energy = -111.947546838327
Nuclear repulsion energy = 1100.636422969336
Numeric. integr. density = 116.000046523019
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000011 -0.000029 -0.000025
2 C 1.065765 -0.040869 2.605510 -0.000011 -0.000028 0.000004
3 C -1.541070 0.054505 2.495385 0.000007 0.000085 -0.000036
4 C -2.803172 0.154391 0.212090 -0.000011 -0.000014 0.000027
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000014 -0.000002
6 C -1.385816 0.098109 -1.985996 -0.000005 0.000080 0.000009
7 C 1.263154 -0.012205 -2.042891 0.000015 -0.000004 0.000012
8 C 2.395912 -0.092536 0.353624 0.000001 -0.000734 0.000151
9 C 2.761447 0.114379 -4.454164 0.000016 -0.000063 0.000006
10 H 3.116417 -1.778645 -5.180416 -0.000002 -0.000001 -0.000026
11 H 1.741096 1.151240 -5.900142 0.000018 0.000003 0.000002
12 H 4.580563 1.009466 -4.143068 0.000011 0.000030 0.000006
13 N 5.178427 -0.250706 0.606430 -0.000377 0.004942 0.003185
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 7035.8 date: Sun May 8 13:17:12 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09416E-07
Largest S eigenvalue : 4.58683E-06
Time after variat. SCF: 7037.9
Time prior to 1st pass: 7038.0
Total DFT energy = -885.341934008417
One electron energy = -3391.779682897606
Coulomb energy = 1517.752405816527
Exchange-Corr. energy = -111.948042568630
Nuclear repulsion energy = 1100.633385641292
Numeric. integr. density = 116.000046258284
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000008 0.000053 0.000012
2 C 1.065765 -0.040869 2.605510 0.000073 -0.000016 -0.000017
3 C -1.541070 0.054505 2.495385 -0.000025 -0.000073 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000004 0.000011 0.000032
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000007 0.000000
6 C -1.385816 0.098109 -1.985996 0.000032 -0.000064 -0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000025 0.000021 -0.000049
8 C 2.395912 -0.092536 0.353624 -0.000048 0.000758 -0.000092
9 C 2.761447 0.114379 -4.454164 -0.000017 0.000078 0.000002
10 H 3.116417 -1.778645 -5.180416 0.000008 -0.000000 0.000025
11 H 1.741096 1.151240 -5.900142 -0.000009 -0.000001 -0.000003
12 H 4.580563 1.009466 -4.143068 -0.000005 -0.000025 -0.000005
13 N 5.178427 -0.270706 0.606430 0.000513 -0.004971 -0.003164
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 7143.7 date: Sun May 8 13:19:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09312E-07
Largest S eigenvalue : 4.58480E-06
Time after variat. SCF: 7146.0
Time prior to 1st pass: 7146.0
Total DFT energy = -885.341925499869
One electron energy = -3391.760019498589
Coulomb energy = 1517.743503168452
Exchange-Corr. energy = -111.948098047905
Nuclear repulsion energy = 1100.622688878173
Numeric. integr. density = 116.000045916560
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000017 0.000012 -0.000027
2 C 1.065765 -0.040869 2.605510 0.000331 -0.000042 0.000112
3 C -1.541070 0.054505 2.495385 0.000036 -0.000000 -0.000095
4 C -2.803172 0.154391 0.212090 -0.000009 0.000003 -0.000002
5 H -4.835579 0.274688 0.144878 -0.000018 -0.000010 -0.000003
6 C -1.385816 0.098109 -1.985996 -0.000023 -0.000003 -0.000054
7 C 1.263154 -0.012205 -2.042891 -0.000325 0.000018 0.000066
8 C 2.395912 -0.092536 0.353624 -0.000050 0.000096 -0.001056
9 C 2.761447 0.114379 -4.454164 0.000009 -0.000006 0.000013
10 H 3.116417 -1.778645 -5.180416 -0.000006 -0.000000 -0.000018
11 H 1.741096 1.151240 -5.900142 0.000017 0.000002 0.000002
12 H 4.580563 1.009466 -4.143068 -0.000010 0.000032 -0.000039
13 N 5.178427 -0.260706 0.616430 0.000239 0.003177 0.006661
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 7259.1 date: Sun May 8 13:20:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09199E-07
Largest S eigenvalue : 4.57997E-06
Time after variat. SCF: 7261.2
Time prior to 1st pass: 7261.3
Total DFT energy = -885.341925901529
One electron energy = -3391.808078786873
Coulomb energy = 1517.765987026071
Exchange-Corr. energy = -111.947515490446
Nuclear repulsion energy = 1100.647681349719
Numeric. integr. density = 116.000046881407
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000014 0.000012 0.000015
2 C 1.065765 -0.040869 2.605510 -0.000268 -0.000001 -0.000125
3 C -1.541070 0.054505 2.495385 -0.000052 0.000012 0.000033
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000007 0.000061
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000011 0.000000
6 C -1.385816 0.098109 -1.985996 0.000046 0.000018 0.000059
7 C 1.263154 -0.012205 -2.042891 0.000318 -0.000000 -0.000103
8 C 2.395912 -0.092536 0.353624 0.000006 -0.000073 0.001116
9 C 2.761447 0.114379 -4.454164 -0.000009 0.000021 -0.000005
10 H 3.116417 -1.778645 -5.180416 0.000012 -0.000002 0.000016
11 H 1.741096 1.151240 -5.900142 -0.000009 0.000001 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000016 -0.000027 0.000041
13 N 5.178427 -0.260706 0.596430 -0.000079 -0.003177 -0.006602
14 O 6.151512 0.981633 2.291117 0.000000 0.000000 0.000000
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 7367.3 date: Sun May 8 13:22:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09114E-07
Largest S eigenvalue : 4.57982E-06
Time after variat. SCF: 7369.5
Time prior to 1st pass: 7369.5
Total DFT energy = -885.341948276906
One electron energy = -3391.495537261265
Coulomb energy = 1517.608893129247
Exchange-Corr. energy = -111.945689307489
Nuclear repulsion energy = 1100.490385162600
Numeric. integr. density = 116.000046355203
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000019 0.000004 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000001 -0.000048 -0.000023
3 C -1.541070 0.054505 2.495385 -0.000011 0.000013 -0.000032
4 C -2.803172 0.154391 0.212090 -0.000018 -0.000002 0.000013
5 H -4.835579 0.274688 0.144878 -0.000013 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 -0.000006 0.000020 -0.000011
7 C 1.263154 -0.012205 -2.042891 -0.000068 -0.000004 0.000032
8 C 2.395912 -0.092536 0.353624 -0.000327 -0.000227 -0.000399
9 C 2.761447 0.114379 -4.454164 0.000003 -0.000001 0.000002
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000001 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000006 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000003 -0.000003
13 N 5.178427 -0.260706 0.606430 -0.002197 -0.000941 -0.001384
14 O 6.161512 0.981633 2.291117 0.002158 0.001117 0.001662
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 7477.8 date: Sun May 8 13:24:34 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09394E-07
Largest S eigenvalue : 4.58483E-06
Time after variat. SCF: 7479.9
Time prior to 1st pass: 7479.9
Total DFT energy = -885.341947684264
One electron energy = -3392.072165898398
Coulomb energy = 1517.900387440362
Exchange-Corr. energy = -111.949898512639
Nuclear repulsion energy = 1100.779729286411
Numeric. integr. density = 116.000046462967
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000022 0.000020 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000061 0.000005 0.000011
3 C -1.541070 0.054505 2.495385 -0.000008 -0.000001 -0.000030
4 C -2.803172 0.154391 0.212090 0.000003 -0.000001 0.000047
5 H -4.835579 0.274688 0.144878 -0.000019 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000031 -0.000005 0.000015
7 C 1.263154 -0.012205 -2.042891 0.000060 0.000022 -0.000071
8 C 2.395912 -0.092536 0.353624 0.000285 0.000254 0.000465
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000016 0.000006
10 H 3.116417 -1.778645 -5.180416 0.000002 -0.000003 0.000002
11 H 1.741096 1.151240 -5.900142 0.000001 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000005 0.000002 0.000004
13 N 5.178427 -0.260706 0.606430 0.002276 0.000945 0.001437
14 O 6.141512 0.981633 2.291117 -0.002208 -0.001160 -0.001719
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 7590.3 date: Sun May 8 13:26:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09200E-07
Largest S eigenvalue : 4.58792E-06
Time after variat. SCF: 7592.4
Time prior to 1st pass: 7592.5
Total DFT energy = -885.341948015265
One electron energy = -3391.588501248343
Coulomb energy = 1517.656037228013
Exchange-Corr. energy = -111.945216405595
Nuclear repulsion energy = 1100.535732410660
Numeric. integr. density = 116.000046332487
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000014 0.000001
2 C 1.065765 -0.040869 2.605510 0.000067 -0.000018 -0.000030
3 C -1.541070 0.054505 2.495385 -0.000019 0.000000 -0.000031
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000002 0.000034
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000019 -0.000001 -0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000024 0.000025 -0.000007
8 C 2.395912 -0.092536 0.353624 -0.000186 0.000113 -0.000135
9 C 2.761447 0.114379 -4.454164 0.000001 0.000024 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000008 0.000001 0.000007
11 H 1.741096 1.151240 -5.900142 -0.000004 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 -0.000003 -0.000010 -0.000001
13 N 5.178427 -0.260706 0.606430 -0.000874 -0.001955 -0.001607
14 O 6.151512 0.991633 2.291117 0.001104 0.002185 0.002513
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 7699.9 date: Sun May 8 13:28:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09311E-07
Largest S eigenvalue : 4.57677E-06
Time after variat. SCF: 7702.0
Time prior to 1st pass: 7702.0
Total DFT energy = -885.341947668158
One electron energy = -3391.978898234893
Coulomb energy = 1517.853070720710
Exchange-Corr. energy = -111.950377062904
Nuclear repulsion energy = 1100.734256908929
Numeric. integr. density = 116.000046446396
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000010 -0.000014
2 C 1.065765 -0.040869 2.605510 -0.000006 -0.000026 0.000017
3 C -1.541070 0.054505 2.495385 0.000002 0.000012 -0.000030
4 C -2.803172 0.154391 0.212090 -0.000008 -0.000001 0.000025
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000007 0.000016 0.000014
7 C 1.263154 -0.012205 -2.042891 0.000016 -0.000008 -0.000032
8 C 2.395912 -0.092536 0.353624 0.000140 -0.000092 0.000195
9 C 2.761447 0.114379 -4.454164 -0.000000 -0.000009 0.000008
10 H 3.116417 -1.778645 -5.180416 -0.000001 -0.000003 -0.000009
11 H 1.741096 1.151240 -5.900142 0.000011 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000009 0.000015 0.000002
13 N 5.178427 -0.260706 0.606430 0.000970 0.001959 0.001681
14 O 6.151512 0.971633 2.291117 -0.001170 -0.002224 -0.002596
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 7810.1 date: Sun May 8 13:30:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09384E-07
Largest S eigenvalue : 4.57636E-06
Time after variat. SCF: 7812.2
Time prior to 1st pass: 7812.2
Total DFT energy = -885.341940696248
One electron energy = -3391.513149789575
Coulomb energy = 1517.618502576445
Exchange-Corr. energy = -111.944391816545
Nuclear repulsion energy = 1100.497098333426
Numeric. integr. density = 116.000046222249
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000005 0.000012 0.000017
2 C 1.065765 -0.040869 2.605510 0.000082 -0.000027 -0.000067
3 C -1.541070 0.054505 2.495385 -0.000029 0.000012 -0.000016
4 C -2.803172 0.154391 0.212090 -0.000007 -0.000006 0.000039
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000010 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000015 0.000018 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000010 -0.000004
8 C 2.395912 -0.092536 0.353624 -0.000307 -0.000156 -0.000015
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000005 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000008 0.000001 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000000 0.000003 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000004 -0.000005 0.000003
13 N 5.178427 -0.260706 0.606430 -0.001314 -0.001640 -0.003032
14 O 6.151512 0.981633 2.301117 0.001633 0.002495 0.003645
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 7919.8 date: Sun May 8 13:31:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09129E-07
Largest S eigenvalue : 4.58837E-06
Time after variat. SCF: 7921.9
Time prior to 1st pass: 7921.9
Total DFT energy = -885.341940053714
One electron energy = -3392.055157455937
Coulomb energy = 1517.891063204906
Exchange-Corr. energy = -111.951221765335
Nuclear repulsion energy = 1100.773375962652
Numeric. integr. density = 116.000046597236
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000013 -0.000029
2 C 1.065765 -0.040869 2.605510 -0.000021 -0.000017 0.000054
3 C -1.541070 0.054505 2.495385 0.000011 -0.000000 -0.000046
4 C -2.803172 0.154391 0.212090 -0.000009 0.000003 0.000021
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000010 -0.000003 0.000003
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000008 -0.000034
8 C 2.395912 -0.092536 0.353624 0.000263 0.000180 0.000073
9 C 2.761447 0.114379 -4.454164 0.000003 0.000010 0.000008
10 H 3.116417 -1.778645 -5.180416 -0.000002 -0.000003 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000009 -0.000000 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000002 0.000011 -0.000002
13 N 5.178427 -0.260706 0.606430 0.001440 0.001700 0.003134
14 O 6.151512 0.981633 2.281117 -0.001732 -0.002602 -0.003751
15 O 6.292949 -1.665235 -0.848710 0.000000 0.000000 0.000000
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 8031.8 date: Sun May 8 13:33:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09002E-07
Largest S eigenvalue : 4.57957E-06
Time after variat. SCF: 8033.9
Time prior to 1st pass: 8033.9
Total DFT energy = -885.341946961340
One electron energy = -3391.467675170641
Coulomb energy = 1517.595484874129
Exchange-Corr. energy = -111.945444207492
Nuclear repulsion energy = 1100.475687542664
Numeric. integr. density = 116.000046211544
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000026 -0.000009
2 C 1.065765 -0.040869 2.605510 -0.000015 -0.000009 -0.000050
3 C -1.541070 0.054505 2.495385 -0.000032 -0.000013 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000019 0.000002 0.000050
5 H -4.835579 0.274688 0.144878 -0.000012 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000015 0.000002 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000014 0.000025 0.000011
8 C 2.395912 -0.092536 0.353624 -0.000353 0.000338 0.000361
9 C 2.761447 0.114379 -4.454164 -0.000017 0.000008 -0.000019
10 H 3.116417 -1.778645 -5.180416 -0.000001 0.000000 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000009 0.000005 -0.000004
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000022 -0.000016
13 N 5.178427 -0.260706 0.606430 -0.002430 0.001320 0.001280
14 O 6.151512 0.981633 2.291117 0.000479 -0.000053 -0.000045
15 O 6.302949 -1.665235 -0.848710 0.002400 -0.001651 -0.001515
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 8141.8 date: Sun May 8 13:35:38 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09508E-07
Largest S eigenvalue : 4.58511E-06
Time after variat. SCF: 8144.1
Time prior to 1st pass: 8144.1
Total DFT energy = -885.341946700968
One electron energy = -3392.100153357660
Coulomb energy = 1517.913855442387
Exchange-Corr. energy = -111.950147017645
Nuclear repulsion energy = 1100.794498231951
Numeric. integr. density = 116.000046562873
Total iterative time = 56.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 -0.000002 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000078 -0.000035 0.000038
3 C -1.541070 0.054505 2.495385 0.000015 0.000025 -0.000036
4 C -2.803172 0.154391 0.212090 0.000004 -0.000005 0.000010
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 0.000014 0.000007
7 C 1.263154 -0.012205 -2.042891 0.000006 -0.000007 -0.000049
8 C 2.395912 -0.092536 0.353624 0.000312 -0.000320 -0.000305
9 C 2.761447 0.114379 -4.454164 0.000016 0.000008 0.000026
10 H 3.116417 -1.778645 -5.180416 0.000007 -0.000002 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000003 0.000003
12 H 4.580563 1.009466 -4.143068 0.000006 -0.000017 0.000018
13 N 5.178427 -0.260706 0.606430 0.002517 -0.001366 -0.001283
14 O 6.151512 0.981633 2.291117 -0.000522 0.000033 0.000019
15 O 6.282949 -1.665235 -0.848710 -0.002429 0.001694 0.001547
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 8256.4 date: Sun May 8 13:37:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09241E-07
Largest S eigenvalue : 4.58237E-06
Time after variat. SCF: 8258.5
Time prior to 1st pass: 8258.5
Total DFT energy = -885.341945520349
One electron energy = -3392.024177217475
Coulomb energy = 1517.875465690889
Exchange-Corr. energy = -111.950745184106
Nuclear repulsion energy = 1100.757511190344
Numeric. integr. density = 116.000046746057
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000007 0.000006 0.000003
2 C 1.065765 -0.040869 2.605510 0.000068 -0.000006 0.000014
3 C -1.541070 0.054505 2.495385 -0.000017 0.000005 -0.000040
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000002 0.000032
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000011 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000026 0.000002 0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000032 0.000012 -0.000044
8 C 2.395912 -0.092536 0.353624 0.000194 0.000047 -0.000154
9 C 2.761447 0.114379 -4.454164 0.000002 0.000001 0.000017
10 H 3.116417 -1.778645 -5.180416 0.000001 0.000001 0.000008
11 H 1.741096 1.151240 -5.900142 0.000005 0.000005 0.000001
12 H 4.580563 1.009466 -4.143068 0.000014 -0.000006 0.000015
13 N 5.178427 -0.260706 0.606430 0.001394 -0.002338 -0.001642
14 O 6.151512 0.981633 2.291117 0.000064 -0.000371 -0.000730
15 O 6.292949 -1.655235 -0.848710 -0.001693 0.002667 0.002519
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 8366.2 date: Sun May 8 13:39:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09271E-07
Largest S eigenvalue : 4.58236E-06
Time after variat. SCF: 8368.3
Time prior to 1st pass: 8368.4
Total DFT energy = -885.341945739974
One electron energy = -3391.543465536201
Coulomb energy = 1517.633766666145
Exchange-Corr. energy = -111.944855207231
Nuclear repulsion energy = 1100.512608337313
Numeric. integr. density = 116.000046029058
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000009 0.000018 -0.000015
2 C 1.065765 -0.040869 2.605510 -0.000006 -0.000038 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000001 0.000007 -0.000021
4 C -2.803172 0.154391 0.212090 -0.000010 -0.000001 0.000028
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000010 -0.000002
6 C -1.385816 0.098109 -1.985996 -0.000000 0.000013 0.000005
7 C 1.263154 -0.012205 -2.042891 0.000023 0.000006 0.000005
8 C 2.395912 -0.092536 0.353624 -0.000239 -0.000022 0.000213
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000015 -0.000010
10 H 3.116417 -1.778645 -5.180416 0.000005 -0.000003 -0.000010
11 H 1.741096 1.151240 -5.900142 0.000004 -0.000003 -0.000002
12 H 4.580563 1.009466 -4.143068 -0.000008 0.000011 -0.000013
13 N 5.178427 -0.260706 0.606430 -0.001282 0.002291 0.001616
14 O 6.151512 0.981633 2.291117 -0.000102 0.000348 0.000695
15 O 6.292949 -1.675235 -0.848710 0.001639 -0.002626 -0.002458
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 8476.8 date: Sun May 8 13:41:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09156E-07
Largest S eigenvalue : 4.58040E-06
Time after variat. SCF: 8478.9
Time prior to 1st pass: 8478.9
Total DFT energy = -885.341943515323
One electron energy = -3391.960916166098
Coulomb energy = 1517.843260486166
Exchange-Corr. energy = -111.950698730073
Nuclear repulsion energy = 1100.726410894682
Numeric. integr. density = 116.000046409938
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000001 0.000000
2 C 1.065765 -0.040869 2.605510 0.000016 -0.000013 0.000003
3 C -1.541070 0.054505 2.495385 -0.000007 0.000018 -0.000018
4 C -2.803172 0.154391 0.212090 -0.000005 -0.000004 0.000032
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000012 -0.000000
6 C -1.385816 0.098109 -1.985996 0.000021 0.000020 0.000009
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000003 -0.000088
8 C 2.395912 -0.092536 0.353624 0.000196 -0.000143 0.000118
9 C 2.761447 0.114379 -4.454164 -0.000040 0.000047 -0.000043
10 H 3.116417 -1.778645 -5.180416 0.000009 0.000008 0.000010
11 H 1.741096 1.151240 -5.900142 -0.000019 0.000001 0.000001
12 H 4.580563 1.009466 -4.143068 -0.000015 -0.000013 -0.000004
13 N 5.178427 -0.260706 0.606430 0.001270 -0.001674 -0.002477
14 O 6.151512 0.981633 2.291117 0.000141 -0.000757 -0.000594
15 O 6.292949 -1.665235 -0.838710 -0.001556 0.002531 0.003059
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 8588.8 date: Sun May 8 13:43:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09357E-07
Largest S eigenvalue : 4.58429E-06
Time after variat. SCF: 8591.0
Time prior to 1st pass: 8591.1
Total DFT energy = -885.341943826519
One electron energy = -3391.607009940110
Coulomb energy = 1517.666109891851
Exchange-Corr. energy = -111.944905641866
Nuclear repulsion energy = 1100.543861863606
Numeric. integr. density = 116.000046399236
Total iterative time = 54.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000024 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000046 -0.000031 -0.000015
3 C -1.541070 0.054505 2.495385 -0.000011 -0.000006 -0.000043
4 C -2.803172 0.154391 0.212090 -0.000010 0.000001 0.000029
5 H -4.835579 0.274688 0.144878 -0.000016 -0.000009 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000005 -0.000005 -0.000004
7 C 1.263154 -0.012205 -2.042891 -0.000020 0.000015 0.000049
8 C 2.395912 -0.092536 0.353624 -0.000242 0.000165 -0.000055
9 C 2.761447 0.114379 -4.454164 0.000039 -0.000031 0.000050
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000010 -0.000011
11 H 1.741096 1.151240 -5.900142 0.000027 0.000002 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000021 0.000019 0.000006
13 N 5.178427 -0.260706 0.606430 -0.001156 0.001603 0.002465
14 O 6.151512 0.981633 2.291117 -0.000178 0.000723 0.000561
15 O 6.292949 -1.665235 -0.858710 0.001499 -0.002453 -0.003018
16 N -2.858689 0.144443 -4.365695 0.000000 0.000000 0.000000
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 8698.3 date: Sun May 8 13:44:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09161E-07
Largest S eigenvalue : 4.57800E-06
Time after variat. SCF: 8700.4
Time prior to 1st pass: 8700.5
Total DFT energy = -885.341927784899
One electron energy = -3391.850714286815
Coulomb energy = 1517.786617281845
Exchange-Corr. energy = -111.946804395047
Nuclear repulsion energy = 1100.668973615117
Numeric. integr. density = 116.000046526452
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000012 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000002 -0.000026 0.000013
3 C -1.541070 0.054505 2.495385 -0.000012 0.000011 0.000049
4 C -2.803172 0.154391 0.212090 0.000194 -0.000023 0.000048
5 H -4.835579 0.274688 0.144878 -0.000034 -0.000004 0.000028
6 C -1.385816 0.098109 -1.985996 -0.001110 -0.000032 -0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000178 0.000036 -0.000339
8 C 2.395912 -0.092536 0.353624 -0.000081 0.000024 0.000047
9 C 2.761447 0.114379 -4.454164 0.000013 0.000002 -0.000009
10 H 3.116417 -1.778645 -5.180416 -0.000004 -0.000001 -0.000002
11 H 1.741096 1.151240 -5.900142 -0.000026 -0.000012 0.000006
12 H 4.580563 1.009466 -4.143068 0.000009 0.000002 0.000002
13 N 5.178427 -0.260706 0.606430 0.000036 -0.000021 -0.000023
14 O 6.151512 0.981633 2.291117 -0.000015 -0.000007 -0.000005
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000014 0.000015
16 N -2.848689 0.144443 -4.365695 0.006232 -0.002702 -0.000034
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 8809.0 date: Sun May 8 13:46:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09356E-07
Largest S eigenvalue : 4.58670E-06
Time after variat. SCF: 8811.2
Time prior to 1st pass: 8811.2
Total DFT energy = -885.341926893332
One electron energy = -3391.717336307222
Coulomb energy = 1517.722880162240
Exchange-Corr. energy = -111.948812706340
Nuclear repulsion energy = 1100.601341957991
Numeric. integr. density = 116.000046247161
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000006 0.000012 0.000001
2 C 1.065765 -0.040869 2.605510 0.000059 -0.000018 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000005 0.000001 -0.000110
4 C -2.803172 0.154391 0.212090 -0.000209 0.000020 0.000012
5 H -4.835579 0.274688 0.144878 0.000004 -0.000016 -0.000030
6 C -1.385816 0.098109 -1.985996 0.001123 0.000051 0.000047
7 C 1.263154 -0.012205 -2.042891 0.000164 -0.000017 0.000296
8 C 2.395912 -0.092536 0.353624 0.000036 -0.000002 0.000014
9 C 2.761447 0.114379 -4.454164 -0.000011 0.000013 0.000016
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000001 0.000000
11 H 1.741096 1.151240 -5.900142 0.000034 0.000014 -0.000008
12 H 4.580563 1.009466 -4.143068 -0.000004 0.000003 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000038 0.000008 0.000052
14 O 6.151512 0.981633 2.291117 -0.000025 -0.000016 -0.000023
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000005 -0.000018
16 N -2.868689 0.144443 -4.365695 -0.006393 0.002805 0.000004
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 8919.2 date: Sun May 8 13:48:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09111E-07
Largest S eigenvalue : 4.57833E-06
Time after variat. SCF: 8921.3
Time prior to 1st pass: 8921.3
Total DFT energy = -885.341932811528
One electron energy = -3391.779121511131
Coulomb energy = 1517.752710690023
Exchange-Corr. energy = -111.947727077585
Nuclear repulsion energy = 1100.632205087165
Numeric. integr. density = 116.000046552657
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000008 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000033 -0.000034 -0.000006
3 C -1.541070 0.054505 2.495385 -0.000009 0.000086 -0.000051
4 C -2.803172 0.154391 0.212090 -0.000006 -0.000007 0.000091
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000053 -0.000023
6 C -1.385816 0.098109 -1.985996 -0.000083 -0.000731 0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000024 -0.000004 -0.000006
8 C 2.395912 -0.092536 0.353624 -0.000011 0.000082 0.000050
9 C 2.761447 0.114379 -4.454164 -0.000015 -0.000060 -0.000012
10 H 3.116417 -1.778645 -5.180416 0.000027 -0.000003 -0.000008
11 H 1.741096 1.151240 -5.900142 -0.000002 0.000029 -0.000005
12 H 4.580563 1.009466 -4.143068 -0.000005 0.000006 -0.000009
13 N 5.178427 -0.260706 0.606430 0.000029 0.000030 0.000044
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000023 -0.000025
15 O 6.292949 -1.665235 -0.848710 0.000006 -0.000010 -0.000022
16 N -2.858689 0.154443 -4.365695 -0.002799 0.005200 0.001713
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 9030.5 date: Sun May 8 13:50:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09407E-07
Largest S eigenvalue : 4.58638E-06
Time after variat. SCF: 9032.6
Time prior to 1st pass: 9032.6
Total DFT energy = -885.341933026537
One electron energy = -3391.788101126729
Coulomb energy = 1517.756351339275
Exchange-Corr. energy = -111.947865412961
Nuclear repulsion energy = 1100.637682173877
Numeric. integr. density = 116.000046230789
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000001 0.000016 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000010 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000008 -0.000074 -0.000010
4 C -2.803172 0.154391 0.212090 -0.000009 0.000004 -0.000030
5 H -4.835579 0.274688 0.144878 -0.000029 0.000032 0.000020
6 C -1.385816 0.098109 -1.985996 0.000110 0.000746 -0.000052
7 C 1.263154 -0.012205 -2.042891 0.000015 0.000022 -0.000032
8 C 2.395912 -0.092536 0.353624 -0.000035 -0.000059 0.000011
9 C 2.761447 0.114379 -4.454164 0.000015 0.000075 0.000020
10 H 3.116417 -1.778645 -5.180416 -0.000022 0.000002 0.000007
11 H 1.741096 1.151240 -5.900142 0.000010 -0.000027 0.000003
12 H 4.580563 1.009466 -4.143068 0.000010 -0.000001 0.000011
13 N 5.178427 -0.260706 0.606430 0.000045 -0.000044 -0.000017
14 O 6.151512 0.981633 2.291117 -0.000019 0.000000 -0.000002
15 O 6.292949 -1.665235 -0.848710 -0.000020 0.000020 0.000019
16 N -2.858689 0.134443 -4.365695 0.002689 -0.005181 -0.001806
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 9139.9 date: Sun May 8 13:52:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09211E-07
Largest S eigenvalue : 4.57941E-06
Time after variat. SCF: 9142.0
Time prior to 1st pass: 9142.0
Total DFT energy = -885.341926861022
One electron energy = -3391.863647128041
Coulomb energy = 1517.793070776162
Exchange-Corr. energy = -111.946409942833
Nuclear repulsion energy = 1100.675059433690
Numeric. integr. density = 116.000045658286
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000003 0.000014 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000038 -0.000021 0.000006
3 C -1.541070 0.054505 2.495385 0.000068 -0.000005 -0.000023
4 C -2.803172 0.154391 0.212090 -0.000148 -0.000030 -0.000425
5 H -4.835579 0.274688 0.144878 -0.000025 0.000005 0.000008
6 C -1.385816 0.098109 -1.985996 -0.000003 0.000071 -0.001148
7 C 1.263154 -0.012205 -2.042891 -0.000192 0.000041 0.000074
8 C 2.395912 -0.092536 0.353624 0.000005 -0.000003 0.000072
9 C 2.761447 0.114379 -4.454164 -0.000001 -0.000024 -0.000027
10 H 3.116417 -1.778645 -5.180416 0.000029 -0.000004 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000041 0.000033 -0.000000
12 H 4.580563 1.009466 -4.143068 -0.000003 0.000005 -0.000019
13 N 5.178427 -0.260706 0.606430 -0.000002 0.000013 0.000046
14 O 6.151512 0.981633 2.291117 -0.000003 -0.000016 -0.000020
15 O 6.292949 -1.665235 -0.848710 0.000015 -0.000005 -0.000020
16 N -2.858689 0.144443 -4.355695 -0.000031 0.001739 0.006398
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 9247.9 date: Sun May 8 13:54:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09313E-07
Largest S eigenvalue : 4.58523E-06
Time after variat. SCF: 9250.1
Time prior to 1st pass: 9250.1
Total DFT energy = -885.341926719338
One electron energy = -3391.704567571400
Coulomb energy = 1517.716533159505
Exchange-Corr. energy = -111.949208103818
Nuclear repulsion energy = 1100.595315796376
Numeric. integr. density = 116.000047232366
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000005 0.000010 0.000003
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000023 -0.000018
3 C -1.541070 0.054505 2.495385 -0.000084 0.000017 -0.000040
4 C -2.803172 0.154391 0.212090 0.000131 0.000026 0.000476
5 H -4.835579 0.274688 0.144878 -0.000005 -0.000026 -0.000010
6 C -1.385816 0.098109 -1.985996 0.000006 -0.000059 0.001115
7 C 1.263154 -0.012205 -2.042891 0.000179 -0.000022 -0.000113
8 C 2.395912 -0.092536 0.353624 -0.000050 0.000027 -0.000010
9 C 2.761447 0.114379 -4.454164 0.000002 0.000038 0.000035
10 H 3.116417 -1.778645 -5.180416 -0.000023 0.000003 0.000001
11 H 1.741096 1.151240 -5.900142 -0.000032 -0.000030 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000008 0.000000 0.000021
13 N 5.178427 -0.260706 0.606430 0.000075 -0.000027 -0.000019
14 O 6.151512 0.981633 2.291117 -0.000038 -0.000007 -0.000007
15 O 6.292949 -1.665235 -0.848710 -0.000028 0.000015 0.000018
16 N -2.858689 0.144443 -4.375695 0.000025 -0.001804 -0.006459
17 O -4.704337 1.529497 -4.425283 0.000000 0.000000 0.000000
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 9357.8 date: Sun May 8 13:55:54 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09200E-07
Largest S eigenvalue : 4.58923E-06
Time after variat. SCF: 9360.0
Time prior to 1st pass: 9360.0
Total DFT energy = -885.341936674549
One electron energy = -3392.140071554990
Coulomb energy = 1517.934069880840
Exchange-Corr. energy = -111.951607571882
Nuclear repulsion energy = 1100.815672571483
Numeric. integr. density = 116.000046569079
Total iterative time = 55.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000017 -0.000010
3 C -1.541070 0.054505 2.495385 -0.000005 -0.000003 -0.000055
4 C -2.803172 0.154391 0.212090 -0.000045 0.000016 0.000085
5 H -4.835579 0.274688 0.144878 -0.000003 -0.000006 -0.000023
6 C -1.385816 0.098109 -1.985996 -0.000332 0.000311 -0.000222
7 C 1.263154 -0.012205 -2.042891 0.000014 0.000016 -0.000059
8 C 2.395912 -0.092536 0.353624 -0.000033 -0.000004 0.000025
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000014 0.000005
10 H 3.116417 -1.778645 -5.180416 0.000008 -0.000004 0.000002
11 H 1.741096 1.151240 -5.900142 0.000005 0.000008 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000003 0.000002 -0.000002
13 N 5.178427 -0.260706 0.606430 0.000044 0.000008 0.000034
14 O 6.151512 0.981633 2.291117 -0.000034 -0.000020 -0.000027
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000004 -0.000012
16 N -2.858689 0.144443 -4.365695 -0.003818 0.002123 -0.000401
17 O -4.694337 1.529497 -4.425283 0.004402 -0.003034 0.000297
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 9467.4 date: Sun May 8 13:57:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09312E-07
Largest S eigenvalue : 4.57548E-06
Time after variat. SCF: 9469.5
Time prior to 1st pass: 9469.5
Total DFT energy = -885.341937923967
One electron energy = -3391.428649348667
Coulomb energy = 1517.575704124614
Exchange-Corr. energy = -111.944014009180
Nuclear repulsion energy = 1100.455021309266
Numeric. integr. density = 116.000046216584
Total iterative time = 55.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000026 -0.000002
3 C -1.541070 0.054505 2.495385 -0.000012 0.000015 -0.000007
4 C -2.803172 0.154391 0.212090 0.000029 -0.000019 -0.000025
5 H -4.835579 0.274688 0.144878 -0.000028 -0.000015 0.000021
6 C -1.385816 0.098109 -1.985996 0.000353 -0.000290 0.000224
7 C 1.263154 -0.012205 -2.042891 -0.000022 0.000001 0.000020
8 C 2.395912 -0.092536 0.353624 -0.000013 0.000027 0.000036
9 C 2.761447 0.114379 -4.454164 0.000003 0.000001 0.000002
10 H 3.116417 -1.778645 -5.180416 -0.000001 0.000002 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000003 -0.000005 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000003
13 N 5.178427 -0.260706 0.606430 0.000031 -0.000022 -0.000005
14 O 6.151512 0.981633 2.291117 -0.000007 -0.000003 -0.000001
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000013 0.000009
16 N -2.858689 0.144443 -4.365695 0.003640 -0.002003 0.000361
17 O -4.714337 1.529497 -4.425283 -0.004219 0.002874 -0.000270
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 9576.6 date: Sun May 8 13:59:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09196E-07
Largest S eigenvalue : 4.58743E-06
Time after variat. SCF: 9578.7
Time prior to 1st pass: 9578.8
Total DFT energy = -885.341946141642
One electron energy = -3391.556087619693
Coulomb energy = 1517.639703814474
Exchange-Corr. energy = -111.944924322834
Nuclear repulsion energy = 1100.519361986411
Numeric. integr. density = 116.000046320154
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000028 -0.000023 -0.000004
3 C -1.541070 0.054505 2.495385 -0.000005 0.000001 -0.000020
4 C -2.803172 0.154391 0.212090 0.000001 0.000001 -0.000015
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000009 0.000007
6 C -1.385816 0.098109 -1.985996 0.000282 0.000060 0.000094
7 C 1.263154 -0.012205 -2.042891 -0.000008 0.000023 0.000010
8 C 2.395912 -0.092536 0.353624 -0.000015 0.000004 0.000020
9 C 2.761447 0.114379 -4.454164 0.000004 0.000023 0.000002
10 H 3.116417 -1.778645 -5.180416 -0.000006 0.000002 -0.000002
11 H 1.741096 1.151240 -5.900142 0.000007 -0.000012 0.000003
12 H 4.580563 1.009466 -4.143068 0.000006 0.000002 0.000008
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000019 0.000006
14 O 6.151512 0.981633 2.291117 -0.000016 -0.000006 -0.000008
15 O 6.292949 -1.665235 -0.848710 -0.000010 0.000010 0.000006
16 N -2.858689 0.144443 -4.365695 0.001965 -0.002230 0.000070
17 O -4.704337 1.539497 -4.425283 -0.002889 0.002573 0.000162
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 9688.4 date: Sun May 8 14:01:25 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09315E-07
Largest S eigenvalue : 4.57726E-06
Time after variat. SCF: 9690.5
Time prior to 1st pass: 9690.5
Total DFT energy = -885.341945456014
One electron energy = -3392.011547414318
Coulomb energy = 1517.869525618681
Exchange-Corr. energy = -111.950675289271
Nuclear repulsion energy = 1100.750751628894
Numeric. integr. density = 116.000046460939
Total iterative time = 55.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000034 -0.000021 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000013 0.000012 -0.000041
4 C -2.803172 0.154391 0.212090 -0.000017 -0.000004 0.000076
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000012 -0.000009
6 C -1.385816 0.098109 -1.985996 -0.000257 -0.000047 -0.000089
7 C 1.263154 -0.012205 -2.042891 -0.000000 -0.000006 -0.000049
8 C 2.395912 -0.092536 0.353624 -0.000032 0.000019 0.000040
9 C 2.761447 0.114379 -4.454164 -0.000003 -0.000008 0.000006
10 H 3.116417 -1.778645 -5.180416 0.000012 -0.000004 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000001 0.000015 -0.000005
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000004 -0.000006
13 N 5.178427 -0.260706 0.606430 0.000036 0.000005 0.000023
14 O 6.151512 0.981633 2.291117 -0.000025 -0.000017 -0.000020
15 O 6.292949 -1.665235 -0.848710 -0.000002 -0.000001 -0.000008
16 N -2.858689 0.144443 -4.365695 -0.002101 0.002281 -0.000102
17 O -4.704337 1.519497 -4.425283 0.003037 -0.002654 -0.000146
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 9798.8 date: Sun May 8 14:03:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09434E-07
Largest S eigenvalue : 4.58212E-06
Time after variat. SCF: 9800.9
Time prior to 1st pass: 9800.9
Total DFT energy = -885.341952952469
One electron energy = -3391.911209922556
Coulomb energy = 1517.819432489295
Exchange-Corr. energy = -111.948018114999
Nuclear repulsion energy = 1100.697842595791
Numeric. integr. density = 116.000046411091
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000012 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000012 -0.000022 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000011 0.000002 -0.000016
4 C -2.803172 0.154391 0.212090 -0.000021 0.000024 -0.000020
5 H -4.835579 0.274688 0.144878 -0.000037 -0.000001 -0.000010
6 C -1.385816 0.098109 -1.985996 -0.000355 0.000178 0.000046
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000023 -0.000086
8 C 2.395912 -0.092536 0.353624 -0.000041 0.000007 0.000019
9 C 2.761447 0.114379 -4.454164 0.000003 0.000014 0.000007
10 H 3.116417 -1.778645 -5.180416 -0.000003 -0.000001 0.000000
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000003 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000005
13 N 5.178427 -0.260706 0.606430 0.000054 -0.000010 0.000011
14 O 6.151512 0.981633 2.291117 -0.000032 -0.000013 -0.000017
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000005 0.000001
16 N -2.858689 0.144443 -4.365695 -0.000458 0.000104 -0.001300
17 O -4.704337 1.529497 -4.415283 0.000324 0.000131 0.001162
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 9909.3 date: Sun May 8 14:05:06 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09075E-07
Largest S eigenvalue : 4.58254E-06
Time after variat. SCF: 9911.4
Time prior to 1st pass: 9911.5
Total DFT energy = -885.341953225078
One electron energy = -3391.655848527963
Coulomb energy = 1517.689522983119
Exchange-Corr. energy = -111.947555662300
Nuclear repulsion energy = 1100.571927982066
Numeric. integr. density = 116.000046433353
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000012 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000049 -0.000022 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000007 0.000010 -0.000045
4 C -2.803172 0.154391 0.212090 0.000005 -0.000026 0.000079
5 H -4.835579 0.274688 0.144878 0.000005 -0.000019 0.000007
6 C -1.385816 0.098109 -1.985996 0.000379 -0.000162 -0.000040
7 C 1.263154 -0.012205 -2.042891 -0.000021 -0.000005 0.000047
8 C 2.395912 -0.092536 0.353624 -0.000005 0.000016 0.000041
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000001 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000001 -0.000002
11 H 1.741096 1.151240 -5.900142 0.000009 0.000006 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000002 -0.000004
13 N 5.178427 -0.260706 0.606430 0.000020 -0.000004 0.000017
14 O 6.151512 0.981633 2.291117 -0.000009 -0.000011 -0.000011
15 O 6.292949 -1.665235 -0.848710 -0.000002 0.000005 -0.000004
16 N -2.858689 0.144443 -4.365695 0.000397 -0.000092 0.001270
17 O -4.704337 1.529497 -4.435283 -0.000257 -0.000177 -0.001141
18 O -2.156375 -1.239890 -6.075298 0.000000 0.000000 0.000000
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 10019.2 date: Sun May 8 14:06:56 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09457E-07
Largest S eigenvalue : 4.58529E-06
Time after variat. SCF: 10021.3
Time prior to 1st pass: 10021.4
Total DFT energy = -885.341950761005
One electron energy = -3391.788245685140
Coulomb energy = 1517.759453617227
Exchange-Corr. energy = -111.946257941734
Nuclear repulsion energy = 1100.633099248642
Numeric. integr. density = 116.000046473440
Total iterative time = 33.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000014 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000025 -0.000020 -0.000004
3 C -1.541070 0.054505 2.495385 0.000011 0.000003 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000049 -0.000008 0.000043
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000007 -0.000006
6 C -1.385816 0.098109 -1.985996 0.000237 -0.000012 -0.000050
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000007 0.000005
8 C 2.395912 -0.092536 0.353624 -0.000013 0.000001 0.000053
9 C 2.761447 0.114379 -4.454164 -0.000061 -0.000028 -0.000018
10 H 3.116417 -1.778645 -5.180416 0.000011 -0.000019 -0.000003
11 H 1.741096 1.151240 -5.900142 -0.000021 0.000016 -0.000020
12 H 4.580563 1.009466 -4.143068 0.000001 0.000006 -0.000015
13 N 5.178427 -0.260706 0.606430 0.000035 0.000030 0.000065
14 O 6.151512 0.981633 2.291117 -0.000034 -0.000025 -0.000036
15 O 6.292949 -1.665235 -0.848710 0.000010 -0.000015 -0.000028
16 N -2.858689 0.144443 -4.365695 -0.001433 0.000776 0.000544
17 O -4.704337 1.529497 -4.425283 -0.000202 0.000643 0.000584
18 O -2.146375 -1.239890 -6.075298 0.001506 -0.001367 -0.001054
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 10105.6 date: Sun May 8 14:08:22 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09055E-07
Largest S eigenvalue : 4.57938E-06
Time after variat. SCF: 10107.7
Time prior to 1st pass: 10107.8
Total DFT energy = -885.341950481257
One electron energy = -3391.778869640005
Coulomb energy = 1517.749491570719
Exchange-Corr. energy = -111.949347961520
Nuclear repulsion energy = 1100.636775549549
Numeric. integr. density = 116.000046283093
Total iterative time = 33.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000010 0.000000
2 C 1.065765 -0.040869 2.605510 0.000036 -0.000024 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000029 0.000009 -0.000016
4 C -2.803172 0.154391 0.212090 0.000033 0.000005 0.000018
5 H -4.835579 0.274688 0.144878 -0.000015 -0.000014 0.000004
6 C -1.385816 0.098109 -1.985996 -0.000212 0.000029 0.000058
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000011 -0.000043
8 C 2.395912 -0.092536 0.353624 -0.000033 0.000021 0.000006
9 C 2.761447 0.114379 -4.454164 0.000062 0.000044 0.000026
10 H 3.116417 -1.778645 -5.180416 -0.000005 0.000016 0.000001
11 H 1.741096 1.151240 -5.900142 0.000029 -0.000013 0.000017
12 H 4.580563 1.009466 -4.143068 0.000005 -0.000001 0.000016
13 N 5.178427 -0.260706 0.606430 0.000037 -0.000036 -0.000025
14 O 6.151512 0.981633 2.291117 -0.000010 -0.000001 0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000019 0.000020 0.000020
16 N -2.858689 0.144443 -4.365695 0.001351 -0.000756 -0.000577
17 O -4.704337 1.529497 -4.425283 0.000281 -0.000704 -0.000569
18 O -2.166375 -1.239890 -6.075298 -0.001516 0.001382 0.001050
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 10195.4 date: Sun May 8 14:09:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09218E-07
Largest S eigenvalue : 4.58207E-06
Time after variat. SCF: 10197.5
Time prior to 1st pass: 10197.6
Total DFT energy = -885.341945670971
One electron energy = -3392.008294671896
Coulomb energy = 1517.867438935760
Exchange-Corr. energy = -111.950693275972
Nuclear repulsion energy = 1100.749603341138
Numeric. integr. density = 116.000046728898
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000000 0.000012 -0.000006
2 C 1.065765 -0.040869 2.605510 0.000027 -0.000022 -0.000006
3 C -1.541070 0.054505 2.495385 0.000003 0.000003 -0.000025
4 C -2.803172 0.154391 0.212090 -0.000037 0.000019 0.000009
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000016 0.000010
6 C -1.385816 0.098109 -1.985996 0.000065 0.000067 -0.000246
7 C 1.263154 -0.012205 -2.042891 0.000031 0.000009 -0.000006
8 C 2.395912 -0.092536 0.353624 -0.000028 0.000007 0.000017
9 C 2.761447 0.114379 -4.454164 -0.000008 0.000003 0.000009
10 H 3.116417 -1.778645 -5.180416 -0.000003 0.000002 0.000005
11 H 1.741096 1.151240 -5.900142 -0.000012 -0.000005 -0.000004
12 H 4.580563 1.009466 -4.143068 0.000002 0.000007 0.000001
13 N 5.178427 -0.260706 0.606430 0.000041 -0.000020 -0.000002
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000007 -0.000008
15 O 6.292949 -1.665235 -0.848710 -0.000013 0.000013 0.000008
16 N -2.858689 0.144443 -4.365695 0.000741 -0.002267 -0.001963
17 O -4.704337 1.529497 -4.425283 0.000616 -0.000445 -0.000454
18 O -2.156375 -1.229890 -6.075298 -0.001382 0.002638 0.002657
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 10307.9 date: Sun May 8 14:11:44 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09294E-07
Largest S eigenvalue : 4.58266E-06
Time after variat. SCF: 10310.0
Time prior to 1st pass: 10310.0
Total DFT energy = -885.341945846846
One electron energy = -3391.559305041908
Coulomb energy = 1517.641772806843
Exchange-Corr. energy = -111.944906493091
Nuclear repulsion energy = 1100.520492881310
Numeric. integr. density = 116.000046048990
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000035 -0.000022 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000020 0.000009 -0.000035
4 C -2.803172 0.154391 0.212090 0.000021 -0.000022 0.000051
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000005 -0.000012
6 C -1.385816 0.098109 -1.985996 -0.000039 -0.000050 0.000250
7 C 1.263154 -0.012205 -2.042891 -0.000039 0.000009 -0.000032
8 C 2.395912 -0.092536 0.353624 -0.000018 0.000016 0.000044
9 C 2.761447 0.114379 -4.454164 0.000010 0.000013 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000010 -0.000004 -0.000007
11 H 1.741096 1.151240 -5.900142 0.000020 0.000008 0.000002
12 H 4.580563 1.009466 -4.143068 0.000003 -0.000002 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000032 0.000007 0.000030
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000016 -0.000020
15 O 6.292949 -1.665235 -0.848710 0.000001 -0.000003 -0.000011
16 N -2.858689 0.144443 -4.365695 -0.000786 0.002256 0.001871
17 O -4.704337 1.529497 -4.425283 -0.000535 0.000392 0.000468
18 O -2.156375 -1.249890 -6.075298 0.001332 -0.002603 -0.002600
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 10418.4 date: Sun May 8 14:13:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09436E-07
Largest S eigenvalue : 4.58396E-06
Time after variat. SCF: 10420.5
Time prior to 1st pass: 10420.5
Total DFT energy = -885.341938786843
One electron energy = -3392.156747543699
Coulomb energy = 1517.942137112744
Exchange-Corr. energy = -111.951339641454
Nuclear repulsion energy = 1100.824011285565
Numeric. integr. density = 116.000046610209
Total iterative time = 54.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000002 0.000011 -0.000003
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000026 -0.000027
3 C -1.541070 0.054505 2.495385 -0.000016 0.000030 -0.000051
4 C -2.803172 0.154391 0.212090 -0.000062 -0.000004 0.000014
5 H -4.835579 0.274688 0.144878 -0.000020 -0.000028 0.000006
6 C -1.385816 0.098109 -1.985996 0.000051 -0.000339 -0.000495
7 C 1.263154 -0.012205 -2.042891 0.000039 -0.000009 -0.000057
8 C 2.395912 -0.092536 0.353624 -0.000032 0.000023 0.000030
9 C 2.761447 0.114379 -4.454164 0.000003 0.000024 0.000010
10 H 3.116417 -1.778645 -5.180416 -0.000009 0.000004 -0.000001
11 H 1.741096 1.151240 -5.900142 -0.000008 -0.000023 0.000008
12 H 4.580563 1.009466 -4.143068 0.000004 -0.000003 0.000015
13 N 5.178427 -0.260706 0.606430 0.000056 -0.000032 -0.000020
14 O 6.151512 0.981633 2.291117 -0.000024 -0.000004 -0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000026 0.000020 0.000020
16 N -2.858689 0.144443 -4.365695 0.000664 -0.001958 -0.003686
17 O -4.704337 1.529497 -4.425283 0.000407 -0.000367 0.000211
18 O -2.156375 -1.239890 -6.065298 -0.001066 0.002674 0.004023
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 10530.0 date: Sun May 8 14:15:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09075E-07
Largest S eigenvalue : 4.58074E-06
Time after variat. SCF: 10532.1
Time prior to 1st pass: 10532.1
Total DFT energy = -885.341939139139
One electron energy = -3391.411825906495
Coulomb energy = 1517.567565866315
Exchange-Corr. energy = -111.944274859984
Nuclear repulsion energy = 1100.446595761024
Numeric. integr. density = 116.000046217091
Total iterative time = 55.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000001 0.000013 -0.000009
2 C 1.065765 -0.040869 2.605510 0.000021 -0.000018 0.000015
3 C -1.541070 0.054505 2.495385 -0.000001 -0.000017 -0.000010
4 C -2.803172 0.154391 0.212090 0.000046 0.000001 0.000045
5 H -4.835579 0.274688 0.144878 -0.000012 0.000007 -0.000008
6 C -1.385816 0.098109 -1.985996 -0.000026 0.000348 0.000491
7 C 1.263154 -0.012205 -2.042891 -0.000048 0.000027 0.000018
8 C 2.395912 -0.092536 0.353624 -0.000014 0.000000 0.000031
9 C 2.761447 0.114379 -4.454164 -0.000000 -0.000009 -0.000001
10 H 3.116417 -1.778645 -5.180416 0.000015 -0.000006 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000016 0.000026 -0.000010
12 H 4.580563 1.009466 -4.143068 0.000001 0.000007 -0.000014
13 N 5.178427 -0.260706 0.606430 0.000017 0.000019 0.000048
14 O 6.151512 0.981633 2.291117 -0.000017 -0.000019 -0.000024
15 O 6.292949 -1.665235 -0.848710 0.000014 -0.000011 -0.000023
16 N -2.858689 0.144443 -4.365695 -0.000699 0.001893 0.003569
17 O -4.704337 1.529497 -4.425283 -0.000331 0.000317 -0.000187
18 O -2.156375 -1.239890 -6.085298 0.001012 -0.002578 -0.003944
19 N -3.009518 0.070972 4.870263 0.000000 0.000000 0.000000
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 10641.0 date: Sun May 8 14:17:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09359E-07
Largest S eigenvalue : 4.58398E-06
Time after variat. SCF: 10643.1
Time prior to 1st pass: 10643.1
Total DFT energy = -885.341916557798
One electron energy = -3391.834829561380
Coulomb energy = 1517.778368626625
Exchange-Corr. energy = -111.946866198116
Nuclear repulsion energy = 1100.661410575072
Numeric. integr. density = 116.000046357959
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000008 0.000009 -0.000006
2 C 1.065765 -0.040869 2.605510 -0.000152 -0.000020 0.000327
3 C -1.541070 0.054505 2.495385 -0.001084 0.000016 -0.000005
4 C -2.803172 0.154391 0.212090 0.000184 -0.000010 0.000096
5 H -4.835579 0.274688 0.144878 -0.000043 -0.000010 -0.000032
6 C -1.385816 0.098109 -1.985996 0.000038 0.000013 -0.000091
7 C 1.263154 -0.012205 -2.042891 -0.000053 0.000008 -0.000023
8 C 2.395912 -0.092536 0.353624 -0.000083 0.000016 -0.000008
9 C 2.761447 0.114379 -4.454164 0.000002 -0.000001 -0.000004
10 H 3.116417 -1.778645 -5.180416 0.000005 0.000004 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000008 0.000002 0.000001
12 H 4.580563 1.009466 -4.143068 0.000001 0.000004 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000026 0.000013 0.000055
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000020 -0.000033
15 O 6.292949 -1.665235 -0.848710 -0.000001 -0.000002 -0.000010
16 N -2.858689 0.144443 -4.365695 0.000025 -0.000014 -0.000014
17 O -4.704337 1.529497 -4.425283 0.000003 -0.000013 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000024 0.000011 -0.000010
19 N -2.999518 0.070972 4.870263 0.008388 -0.000276 0.001415
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 10754.9 date: Sun May 8 14:19:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09132E-07
Largest S eigenvalue : 4.58062E-06
Time after variat. SCF: 10757.1
Time prior to 1st pass: 10757.1
Total DFT energy = -885.341916831481
One electron energy = -3391.734437150898
Coulomb energy = 1517.731731543544
Exchange-Corr. energy = -111.948791989965
Nuclear repulsion energy = 1100.609580765838
Numeric. integr. density = 116.000046519532
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000011 0.000015 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000209 -0.000024 -0.000332
3 C -1.541070 0.054505 2.495385 0.001051 -0.000004 -0.000044
4 C -2.803172 0.154391 0.212090 -0.000201 0.000007 -0.000035
5 H -4.835579 0.274688 0.144878 0.000012 -0.000011 0.000030
6 C -1.385816 0.098109 -1.985996 -0.000011 0.000002 0.000096
7 C 1.263154 -0.012205 -2.042891 0.000044 0.000010 -0.000015
8 C 2.395912 -0.092536 0.353624 0.000036 0.000007 0.000067
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000016 0.000012
10 H 3.116417 -1.778645 -5.180416 0.000001 -0.000006 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000001 0.000001 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000005 0.000001 0.000003
13 N 5.178427 -0.260706 0.606430 0.000048 -0.000027 -0.000027
14 O 6.151512 0.981633 2.291117 -0.000020 -0.000003 0.000005
15 O 6.292949 -1.665235 -0.848710 -0.000011 0.000012 0.000007
16 N -2.858689 0.144443 -4.365695 -0.000098 0.000035 -0.000019
17 O -4.704337 1.529497 -4.425283 0.000072 -0.000039 0.000016
18 O -2.156375 -1.239890 -6.075298 0.000009 -0.000006 0.000001
19 N -3.019518 0.070972 4.870263 -0.008478 0.000282 -0.001263
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 10866.1 date: Sun May 8 14:21:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09247E-07
Largest S eigenvalue : 4.58468E-06
Time after variat. SCF: 10868.3
Time prior to 1st pass: 10868.3
Total DFT energy = -885.341947033965
One electron energy = -3391.783213826154
Coulomb energy = 1517.754572395083
Exchange-Corr. energy = -111.947812934477
Nuclear repulsion energy = 1100.634507331583
Numeric. integr. density = 116.000046344934
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 -0.000032 0.000005
2 C 1.065765 -0.040869 2.605510 0.000029 -0.000034 -0.000019
3 C -1.541070 0.054505 2.495385 0.000011 -0.000812 -0.000028
4 C -2.803172 0.154391 0.212090 -0.000034 -0.000013 0.000031
5 H -4.835579 0.274688 0.144878 0.000008 -0.000056 -0.000003
6 C -1.385816 0.098109 -1.985996 0.000013 0.000084 0.000017
7 C 1.263154 -0.012205 -2.042891 -0.000007 -0.000008 -0.000028
8 C 2.395912 -0.092536 0.353624 -0.000012 0.000088 0.000029
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000003 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000006 -0.000012 -0.000006
11 H 1.741096 1.151240 -5.900142 0.000001 0.000004 -0.000006
12 H 4.580563 1.009466 -4.143068 0.000011 0.000006 0.000002
13 N 5.178427 -0.260706 0.606430 0.000027 0.000073 0.000104
14 O 6.151512 0.981633 2.291117 -0.000040 -0.000035 -0.000049
15 O 6.292949 -1.665235 -0.848710 0.000027 -0.000036 -0.000043
16 N -2.858689 0.144443 -4.365695 -0.000113 0.000094 0.000028
17 O -4.704337 1.529497 -4.425283 0.000087 -0.000058 0.000014
18 O -2.156375 -1.239890 -6.075298 0.000012 -0.000032 -0.000044
19 N -3.009518 0.080972 4.870263 -0.000406 0.002365 -0.000196
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 10956.3 date: Sun May 8 14:22:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09269E-07
Largest S eigenvalue : 4.58022E-06
Time after variat. SCF: 10958.4
Time prior to 1st pass: 10958.5
Total DFT energy = -885.341947045200
One electron energy = -3391.782148687128
Coulomb energy = 1517.753554399868
Exchange-Corr. energy = -111.947777751262
Nuclear repulsion energy = 1100.634424993322
Numeric. integr. density = 116.000046434410
Total iterative time = 33.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000056 -0.000020
2 C 1.065765 -0.040869 2.605510 0.000030 -0.000010 0.000006
3 C -1.541070 0.054505 2.495385 -0.000030 0.000823 -0.000028
4 C -2.803172 0.154391 0.212090 0.000022 0.000009 0.000034
5 H -4.835579 0.274688 0.144878 -0.000039 0.000035 0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 -0.000068 -0.000010
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000026 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000036 -0.000065 0.000031
9 C 2.761447 0.114379 -4.454164 0.000003 0.000013 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000001 0.000009 0.000004
11 H 1.741096 1.151240 -5.900142 0.000007 -0.000001 0.000004
12 H 4.580563 1.009466 -4.143068 -0.000004 -0.000000 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000044 -0.000069 -0.000051
14 O 6.151512 0.981633 2.291117 -0.000008 0.000004 0.000009
15 O 6.292949 -1.665235 -0.848710 -0.000031 0.000037 0.000031
16 N -2.858689 0.144443 -4.365695 0.000051 -0.000083 -0.000066
17 O -4.704337 1.529497 -4.425283 -0.000020 0.000011 0.000005
18 O -2.156375 -1.239890 -6.075298 -0.000029 0.000041 0.000040
19 N -3.009518 0.060972 4.870263 0.000510 -0.002367 0.000318
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 11047.4 date: Sun May 8 14:24:04 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09063E-07
Largest S eigenvalue : 4.57985E-06
Time after variat. SCF: 11049.5
Time prior to 1st pass: 11049.5
Total DFT energy = -885.341922483142
One electron energy = -3391.702789085993
Coulomb energy = 1517.716619552783
Exchange-Corr. energy = -111.949196335652
Nuclear repulsion energy = 1100.593443385719
Numeric. integr. density = 116.000046518543
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000038 0.000013 -0.000018
2 C 1.065765 -0.040869 2.605510 0.000285 -0.000033 -0.000009
3 C -1.541070 0.054505 2.495385 0.000001 0.000009 -0.001097
4 C -2.803172 0.154391 0.212090 0.000133 -0.000002 -0.000346
5 H -4.835579 0.274688 0.144878 -0.000011 -0.000010 0.000005
6 C -1.385816 0.098109 -1.985996 -0.000065 0.000014 0.000008
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000012 -0.000064
8 C 2.395912 -0.092536 0.353624 -0.000075 0.000013 0.000118
9 C 2.761447 0.114379 -4.454164 -0.000008 0.000021 0.000015
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000009 0.000001
11 H 1.741096 1.151240 -5.900142 -0.000001 -0.000000 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000007 0.000001 0.000005
13 N 5.178427 -0.260706 0.606430 0.000078 0.000007 0.000055
14 O 6.151512 0.981633 2.291117 -0.000045 -0.000019 -0.000037
15 O 6.292949 -1.665235 -0.848710 -0.000024 0.000000 -0.000011
16 N -2.858689 0.144443 -4.365695 -0.000032 -0.000000 -0.000050
17 O -4.704337 1.529497 -4.425283 0.000036 -0.000022 0.000023
18 O -2.156375 -1.239890 -6.075298 -0.000004 0.000006 0.000009
19 N -3.009518 0.070972 4.880263 0.001458 -0.000153 0.007223
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 11154.2 date: Sun May 8 14:25:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09433E-07
Largest S eigenvalue : 4.58483E-06
Time after variat. SCF: 11156.3
Time prior to 1st pass: 11156.3
Total DFT energy = -885.341924308821
One electron energy = -3391.865944243346
Coulomb energy = 1517.793248596076
Exchange-Corr. energy = -111.946439719856
Nuclear repulsion energy = 1100.677211058304
Numeric. integr. density = 116.000046298557
Total iterative time = 55.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000041 0.000011 0.000006
2 C 1.065765 -0.040869 2.605510 -0.000226 -0.000011 -0.000001
3 C -1.541070 0.054505 2.495385 -0.000037 0.000003 0.001077
4 C -2.803172 0.154391 0.212090 -0.000153 -0.000001 0.000414
5 H -4.835579 0.274688 0.144878 -0.000021 -0.000011 -0.000007
6 C -1.385816 0.098109 -1.985996 0.000093 0.000002 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000006 0.000027
8 C 2.395912 -0.092536 0.353624 0.000029 0.000010 -0.000061
9 C 2.761447 0.114379 -4.454164 0.000008 -0.000005 -0.000007
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000007 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000009 0.000003 0.000001
12 H 4.580563 1.009466 -4.143068 -0.000001 0.000004 -0.000003
13 N 5.178427 -0.260706 0.606430 -0.000004 -0.000020 -0.000027
14 O 6.151512 0.981633 2.291117 0.000004 -0.000004 0.000009
15 O 6.292949 -1.665235 -0.848710 0.000012 0.000009 0.000008
16 N -2.858689 0.144443 -4.365695 -0.000040 0.000020 0.000017
17 O -4.704337 1.529497 -4.425283 0.000039 -0.000029 -0.000002
18 O -2.156375 -1.239890 -6.075298 -0.000010 -0.000000 -0.000017
19 N -3.009518 0.070972 4.860263 -0.001243 0.000143 -0.006994
20 O -1.819036 -0.016522 6.846529 0.000000 0.000000 0.000000
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 11263.2 date: Sun May 8 14:27:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09038E-07
Largest S eigenvalue : 4.58153E-06
Time after variat. SCF: 11265.3
Time prior to 1st pass: 11265.3
Total DFT energy = -885.341944066308
One electron energy = -3391.689906887010
Coulomb energy = 1517.710365269399
Exchange-Corr. energy = -111.945393723336
Nuclear repulsion energy = 1100.582991274639
Numeric. integr. density = 116.000046149545
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000030 0.000011 0.000056
2 C 1.065765 -0.040869 2.605510 -0.000036 -0.000020 0.000032
3 C -1.541070 0.054505 2.495385 0.000187 0.000008 -0.000050
4 C -2.803172 0.154391 0.212090 -0.000040 -0.000000 0.000001
5 H -4.835579 0.274688 0.144878 -0.000001 -0.000011 0.000013
6 C -1.385816 0.098109 -1.985996 0.000026 0.000005 0.000021
7 C 1.263154 -0.012205 -2.042891 -0.000012 0.000010 -0.000011
8 C 2.395912 -0.092536 0.353624 0.000006 0.000010 0.000003
9 C 2.761447 0.114379 -4.454164 0.000001 0.000007 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000003 0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 -0.000001 0.000004
12 H 4.580563 1.009466 -4.143068 0.000001 0.000002 -0.000000
13 N 5.178427 -0.260706 0.606430 0.000036 -0.000042 -0.000034
14 O 6.151512 0.981633 2.291117 -0.000005 0.000005 0.000016
15 O 6.292949 -1.665235 -0.848710 -0.000018 0.000020 0.000014
16 N -2.858689 0.144443 -4.365695 -0.000060 0.000023 -0.000016
17 O -4.704337 1.529497 -4.425283 0.000062 -0.000038 0.000013
18 O -2.156375 -1.239890 -6.075298 -0.000005 0.000003 0.000002
19 N -3.009518 0.070972 4.870263 -0.002242 0.000091 -0.001471
20 O -1.809036 -0.016522 6.846529 0.002766 -0.000154 0.002320
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 11354.5 date: Sun May 8 14:29:11 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09467E-07
Largest S eigenvalue : 4.58321E-06
Time after variat. SCF: 11356.6
Time prior to 1st pass: 11356.7
Total DFT energy = -885.341943718275
One electron energy = -3391.877666394788
Coulomb energy = 1517.798802588336
Exchange-Corr. energy = -111.950224406009
Nuclear repulsion energy = 1100.687144494186
Numeric. integr. density = 116.000046691242
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000027 0.000013 -0.000066
2 C 1.065765 -0.040869 2.605510 0.000095 -0.000024 -0.000043
3 C -1.541070 0.054505 2.495385 -0.000204 0.000004 -0.000014
4 C -2.803172 0.154391 0.212090 0.000024 -0.000003 0.000062
5 H -4.835579 0.274688 0.144878 -0.000030 -0.000009 -0.000015
6 C -1.385816 0.098109 -1.985996 -0.000001 0.000010 -0.000016
7 C 1.263154 -0.012205 -2.042891 0.000004 0.000008 -0.000028
8 C 2.395912 -0.092536 0.353624 -0.000053 0.000012 0.000058
9 C 2.761447 0.114379 -4.454164 -0.000001 0.000008 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000006 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000003 0.000004 -0.000005
12 H 4.580563 1.009466 -4.143068 0.000006 0.000004 0.000002
13 N 5.178427 -0.260706 0.606430 0.000037 0.000035 0.000072
14 O 6.151512 0.981633 2.291117 -0.000039 -0.000031 -0.000048
15 O 6.292949 -1.665235 -0.848710 0.000009 -0.000014 -0.000021
16 N -2.858689 0.144443 -4.365695 -0.000010 -0.000006 -0.000019
17 O -4.704337 1.529497 -4.425283 0.000011 -0.000012 0.000006
18 O -2.156375 -1.239890 -6.075298 -0.000010 0.000003 -0.000010
19 N -3.009518 0.070972 4.870263 0.002345 -0.000095 0.001649
20 O -1.829036 -0.016522 6.846529 -0.002808 0.000143 -0.002437
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 11443.0 date: Sun May 8 14:30:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09214E-07
Largest S eigenvalue : 4.58260E-06
Time after variat. SCF: 11445.1
Time prior to 1st pass: 11445.2
Total DFT energy = -885.341957402584
One electron energy = -3391.795537640970
Coulomb energy = 1517.760189560860
Exchange-Corr. energy = -111.947949599159
Nuclear repulsion energy = 1100.641340276685
Numeric. integr. density = 116.000046293417
Total iterative time = 33.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000002 0.000011 -0.000013
2 C 1.065765 -0.040869 2.605510 0.000032 -0.000012 -0.000008
3 C -1.541070 0.054505 2.495385 -0.000017 0.000205 -0.000000
4 C -2.803172 0.154391 0.212090 0.000001 0.000023 0.000038
5 H -4.835579 0.274688 0.144878 -0.000025 -0.000003 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000011 -0.000002 -0.000001
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000010 -0.000016
8 C 2.395912 -0.092536 0.353624 -0.000025 0.000007 0.000035
9 C 2.761447 0.114379 -4.454164 0.000002 0.000005 0.000000
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000005 0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000001 0.000001
12 H 4.580563 1.009466 -4.143068 0.000000 0.000002 0.000001
13 N 5.178427 -0.260706 0.606430 0.000041 -0.000037 -0.000026
14 O 6.151512 0.981633 2.291117 -0.000010 -0.000002 0.000003
15 O 6.292949 -1.665235 -0.848710 -0.000022 0.000023 0.000018
16 N -2.858689 0.144443 -4.365695 0.000002 -0.000032 -0.000039
17 O -4.704337 1.529497 -4.425283 0.000011 -0.000009 0.000008
18 O -2.156375 -1.239890 -6.075298 -0.000016 0.000019 0.000016
19 N -3.009518 0.070972 4.870263 0.000198 -0.000794 0.000241
20 O -1.819036 -0.006522 6.846529 -0.000186 0.000300 -0.000270
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 11533.6 date: Sun May 8 14:32:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09300E-07
Largest S eigenvalue : 4.58216E-06
Time after variat. SCF: 11535.7
Time prior to 1st pass: 11535.8
Total DFT energy = -885.341957285586
One electron energy = -3391.770811480083
Coulomb energy = 1517.748368277193
Exchange-Corr. energy = -111.947646047200
Nuclear repulsion energy = 1100.628131964506
Numeric. integr. density = 116.000046480971
Total iterative time = 33.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000004 0.000013 0.000001
2 C 1.065765 -0.040869 2.605510 0.000026 -0.000033 -0.000005
3 C -1.541070 0.054505 2.495385 -0.000000 -0.000193 -0.000055
4 C -2.803172 0.154391 0.212090 -0.000016 -0.000026 0.000025
5 H -4.835579 0.274688 0.144878 -0.000002 -0.000017 -0.000002
6 C -1.385816 0.098109 -1.985996 0.000013 0.000018 0.000009
7 C 1.263154 -0.012205 -2.042891 -0.000009 0.000008 -0.000022
8 C 2.395912 -0.092536 0.353624 -0.000021 0.000015 0.000023
9 C 2.761447 0.114379 -4.454164 -0.000003 0.000010 0.000007
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000007 -0.000003
11 H 1.741096 1.151240 -5.900142 0.000004 0.000002 -0.000003
12 H 4.580563 1.009466 -4.143068 0.000007 0.000004 0.000001
13 N 5.178427 -0.260706 0.606430 0.000029 0.000043 0.000081
14 O 6.151512 0.981633 2.291117 -0.000036 -0.000030 -0.000044
15 O 6.292949 -1.665235 -0.848710 0.000020 -0.000023 -0.000031
16 N -2.858689 0.144443 -4.365695 -0.000063 0.000041 -0.000001
17 O -4.704337 1.529497 -4.425283 0.000056 -0.000038 0.000011
18 O -2.156375 -1.239890 -6.075298 -0.000001 -0.000009 -0.000018
19 N -3.009518 0.070972 4.870263 -0.000153 0.000797 -0.000147
20 O -1.819036 -0.026522 6.846529 0.000183 -0.000318 0.000241
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 11623.0 date: Sun May 8 14:33:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09102E-07
Largest S eigenvalue : 4.58310E-06
Time after variat. SCF: 11625.2
Time prior to 1st pass: 11625.3
Total DFT energy = -885.341934057522
One electron energy = -3391.368185363568
Coulomb energy = 1517.544763466652
Exchange-Corr. energy = -111.943688284414
Nuclear repulsion energy = 1100.425176123807
Numeric. integr. density = 116.000046527464
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000026 0.000011 -0.000025
2 C 1.065765 -0.040869 2.605510 -0.000024 -0.000017 -0.000007
3 C -1.541070 0.054505 2.495385 -0.000172 0.000030 -0.000711
4 C -2.803172 0.154391 0.212090 0.000069 -0.000003 0.000012
5 H -4.835579 0.274688 0.144878 -0.000014 -0.000012 0.000014
6 C -1.385816 0.098109 -1.985996 0.000016 0.000009 -0.000026
7 C 1.263154 -0.012205 -2.042891 -0.000020 0.000007 -0.000022
8 C 2.395912 -0.092536 0.353624 -0.000010 0.000013 0.000007
9 C 2.761447 0.114379 -4.454164 0.000006 0.000002 -0.000001
10 H 3.116417 -1.778645 -5.180416 0.000003 0.000002 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000002 0.000000
12 H 4.580563 1.009466 -4.143068 0.000003 0.000004 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000018 -0.000027 -0.000020
14 O 6.151512 0.981633 2.291117 -0.000000 0.000001 0.000011
15 O 6.292949 -1.665235 -0.848710 -0.000003 0.000011 0.000007
16 N -2.858689 0.144443 -4.365695 -0.000039 0.000029 0.000004
17 O -4.704337 1.529497 -4.425283 0.000048 -0.000034 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000009 -0.000008 -0.000025
19 N -3.009518 0.070972 4.870263 -0.001476 0.000129 -0.004206
20 O -1.819036 -0.016522 6.856529 0.002248 -0.000191 0.005005
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 11735.0 date: Sun May 8 14:35:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09405E-07
Largest S eigenvalue : 4.58160E-06
Time after variat. SCF: 11737.2
Time prior to 1st pass: 11737.2
Total DFT energy = -885.341932550150
One electron energy = -3392.201066665375
Coulomb energy = 1517.965281631177
Exchange-Corr. energy = -111.951941463533
Nuclear repulsion energy = 1100.845793947581
Numeric. integr. density = 116.000046308463
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000024 0.000013 0.000013
2 C 1.065765 -0.040869 2.605510 0.000086 -0.000027 -0.000004
3 C -1.541070 0.054505 2.495385 0.000157 -0.000018 0.000661
4 C -2.803172 0.154391 0.212090 -0.000087 0.000001 0.000051
5 H -4.835579 0.274688 0.144878 -0.000017 -0.000009 -0.000014
6 C -1.385816 0.098109 -1.985996 0.000010 0.000006 0.000031
7 C 1.263154 -0.012205 -2.042891 0.000012 0.000010 -0.000017
8 C 2.395912 -0.092536 0.353624 -0.000036 0.000010 0.000054
9 C 2.761447 0.114379 -4.454164 -0.000005 0.000013 0.000008
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000003 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000003 0.000001 -0.000002
12 H 4.580563 1.009466 -4.143068 0.000003 0.000001 0.000003
13 N 5.178427 -0.260706 0.606430 0.000056 0.000014 0.000048
14 O 6.151512 0.981633 2.291117 -0.000040 -0.000024 -0.000039
15 O 6.292949 -1.665235 -0.848710 -0.000009 -0.000002 -0.000010
16 N -2.858689 0.144443 -4.365695 -0.000034 -0.000009 -0.000036
17 O -4.704337 1.529497 -4.425283 0.000027 -0.000017 0.000015
18 O -2.156375 -1.239890 -6.075298 -0.000006 0.000013 0.000016
19 N -3.009518 0.070972 4.870263 0.001666 -0.000138 0.004486
20 O -1.819036 -0.016522 6.836529 -0.002367 0.000185 -0.005221
21 O -5.309016 0.170668 4.686976 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 11849.5 date: Sun May 8 14:37:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09481E-07
Largest S eigenvalue : 4.58207E-06
Time after variat. SCF: 11851.7
Time prior to 1st pass: 11851.7
Total DFT energy = -885.341926274947
One electron energy = -3392.201564113903
Coulomb energy = 1517.965150450829
Exchange-Corr. energy = -111.952550620600
Nuclear repulsion energy = 1100.847038008728
Numeric. integr. density = 116.000046421889
Total iterative time = 55.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000019 0.000013 -0.000012
2 C 1.065765 -0.040869 2.605510 0.000048 -0.000023 0.000057
3 C -1.541070 0.054505 2.495385 -0.000588 0.000035 0.000187
4 C -2.803172 0.154391 0.212090 -0.000030 -0.000000 -0.000059
5 H -4.835579 0.274688 0.144878 -0.000008 -0.000011 0.000027
6 C -1.385816 0.098109 -1.985996 0.000001 0.000006 0.000032
7 C 1.263154 -0.012205 -2.042891 -0.000002 0.000010 -0.000031
8 C 2.395912 -0.092536 0.353624 -0.000037 0.000010 0.000041
9 C 2.761447 0.114379 -4.454164 -0.000000 0.000013 0.000012
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000003 -0.000000
11 H 1.741096 1.151240 -5.900142 0.000002 0.000000 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000004 0.000002 0.000000
13 N 5.178427 -0.260706 0.606430 0.000046 -0.000025 0.000002
14 O 6.151512 0.981633 2.291117 -0.000018 -0.000005 -0.000002
15 O 6.292949 -1.665235 -0.848710 -0.000021 0.000016 0.000006
16 N -2.858689 0.144443 -4.365695 -0.000073 0.000034 -0.000015
17 O -4.704337 1.529497 -4.425283 0.000065 -0.000039 0.000014
18 O -2.156375 -1.239890 -6.075298 0.000001 -0.000006 -0.000008
19 N -3.009518 0.070972 4.870263 -0.005217 0.000188 0.000007
20 O -1.819036 -0.016522 6.846529 -0.000756 0.000048 -0.000671
21 O -5.299016 0.170668 4.686976 0.006562 -0.000263 0.000413
atom: 21 xyz: 1(-) wall time: 11962.1 date: Sun May 8 14:39:18 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09026E-07
Largest S eigenvalue : 4.58263E-06
Time after variat. SCF: 11964.2
Time prior to 1st pass: 11964.2
Total DFT energy = -885.341926716208
One electron energy = -3391.368252936331
Coulomb energy = 1517.545169465616
Exchange-Corr. energy = -111.943100072329
Nuclear repulsion energy = 1100.424256826836
Numeric. integr. density = 116.000046465046
Total iterative time = 55.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000017 0.000011 0.000000
2 C 1.065765 -0.040869 2.605510 0.000011 -0.000021 -0.000066
3 C -1.541070 0.054505 2.495385 0.000562 -0.000022 -0.000245
4 C -2.803172 0.154391 0.212090 0.000013 -0.000003 0.000119
5 H -4.835579 0.274688 0.144878 -0.000022 -0.000010 -0.000028
6 C -1.385816 0.098109 -1.985996 0.000024 0.000009 -0.000026
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000007 -0.000008
8 C 2.395912 -0.092536 0.353624 -0.000008 0.000013 0.000019
9 C 2.761447 0.114379 -4.454164 0.000001 0.000003 -0.000005
10 H 3.116417 -1.778645 -5.180416 0.000004 0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000006 0.000002 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000002 0.000003 0.000001
13 N 5.178427 -0.260706 0.606430 0.000027 0.000011 0.000027
14 O 6.151512 0.981633 2.291117 -0.000022 -0.000018 -0.000026
15 O 6.292949 -1.665235 -0.848710 0.000008 -0.000006 -0.000010
16 N -2.858689 0.144443 -4.365695 0.000000 -0.000013 -0.000018
17 O -4.704337 1.529497 -4.425283 0.000010 -0.000012 0.000006
18 O -2.156375 -1.239890 -6.075298 -0.000016 0.000011 -0.000002
19 N -3.009518 0.070972 4.870263 0.005079 -0.000178 0.000112
20 O -1.819036 -0.016522 6.846529 0.000727 -0.000061 0.000601
21 O -5.319016 0.170668 4.686976 -0.006383 0.000272 -0.000449
atom: 21 xyz: 2(+) wall time: 12068.2 date: Sun May 8 14:41:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09193E-07
Largest S eigenvalue : 4.58264E-06
Time after variat. SCF: 12070.3
Time prior to 1st pass: 12070.4
Total DFT energy = -885.341957198433
One electron energy = -3391.768681076903
Coulomb energy = 1517.747209507729
Exchange-Corr. energy = -111.947627793261
Nuclear repulsion energy = 1100.627142164002
Numeric. integr. density = 116.000046278963
Total iterative time = 33.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000004 0.000019 -0.000016
2 C 1.065765 -0.040869 2.605510 0.000038 0.000002 -0.000008
3 C -1.541070 0.054505 2.495385 0.000018 0.000204 -0.000044
4 C -2.803172 0.154391 0.212090 0.000003 0.000009 0.000037
5 H -4.835579 0.274688 0.144878 -0.000034 -0.000011 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000013 0.000004 -0.000002
7 C 1.263154 -0.012205 -2.042891 -0.000001 0.000010 -0.000011
8 C 2.395912 -0.092536 0.353624 -0.000030 0.000001 0.000030
9 C 2.761447 0.114379 -4.454164 0.000002 0.000006 0.000001
10 H 3.116417 -1.778645 -5.180416 0.000002 0.000006 0.000001
11 H 1.741096 1.151240 -5.900142 0.000006 -0.000000 0.000003
12 H 4.580563 1.009466 -4.143068 -0.000000 0.000001 0.000001
13 N 5.178427 -0.260706 0.606430 0.000040 -0.000022 0.000002
14 O 6.151512 0.981633 2.291117 -0.000021 -0.000011 -0.000014
15 O 6.292949 -1.665235 -0.848710 -0.000014 0.000014 0.000008
16 N -2.858689 0.144443 -4.365695 0.000027 -0.000048 -0.000052
17 O -4.704337 1.529497 -4.425283 -0.000006 0.000001 0.000007
18 O -2.156375 -1.239890 -6.075298 -0.000021 0.000029 0.000030
19 N -3.009518 0.070972 4.870263 0.000359 -0.000801 0.000141
20 O -1.819036 -0.016522 6.846529 0.000023 0.000262 -0.000044
21 O -5.309016 0.180668 4.686976 -0.000400 0.000325 -0.000069
atom: 21 xyz: 2(-) wall time: 12154.9 date: Sun May 8 14:42:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09320E-07
Largest S eigenvalue : 4.58212E-06
Time after variat. SCF: 12157.1
Time prior to 1st pass: 12157.1
Total DFT energy = -885.341957466375
One electron energy = -3391.797669582441
Coulomb energy = 1517.761349046910
Exchange-Corr. energy = -111.947967893236
Nuclear repulsion energy = 1100.642330962392
Numeric. integr. density = 116.000046495318
Total iterative time = 33.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000003 0.000005 -0.000004
2 C 1.065765 -0.040869 2.605510 0.000023 -0.000047 -0.000003
3 C -1.541070 0.054505 2.495385 -0.000036 -0.000193 -0.000013
4 C -2.803172 0.154391 0.212090 -0.000015 -0.000011 0.000028
5 H -4.835579 0.274688 0.144878 -0.000001 -0.000010 -0.000001
6 C -1.385816 0.098109 -1.985996 0.000013 0.000012 0.000008
7 C 1.263154 -0.012205 -2.042891 -0.000006 0.000008 -0.000026
8 C 2.395912 -0.092536 0.353624 -0.000019 0.000021 0.000028
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000010 0.000008
10 H 3.116417 -1.778645 -5.180416 0.000004 -0.000009 -0.000004
11 H 1.741096 1.151240 -5.900142 0.000002 0.000003 -0.000005
12 H 4.580563 1.009466 -4.143068 0.000008 0.000004 0.000001
13 N 5.178427 -0.260706 0.606430 0.000031 0.000035 0.000063
14 O 6.151512 0.981633 2.291117 -0.000031 -0.000024 -0.000034
15 O 6.292949 -1.665235 -0.848710 0.000013 -0.000017 -0.000024
16 N -2.858689 0.144443 -4.365695 -0.000090 0.000060 0.000016
17 O -4.704337 1.529497 -4.425283 0.000073 -0.000047 0.000012
18 O -2.156375 -1.239890 -6.075298 0.000005 -0.000022 -0.000037
19 N -3.009518 0.070972 4.870263 -0.000214 0.000794 0.000013
20 O -1.819036 -0.016522 6.846529 -0.000055 -0.000275 -0.000041
21 O -5.309016 0.160668 4.686976 0.000293 -0.000298 0.000012
atom: 21 xyz: 3(+) wall time: 12244.5 date: Sun May 8 14:44:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09375E-07
Largest S eigenvalue : 4.58346E-06
Time after variat. SCF: 12246.6
Time prior to 1st pass: 12246.6
Total DFT energy = -885.341952430304
One electron energy = -3391.686138120680
Coulomb energy = 1517.704615579313
Exchange-Corr. energy = -111.948054786563
Nuclear repulsion energy = 1100.587624897627
Numeric. integr. density = 116.000046680597
Total iterative time = 55.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 0.000008 0.000012 -0.000007
2 C 1.065765 -0.040869 2.605510 0.000020 -0.000020 -0.000058
3 C -1.541070 0.054505 2.495385 0.000371 -0.000008 0.000040
4 C -2.803172 0.154391 0.212090 0.000013 -0.000000 -0.000040
5 H -4.835579 0.274688 0.144878 0.000020 -0.000013 -0.000014
6 C -1.385816 0.098109 -1.985996 0.000019 0.000008 0.000023
7 C 1.263154 -0.012205 -2.042891 0.000011 0.000007 -0.000013
8 C 2.395912 -0.092536 0.353624 0.000000 0.000011 0.000018
9 C 2.761447 0.114379 -4.454164 0.000002 0.000006 0.000004
10 H 3.116417 -1.778645 -5.180416 0.000003 0.000001 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000005 0.000001 -0.000000
12 H 4.580563 1.009466 -4.143068 0.000003 0.000003 -0.000001
13 N 5.178427 -0.260706 0.606430 0.000019 -0.000005 0.000006
14 O 6.151512 0.981633 2.291117 -0.000013 -0.000012 -0.000010
15 O 6.292949 -1.665235 -0.848710 0.000004 0.000003 -0.000002
16 N -2.858689 0.144443 -4.365695 -0.000031 0.000010 -0.000006
17 O -4.704337 1.529497 -4.425283 0.000033 -0.000024 0.000004
18 O -2.156375 -1.239890 -6.075298 -0.000009 0.000001 -0.000009
19 N -3.009518 0.070972 4.870263 0.000028 0.000009 -0.001241
20 O -1.819036 -0.016522 6.846529 -0.000894 0.000035 -0.000017
21 O -5.309016 0.170668 4.696976 0.000388 -0.000027 0.001324
atom: 21 xyz: 3(-) wall time: 12354.1 date: Sun May 8 14:45:51 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Caching 1-el integrals
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09130E-07
Largest S eigenvalue : 4.58127E-06
Time after variat. SCF: 12356.3
Time prior to 1st pass: 12356.3
Total DFT energy = -885.341951673518
One electron energy = -3391.880984975400
Coulomb energy = 1517.804370522320
Exchange-Corr. energy = -111.947522469562
Nuclear repulsion energy = 1100.682185249124
Numeric. integr. density = 116.000046115753
Total iterative time = 55.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.036521 -0.071556 4.396085 -0.000006 0.000012 -0.000005
2 C 1.065765 -0.040869 2.605510 0.000041 -0.000024 0.000047
3 C -1.541070 0.054505 2.495385 -0.000388 0.000019 -0.000102
4 C -2.803172 0.154391 0.212090 -0.000030 -0.000003 0.000103
5 H -4.835579 0.274688 0.144878 -0.000052 -0.000008 0.000013
6 C -1.385816 0.098109 -1.985996 0.000005 0.000008 -0.000017
7 C 1.263154 -0.012205 -2.042891 -0.000019 0.000011 -0.000026
8 C 2.395912 -0.092536 0.353624 -0.000046 0.000012 0.000042
9 C 2.761447 0.114379 -4.454164 -0.000002 0.000009 0.000003
10 H 3.116417 -1.778645 -5.180416 0.000003 -0.000002 -0.000001
11 H 1.741096 1.151240 -5.900142 0.000003 0.000001 -0.000001
12 H 4.580563 1.009466 -4.143068 0.000004 0.000003 0.000002
13 N 5.178427 -0.260706 0.606430 0.000053 -0.000008 0.000023
14 O 6.151512 0.981633 2.291117 -0.000028 -0.000012 -0.000018
15 O 6.292949 -1.665235 -0.848710 -0.000016 0.000007 -0.000001
16 N -2.858689 0.144443 -4.365695 -0.000041 0.000010 -0.000027
17 O -4.704337 1.529497 -4.425283 0.000042 -0.000027 0.000016
18 O -2.156375 -1.239890 -6.075298 -0.000006 0.000004 -0.000000
19 N -3.009518 0.070972 4.870263 0.000080 -0.000012 0.001381
20 O -1.819036 -0.016522 6.846529 0.000869 -0.000049 -0.000046
21 O -5.309016 0.170668 4.676976 -0.000467 0.000049 -0.001386
finite difference hessian delta = 1.000000000000000E-002
1 2 3 4 5 6 7 8
1 0.1267 -0.0047 0.1326 -0.1247 0.0042 -0.1246 -0.0084 0.0012
2 -0.0047 0.0270 -0.0041 0.0033 -0.0399 0.0043 0.0005 0.0057
3 0.1326 -0.0041 0.2979 -0.1241 0.0042 -0.2824 -0.0013 0.0012
4 -0.1247 0.0033 -0.1241 0.7069 -0.0206 0.0392 -0.3332 0.0093
5 0.0042 -0.0399 0.0042 -0.0206 0.1390 -0.0035 0.0093 -0.0615
6 -0.1246 0.0043 -0.2824 0.0392 -0.0035 0.7380 -0.0532 0.0041
7 -0.0084 0.0005 -0.0013 -0.3332 0.0093 -0.0532 0.7000 -0.0247
8 0.0012 0.0057 0.0012 0.0093 -0.0615 0.0041 -0.0247 0.1362
9 -0.0267 0.0013 0.0059 0.0050 0.0001 -0.1238 0.0922 -0.0123
10 -0.0046 0.0005 0.0028 -0.0290 0.0024 -0.0306 -0.1885 0.0070
11 0.0005 0.0051 0.0002 0.0017 0.0069 0.0011 0.0082 -0.0620
12 0.0011 0.0001 0.0008 -0.0739 0.0035 0.0287 -0.0685 0.0078
13 0.0008 -0.0001 0.0017 -0.0040 0.0009 0.0008 -0.0099 0.0009
14 0.0000 0.0002 -0.0001 0.0002 0.0051 0.0001 0.0007 0.0058
15 -0.0011 0.0000 0.0011 -0.0010 0.0003 -0.0054 -0.0267 0.0016
16 -0.0006 -0.0001 0.0009 -0.0504 0.0019 0.0252 0.0569 -0.0012
17 -0.0000 -0.0005 -0.0003 0.0039 -0.0019 -0.0020 -0.0049 0.0037
18 0.0007 -0.0000 0.0003 0.0291 -0.0006 -0.0170 -0.0217 -0.0002
19 -0.0019 -0.0000 0.0031 0.0624 -0.0012 -0.0169 -0.0463 0.0023
20 0.0002 0.0055 -0.0002 -0.0030 0.0058 0.0018 0.0014 -0.0028
21 0.0032 -0.0001 -0.0019 0.0258 0.0002 -0.0537 -0.0320 0.0015
22 0.0126 0.0016 -0.0106 -0.1641 -0.0007 0.1150 -0.0358 0.0025
23 -0.0001 0.0060 0.0009 0.0002 -0.0607 -0.0046 0.0027 0.0034
24 0.0143 -0.0003 -0.0171 0.0534 -0.0020 -0.2842 0.0764 -0.0058
25 0.0004 0.0002 -0.0017 -0.0043 -0.0004 -0.0036 -0.0002 -0.0001
26 0.0003 -0.0001 0.0008 0.0003 0.0058 0.0003 0.0011 -0.0004
27 0.0005 -0.0002 0.0003 -0.0003 -0.0001 -0.0011 0.0008 0.0001
28 0.0000 -0.0000 -0.0000 -0.0011 -0.0003 0.0005 0.0004 -0.0000
29 0.0005 0.0000 0.0013 0.0027 -0.0005 -0.0008 -0.0015 0.0002
30 0.0005 -0.0001 0.0009 0.0007 0.0013 -0.0009 -0.0001 0.0001
31 -0.0001 -0.0000 0.0004 0.0011 0.0008 0.0005 -0.0005 0.0000
32 -0.0004 -0.0001 -0.0008 -0.0004 0.0001 -0.0007 0.0001 -0.0000
33 0.0008 -0.0001 0.0010 0.0004 -0.0005 -0.0010 -0.0010 0.0002
34 -0.0001 -0.0000 -0.0005 -0.0024 0.0004 0.0007 0.0008 -0.0002
35 -0.0004 -0.0001 -0.0007 -0.0008 0.0000 0.0005 0.0003 -0.0000
36 0.0002 0.0001 0.0004 0.0003 -0.0005 -0.0001 0.0001 0.0001
37 0.0014 -0.0019 -0.0021 -0.0376 0.0056 0.0151 0.0066 0.0007
38 0.0010 -0.0041 -0.0018 -0.0042 -0.0006 0.0011 0.0016 0.0079
39 0.0016 -0.0000 -0.0021 0.0300 -0.0021 0.0119 0.0044 -0.0006
40 -0.0021 -0.0008 -0.0002 -0.0030 -0.0026 -0.0017 -0.0002 0.0007
41 -0.0003 0.0002 0.0007 0.0036 0.0004 -0.0024 -0.0010 -0.0006
42 -0.0006 -0.0000 0.0023 0.0052 -0.0005 -0.0060 -0.0020 0.0006
43 0.0004 0.0014 -0.0003 -0.0047 0.0013 -0.0044 -0.0023 -0.0019
44 -0.0008 -0.0006 0.0009 0.0037 0.0016 0.0021 -0.0008 -0.0001
45 -0.0004 -0.0011 0.0006 -0.0015 0.0009 0.0009 0.0002 0.0012
46 -0.0005 -0.0000 -0.0007 -0.0028 -0.0004 0.0020 -0.0004 0.0005
47 0.0002 -0.0004 0.0000 0.0002 -0.0012 0.0001 -0.0000 0.0080
48 -0.0004 0.0002 -0.0010 0.0008 0.0001 0.0012 0.0076 -0.0011
49 0.0001 0.0000 0.0001 -0.0003 0.0005 -0.0004 0.0003 -0.0009
50 -0.0000 0.0000 0.0001 -0.0003 -0.0001 0.0002 0.0004 -0.0005
51 0.0001 0.0000 0.0003 -0.0019 -0.0000 -0.0001 -0.0002 -0.0004
52 -0.0002 0.0002 -0.0007 -0.0005 0.0002 0.0002 0.0020 -0.0003
53 -0.0001 -0.0000 -0.0001 -0.0004 -0.0000 0.0001 0.0012 -0.0003
54 0.0001 -0.0001 0.0003 0.0010 -0.0004 -0.0021 -0.0008 0.0023
55 -0.0009 -0.0003 -0.0001 -0.0181 0.0002 0.0330 -0.1068 0.0010
56 0.0004 -0.0044 0.0012 -0.0001 -0.0012 -0.0012 0.0021 -0.0817
57 -0.0040 0.0001 -0.0012 0.0256 -0.0011 -0.0004 0.0019 0.0003
58 0.0028 -0.0001 0.0061 -0.0065 0.0002 0.0037 0.0196 0.0002
59 -0.0003 -0.0001 -0.0007 0.0003 0.0011 -0.0001 -0.0008 0.0199
60 0.0025 -0.0001 -0.0019 -0.0055 0.0005 -0.0001 -0.0165 0.0024
61 0.0018 0.0001 -0.0006 0.0019 -0.0001 0.0062 -0.0575 0.0028
62 -0.0003 0.0007 -0.0006 0.0008 0.0024 -0.0003 0.0027 0.0199
63 0.0007 -0.0000 -0.0001 -0.0011 0.0002 -0.0052 0.0379 -0.0014
9 10 11 12 13 14 15 16
1 -0.0267 -0.0046 0.0005 0.0011 0.0008 0.0000 -0.0011 -0.0006
2 0.0013 0.0005 0.0051 0.0001 -0.0001 0.0002 0.0000 -0.0001
3 0.0059 0.0028 0.0002 0.0008 0.0017 -0.0001 0.0011 0.0009
4 0.0050 -0.0290 0.0017 -0.0739 -0.0040 0.0002 -0.0010 -0.0504
5 0.0001 0.0024 0.0069 0.0035 0.0009 0.0051 0.0003 0.0019
6 -0.1238 -0.0306 0.0011 0.0287 0.0008 0.0001 -0.0054 0.0252
7 0.0922 -0.1885 0.0082 -0.0685 -0.0099 0.0007 -0.0267 0.0569
8 -0.0123 0.0070 -0.0620 0.0078 0.0009 0.0058 0.0016 -0.0012
9 0.6085 -0.1281 0.0107 -0.2719 -0.0024 -0.0002 0.0066 0.0302
10 -0.1281 0.7617 -0.0337 0.0106 -0.3466 0.0170 -0.0118 -0.1921
11 0.0107 -0.0337 0.1402 -0.0087 0.0172 -0.0411 -0.0003 0.0087
12 -0.2719 0.0106 -0.0087 0.6822 -0.0110 0.0008 -0.0597 0.0678
13 -0.0024 -0.3466 0.0172 -0.0110 0.3698 -0.0197 0.0117 -0.0097
14 -0.0002 0.0170 -0.0411 0.0008 -0.0197 0.0279 0.0002 -0.0004
15 0.0066 -0.0118 -0.0003 -0.0597 0.0117 0.0002 0.0552 0.0254
16 0.0302 -0.1921 0.0087 0.0678 -0.0097 -0.0004 0.0254 0.6404
17 -0.0012 0.0078 -0.0614 0.0028 0.0005 0.0061 -0.0014 -0.0406
18 -0.0632 0.1296 -0.0010 -0.2554 0.0002 -0.0015 0.0051 -0.0779
19 -0.0320 -0.0270 -0.0004 0.0702 0.0007 0.0004 0.0020 -0.2796
20 0.0023 0.0009 0.0058 -0.0030 0.0007 0.0055 -0.0000 0.0051
21 -0.0141 0.0278 -0.0022 0.0356 0.0017 0.0003 -0.0044 0.0365
22 0.0250 -0.0020 -0.0006 0.0044 0.0007 -0.0000 0.0001 -0.0259
23 0.0012 -0.0001 -0.0017 -0.0027 -0.0003 -0.0005 -0.0000 0.0021
24 0.0296 0.0010 0.0008 -0.0656 0.0001 0.0000 -0.0011 -0.0753
25 0.0004 -0.0033 0.0010 -0.0003 -0.0001 0.0001 0.0008 -0.0225
26 -0.0017 0.0004 0.0057 0.0002 -0.0007 -0.0000 0.0000 0.0019
27 -0.0012 -0.0041 0.0010 -0.0018 -0.0013 -0.0001 0.0008 0.0180
28 0.0002 -0.0006 -0.0010 -0.0001 0.0005 0.0000 0.0001 -0.0009
29 0.0023 -0.0005 -0.0003 -0.0027 -0.0014 0.0001 0.0001 0.0009
30 0.0007 0.0001 0.0009 -0.0017 -0.0006 0.0000 0.0000 0.0003
31 0.0007 -0.0004 0.0003 -0.0003 0.0004 -0.0001 0.0000 0.0006
32 -0.0005 -0.0001 -0.0000 0.0011 0.0009 -0.0001 0.0000 -0.0008
33 0.0012 -0.0001 -0.0004 -0.0025 -0.0007 0.0001 0.0001 -0.0005
34 -0.0017 -0.0001 0.0000 0.0011 0.0013 0.0000 0.0001 -0.0012
35 -0.0001 0.0007 0.0001 -0.0001 0.0008 -0.0001 -0.0000 -0.0012
36 -0.0002 0.0011 -0.0010 0.0003 -0.0001 0.0000 -0.0003 0.0010
37 0.0038 0.0014 -0.0001 -0.0015 -0.0006 -0.0001 0.0000 0.0035
38 -0.0005 -0.0004 -0.0012 -0.0002 0.0000 -0.0004 -0.0001 -0.0019
39 -0.0064 -0.0001 0.0005 -0.0031 -0.0002 0.0001 -0.0001 -0.0034
40 -0.0001 -0.0011 -0.0000 -0.0017 0.0003 -0.0000 -0.0000 -0.0019
41 -0.0000 0.0000 -0.0001 0.0004 -0.0001 0.0000 0.0000 0.0006
42 0.0015 0.0001 -0.0005 0.0009 0.0001 -0.0000 0.0001 0.0003
43 0.0006 -0.0011 0.0003 0.0020 0.0004 -0.0000 -0.0000 0.0002
44 -0.0009 0.0002 -0.0001 0.0002 0.0001 -0.0000 0.0001 0.0013
45 0.0013 0.0003 -0.0003 0.0002 0.0000 -0.0002 0.0001 0.0008
46 0.0080 0.0201 -0.0022 0.0018 -0.0019 0.0006 0.0029 -0.1116
47 -0.0021 0.0001 -0.0006 0.0061 0.0013 -0.0042 -0.0021 -0.0096
48 0.0008 -0.0140 -0.0028 -0.0451 -0.0010 0.0016 0.0009 -0.0005
49 -0.0024 -0.0037 0.0017 0.0055 0.0012 0.0004 -0.0022 -0.0343
50 0.0010 0.0009 0.0003 -0.0045 -0.0005 0.0001 0.0008 0.0270
51 0.0014 -0.0013 0.0025 -0.0050 -0.0021 0.0009 -0.0008 -0.0367
52 -0.0014 -0.0041 -0.0006 0.0013 0.0000 0.0003 -0.0005 0.0224
53 0.0005 -0.0029 0.0020 -0.0021 -0.0005 -0.0006 0.0011 0.0052
54 -0.0020 -0.0054 -0.0002 -0.0015 -0.0004 -0.0018 0.0007 0.0038
55 0.0019 0.0192 -0.0009 0.0065 -0.0027 0.0000 -0.0031 0.0024
56 -0.0000 -0.0028 -0.0011 -0.0002 0.0024 -0.0045 -0.0002 0.0001
57 -0.1087 0.0143 -0.0000 -0.0380 0.0005 0.0000 0.0006 -0.0079
58 -0.0018 -0.0032 0.0001 -0.0030 0.0015 -0.0001 0.0014 0.0014
59 0.0028 0.0008 0.0025 0.0006 -0.0011 0.0007 0.0001 -0.0001
60 -0.0686 0.0078 -0.0002 -0.0019 0.0002 -0.0001 0.0014 0.0003
61 0.0216 -0.0022 0.0001 -0.0089 0.0007 -0.0001 0.0027 -0.0012
62 -0.0016 0.0009 0.0010 0.0004 -0.0017 -0.0001 -0.0000 -0.0000
63 0.0071 0.0021 0.0001 -0.0071 0.0036 -0.0002 -0.0014 0.0007
17 18 19 20 21 22 23 24
1 -0.0000 0.0007 -0.0019 0.0002 0.0032 0.0126 -0.0001 0.0143
2 -0.0005 -0.0000 -0.0000 0.0055 -0.0001 0.0016 0.0060 -0.0003
3 -0.0003 0.0003 0.0031 -0.0002 -0.0019 -0.0106 0.0009 -0.0171
4 0.0039 0.0291 0.0624 -0.0030 0.0258 -0.1641 0.0002 0.0534
5 -0.0019 -0.0006 -0.0012 0.0058 0.0002 -0.0007 -0.0607 -0.0020
6 -0.0020 -0.0170 -0.0169 0.0018 -0.0537 0.1150 -0.0046 -0.2842
7 -0.0049 -0.0217 -0.0463 0.0014 -0.0320 -0.0358 0.0027 0.0764
8 0.0037 -0.0002 0.0023 -0.0028 0.0015 0.0025 0.0034 -0.0058
9 -0.0012 -0.0632 -0.0320 0.0023 -0.0141 0.0250 0.0012 0.0296
10 0.0078 0.1296 -0.0270 0.0009 0.0278 -0.0020 -0.0001 0.0010
11 -0.0614 -0.0010 -0.0004 0.0058 -0.0022 -0.0006 -0.0017 0.0008
12 0.0028 -0.2554 0.0702 -0.0030 0.0356 0.0044 -0.0027 -0.0656
13 0.0005 0.0002 0.0007 0.0007 0.0017 0.0007 -0.0003 0.0001
14 0.0061 -0.0015 0.0004 0.0055 0.0003 -0.0000 -0.0005 0.0000
15 -0.0014 0.0051 0.0020 -0.0000 -0.0044 0.0001 -0.0000 -0.0011
16 -0.0406 -0.0779 -0.2796 0.0051 0.0365 -0.0259 0.0021 -0.0753
17 0.1583 0.0114 0.0076 -0.0645 -0.0057 -0.0000 0.0037 0.0040
18 0.0114 0.5891 -0.0152 -0.0012 -0.1238 -0.0305 0.0030 0.0271
19 0.0076 -0.0152 0.6132 -0.0136 -0.0057 -0.1453 0.0082 -0.0300
20 -0.0645 -0.0012 -0.0136 0.1803 -0.0131 0.0080 -0.0648 0.0058
21 -0.0057 -0.1238 -0.0057 -0.0131 0.6185 -0.0822 0.0045 -0.2574
22 -0.0000 -0.0305 -0.1453 0.0080 -0.0822 0.5361 -0.0192 -0.0246
23 0.0037 0.0030 0.0082 -0.0648 0.0045 -0.0192 0.1566 0.0184
24 0.0040 0.0271 -0.0300 0.0058 -0.2574 -0.0246 0.0184 0.6954
25 0.0018 0.0284 -0.1180 -0.0012 0.0449 0.0190 -0.0032 -0.0011
26 0.0067 -0.0004 -0.0089 -0.0721 0.0158 -0.0018 0.0071 0.0003
27 0.0019 0.0056 0.0445 0.0033 -0.1620 0.0082 0.0007 -0.0344
28 -0.0013 0.0011 -0.0052 0.0161 0.0065 -0.0003 0.0003 -0.0006
29 -0.0000 -0.0011 0.0025 0.0049 -0.0035 0.0006 -0.0001 -0.0012
30 0.0004 -0.0008 0.0059 -0.0255 -0.0131 0.0009 0.0014 -0.0015
31 -0.0010 -0.0007 0.0115 -0.0115 0.0130 -0.0022 0.0008 0.0021
32 0.0004 0.0004 0.0005 -0.0014 -0.0028 0.0002 0.0004 0.0014
33 -0.0010 -0.0006 -0.0133 0.0131 -0.0247 0.0036 0.0008 -0.0035
34 -0.0011 0.0030 -0.0180 -0.0054 0.0010 -0.0007 0.0015 0.0004
35 0.0005 0.0005 0.0023 -0.0017 -0.0021 0.0001 0.0002 0.0008
36 -0.0002 -0.0047 0.0284 0.0138 0.0044 -0.0001 0.0003 0.0008
37 0.0011 -0.0018 -0.0167 -0.0021 -0.0196 -0.1149 -0.0010 0.0022
38 0.0072 0.0006 0.0020 -0.0013 0.0031 0.0024 -0.0746 0.0121
39 -0.0010 -0.0057 -0.0321 0.0009 0.0085 -0.0028 0.0085 -0.1086
40 0.0012 -0.0013 -0.0064 -0.0013 0.0052 -0.0306 -0.0241 -0.0432
41 -0.0008 -0.0011 -0.0020 0.0016 0.0013 -0.0163 0.0103 -0.0165
42 0.0011 0.0000 -0.0002 0.0001 0.0015 -0.0285 -0.0168 -0.0044
43 -0.0006 -0.0004 -0.0010 0.0016 0.0030 -0.0332 0.0329 0.0333
44 -0.0005 -0.0002 -0.0028 0.0003 -0.0025 0.0216 0.0034 -0.0184
45 0.0013 0.0006 0.0016 -0.0006 -0.0069 0.0219 -0.0154 0.0086
46 -0.0042 -0.0053 -0.0171 0.0027 -0.0317 -0.0058 0.0013 0.0016
47 -0.0738 0.0055 -0.0019 -0.0013 0.0013 0.0012 0.0071 0.0020
48 0.0065 -0.1131 -0.0185 0.0032 0.0094 0.0027 -0.0015 0.0041
49 0.0301 -0.0223 0.0018 0.0007 -0.0040 -0.0010 -0.0015 -0.0005
50 0.0054 0.0091 -0.0004 0.0014 0.0030 0.0008 -0.0007 -0.0010
51 0.0170 0.0043 0.0016 0.0014 -0.0066 -0.0018 -0.0005 -0.0011
52 -0.0020 -0.0054 -0.0004 -0.0002 0.0024 0.0010 -0.0010 0.0023
53 0.0059 -0.0248 0.0035 0.0000 0.0013 -0.0005 -0.0004 -0.0014
54 -0.0343 -0.0493 0.0043 -0.0018 -0.0037 -0.0009 0.0012 -0.0001
55 0.0005 -0.0094 -0.0048 -0.0001 -0.0004 -0.0059 0.0004 -0.0038
56 0.0076 0.0013 -0.0003 -0.0017 -0.0010 0.0012 0.0077 -0.0001
57 0.0006 0.0005 -0.0002 0.0003 -0.0045 -0.0052 0.0001 0.0089
58 -0.0003 0.0019 -0.0008 0.0001 0.0009 0.0030 -0.0001 -0.0027
59 -0.0010 -0.0005 0.0004 0.0001 0.0003 -0.0002 -0.0004 0.0006
60 0.0002 -0.0028 -0.0016 -0.0001 -0.0003 0.0013 0.0001 -0.0023
61 -0.0001 0.0029 0.0002 0.0001 -0.0012 -0.0014 -0.0002 0.0011
62 -0.0004 -0.0005 0.0002 0.0001 0.0007 -0.0005 -0.0010 0.0001
63 0.0000 0.0020 0.0015 -0.0002 0.0006 0.0023 -0.0000 -0.0012
25 26 27 28 29 30 31 32
1 0.0004 0.0003 0.0005 0.0000 0.0005 0.0005 -0.0001 -0.0004
2 0.0002 -0.0001 -0.0002 -0.0000 0.0000 -0.0001 -0.0000 -0.0001
3 -0.0017 0.0008 0.0003 -0.0000 0.0013 0.0009 0.0004 -0.0008
4 -0.0043 0.0003 -0.0003 -0.0011 0.0027 0.0007 0.0011 -0.0004
5 -0.0004 0.0058 -0.0001 -0.0003 -0.0005 0.0013 0.0008 0.0001
6 -0.0036 0.0003 -0.0011 0.0005 -0.0008 -0.0009 0.0005 -0.0007
7 -0.0002 0.0011 0.0008 0.0004 -0.0015 -0.0001 -0.0005 0.0001
8 -0.0001 -0.0004 0.0001 -0.0000 0.0002 0.0001 0.0000 -0.0000
9 0.0004 -0.0017 -0.0012 0.0002 0.0023 0.0007 0.0007 -0.0005
10 -0.0033 0.0004 -0.0041 -0.0006 -0.0005 0.0001 -0.0004 -0.0001
11 0.0010 0.0057 0.0010 -0.0010 -0.0003 0.0009 0.0003 -0.0000
12 -0.0003 0.0002 -0.0018 -0.0001 -0.0027 -0.0017 -0.0003 0.0011
13 -0.0001 -0.0007 -0.0013 0.0005 -0.0014 -0.0006 0.0004 0.0009
14 0.0001 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 -0.0001
15 0.0008 0.0000 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000
16 -0.0225 0.0019 0.0180 -0.0009 0.0009 0.0003 0.0006 -0.0008
17 0.0018 0.0067 0.0019 -0.0013 -0.0000 0.0004 -0.0010 0.0004
18 0.0284 -0.0004 0.0056 0.0011 -0.0011 -0.0008 -0.0007 0.0004
19 -0.1180 -0.0089 0.0445 -0.0052 0.0025 0.0059 0.0115 0.0005
20 -0.0012 -0.0721 0.0033 0.0161 0.0049 -0.0255 -0.0115 -0.0014
21 0.0449 0.0158 -0.1620 0.0065 -0.0035 -0.0131 0.0130 -0.0028
22 0.0190 -0.0018 0.0082 -0.0003 0.0006 0.0009 -0.0022 0.0002
23 -0.0032 0.0071 0.0007 0.0003 -0.0001 0.0014 0.0008 0.0004
24 -0.0011 0.0003 -0.0344 -0.0006 -0.0012 -0.0015 0.0021 0.0014
25 0.5643 0.0022 0.0582 -0.0491 0.0398 0.0169 -0.1199 0.0678
26 0.0022 0.5461 -0.0081 0.0421 -0.2720 -0.0868 0.0714 -0.1153
27 0.0582 -0.0081 0.5047 0.0170 -0.0831 -0.0747 -0.0959 0.0992
28 -0.0491 0.0421 0.0170 0.0535 -0.0456 -0.0209 -0.0035 0.0153
29 0.0398 -0.2720 -0.0831 -0.0456 0.2965 0.0944 0.0019 -0.0156
30 0.0169 -0.0868 -0.0747 -0.0209 0.0944 0.0844 -0.0043 0.0209
31 -0.1199 0.0714 -0.0959 -0.0035 0.0019 -0.0043 0.1314 -0.0772
32 0.0678 -0.1153 0.0992 0.0153 -0.0156 0.0209 -0.0772 0.1212
33 -0.0945 0.0982 -0.1778 0.0054 -0.0039 0.0091 0.1020 -0.1065
34 -0.2588 -0.1077 -0.0397 0.0053 0.0011 -0.0002 -0.0122 -0.0055
35 -0.1068 -0.0972 -0.0160 -0.0266 -0.0134 -0.0049 0.0149 0.0085
36 -0.0414 -0.0195 -0.0573 -0.0109 -0.0034 -0.0018 -0.0176 -0.0118
37 -0.0024 0.0025 0.0018 0.0006 0.0002 0.0017 -0.0016 -0.0001
38 0.0017 -0.0071 0.0002 -0.0005 -0.0001 -0.0025 0.0013 0.0002
39 0.0009 -0.0014 0.0009 -0.0009 0.0001 -0.0017 0.0013 0.0000
40 0.0003 -0.0008 -0.0002 0.0001 0.0002 -0.0003 0.0002 -0.0001
41 0.0001 0.0016 -0.0004 0.0004 0.0002 0.0008 -0.0008 -0.0001
42 -0.0002 -0.0002 -0.0004 0.0005 0.0002 0.0006 -0.0004 0.0001
43 -0.0016 -0.0000 -0.0023 -0.0004 0.0001 -0.0006 0.0005 0.0004
44 0.0002 -0.0007 0.0014 -0.0002 0.0002 0.0009 0.0001 0.0004
45 -0.0040 0.0039 -0.0046 0.0006 0.0009 0.0011 -0.0023 -0.0000
46 0.0012 -0.0005 -0.0012 -0.0007 -0.0000 -0.0001 -0.0030 -0.0013
47 -0.0015 -0.0068 -0.0016 0.0024 -0.0003 -0.0007 -0.0006 0.0028
48 -0.0002 -0.0031 -0.0031 0.0026 -0.0004 -0.0002 0.0037 0.0031
49 -0.0003 0.0007 0.0002 0.0005 -0.0003 0.0003 0.0001 0.0006
50 0.0004 0.0016 -0.0002 -0.0009 0.0003 -0.0001 0.0003 -0.0014
51 0.0002 0.0006 0.0003 -0.0006 0.0000 0.0001 -0.0005 -0.0004
52 -0.0061 -0.0036 -0.0022 0.0008 -0.0018 -0.0002 -0.0025 0.0014
53 -0.0009 -0.0005 0.0005 -0.0007 0.0003 0.0006 -0.0016 -0.0007
54 0.0002 0.0017 0.0006 -0.0012 0.0005 -0.0001 -0.0012 -0.0024
55 0.0002 -0.0008 -0.0008 0.0002 0.0005 -0.0000 0.0003 0.0001
56 -0.0003 -0.0005 0.0003 0.0003 -0.0011 -0.0005 -0.0003 0.0003
57 -0.0008 0.0013 0.0011 -0.0000 -0.0008 0.0002 -0.0005 -0.0002
58 0.0001 -0.0000 0.0003 -0.0001 0.0005 0.0002 0.0001 -0.0002
59 0.0003 -0.0002 -0.0004 -0.0001 0.0006 0.0002 0.0001 -0.0001
60 0.0005 -0.0006 -0.0005 0.0000 0.0003 -0.0001 0.0001 0.0000
61 -0.0001 0.0005 0.0008 -0.0000 -0.0002 0.0000 -0.0002 -0.0001
62 0.0002 -0.0002 -0.0003 -0.0001 0.0008 0.0002 0.0002 -0.0002
63 0.0002 -0.0001 0.0001 0.0000 0.0001 -0.0000 0.0001 -0.0000
33 34 35 36 37 38 39 40
1 0.0008 -0.0001 -0.0004 0.0002 0.0014 0.0010 0.0016 -0.0021
2 -0.0001 -0.0000 -0.0001 0.0001 -0.0019 -0.0041 -0.0000 -0.0008
3 0.0010 -0.0005 -0.0007 0.0004 -0.0021 -0.0018 -0.0021 -0.0002
4 0.0004 -0.0024 -0.0008 0.0003 -0.0376 -0.0042 0.0300 -0.0030
5 -0.0005 0.0004 0.0000 -0.0005 0.0056 -0.0006 -0.0021 -0.0026
6 -0.0010 0.0007 0.0005 -0.0001 0.0151 0.0011 0.0119 -0.0017
7 -0.0010 0.0008 0.0003 0.0001 0.0066 0.0016 0.0044 -0.0002
8 0.0002 -0.0002 -0.0000 0.0001 0.0007 0.0079 -0.0006 0.0007
9 0.0012 -0.0017 -0.0001 -0.0002 0.0038 -0.0005 -0.0064 -0.0001
10 -0.0001 -0.0001 0.0007 0.0011 0.0014 -0.0004 -0.0001 -0.0011
11 -0.0004 0.0000 0.0001 -0.0010 -0.0001 -0.0012 0.0005 -0.0000
12 -0.0025 0.0011 -0.0001 0.0003 -0.0015 -0.0002 -0.0031 -0.0017
13 -0.0007 0.0013 0.0008 -0.0001 -0.0006 0.0000 -0.0002 0.0003
14 0.0001 0.0000 -0.0001 0.0000 -0.0001 -0.0004 0.0001 -0.0000
15 0.0001 0.0001 -0.0000 -0.0003 0.0000 -0.0001 -0.0001 -0.0000
16 -0.0005 -0.0012 -0.0012 0.0010 0.0035 -0.0019 -0.0034 -0.0019
17 -0.0010 -0.0011 0.0005 -0.0002 0.0011 0.0072 -0.0010 0.0012
18 -0.0006 0.0030 0.0005 -0.0047 -0.0018 0.0006 -0.0057 -0.0013
19 -0.0133 -0.0180 0.0023 0.0284 -0.0167 0.0020 -0.0321 -0.0064
20 0.0131 -0.0054 -0.0017 0.0138 -0.0021 -0.0013 0.0009 -0.0013
21 -0.0247 0.0010 -0.0021 0.0044 -0.0196 0.0031 0.0085 0.0052
22 0.0036 -0.0007 0.0001 -0.0001 -0.1149 0.0024 -0.0028 -0.0306
23 0.0008 0.0015 0.0002 0.0003 -0.0010 -0.0746 0.0085 -0.0241
24 -0.0035 0.0004 0.0008 0.0008 0.0022 0.0121 -0.1086 -0.0432
25 -0.0945 -0.2588 -0.1068 -0.0414 -0.0024 0.0017 0.0009 0.0003
26 0.0982 -0.1077 -0.0972 -0.0195 0.0025 -0.0071 -0.0014 -0.0008
27 -0.1778 -0.0397 -0.0160 -0.0573 0.0018 0.0002 0.0009 -0.0002
28 0.0054 0.0053 -0.0266 -0.0109 0.0006 -0.0005 -0.0009 0.0001
29 -0.0039 0.0011 -0.0134 -0.0034 0.0002 -0.0001 0.0001 0.0002
30 0.0091 -0.0002 -0.0049 -0.0018 0.0017 -0.0025 -0.0017 -0.0003
31 0.1020 -0.0122 0.0149 -0.0176 -0.0016 0.0013 0.0013 0.0002
32 -0.1065 -0.0055 0.0085 -0.0118 -0.0001 0.0002 0.0000 -0.0001
33 0.1978 -0.0027 0.0004 -0.0020 0.0005 0.0003 0.0003 -0.0000
34 -0.0027 0.2840 0.1162 0.0419 0.0012 0.0008 -0.0013 -0.0002
35 0.0004 0.1162 0.1014 0.0209 -0.0021 0.0028 0.0029 0.0000
36 -0.0020 0.0419 0.0209 0.0651 0.0015 0.0005 -0.0040 -0.0003
37 0.0005 0.0012 -0.0021 0.0015 0.6318 -0.0456 0.0142 -0.2236
38 0.0003 0.0008 0.0028 0.0005 -0.0456 0.4957 0.3176 -0.0943
39 0.0003 -0.0013 0.0029 -0.0040 0.0142 0.3176 0.6632 -0.1411
40 -0.0000 -0.0002 0.0000 -0.0003 -0.2236 -0.0943 -0.1411 0.2183
41 -0.0000 -0.0006 -0.0013 -0.0002 -0.0922 -0.1957 -0.1644 0.1138
42 0.0001 0.0001 -0.0008 0.0002 -0.1377 -0.1670 -0.3083 0.1686
43 -0.0003 -0.0003 0.0019 -0.0017 -0.2474 0.1343 0.1281 0.0501
44 0.0001 0.0011 -0.0009 0.0014 0.1338 -0.2314 -0.1629 0.0083
45 0.0002 -0.0018 -0.0016 -0.0005 0.1213 -0.1638 -0.2471 0.0159
46 0.0007 0.0006 -0.0001 0.0001 -0.0001 -0.0015 -0.0038 0.0005
47 -0.0004 -0.0008 0.0004 -0.0010 -0.0008 0.0037 0.0031 -0.0001
48 0.0001 -0.0006 0.0002 -0.0020 -0.0039 0.0020 0.0033 0.0017
49 0.0000 -0.0001 -0.0001 -0.0002 0.0007 0.0015 0.0019 -0.0013
50 0.0004 0.0003 -0.0001 0.0007 0.0000 -0.0012 -0.0008 0.0005
51 0.0000 0.0001 0.0000 0.0005 0.0017 -0.0003 -0.0003 -0.0011
52 -0.0019 -0.0002 0.0003 -0.0016 -0.0001 0.0033 0.0045 -0.0012
53 -0.0003 -0.0000 0.0004 0.0001 0.0004 -0.0013 -0.0016 0.0001
54 0.0009 0.0002 -0.0005 0.0015 0.0019 -0.0026 -0.0034 -0.0003
55 0.0002 -0.0002 0.0001 -0.0002 -0.0011 0.0020 0.0041 -0.0000
56 -0.0005 0.0007 0.0003 0.0001 -0.0009 0.0071 0.0077 -0.0016
57 -0.0002 0.0004 -0.0002 0.0004 0.0041 0.0013 0.0041 -0.0025
58 0.0005 -0.0003 -0.0001 -0.0001 -0.0001 -0.0038 -0.0053 0.0017
59 0.0002 -0.0003 -0.0001 0.0000 0.0006 -0.0040 -0.0054 0.0013
60 0.0001 -0.0000 0.0001 -0.0002 -0.0019 -0.0021 -0.0034 0.0020
61 0.0001 0.0001 -0.0001 -0.0000 0.0010 -0.0018 -0.0013 0.0002
62 0.0004 -0.0004 -0.0002 -0.0000 0.0004 -0.0029 -0.0030 0.0005
63 0.0001 -0.0000 -0.0000 -0.0001 -0.0017 0.0002 -0.0008 0.0007
41 42 43 44 45 46 47 48
1 -0.0003 -0.0006 0.0004 -0.0008 -0.0004 -0.0005 0.0002 -0.0004
2 0.0002 -0.0000 0.0014 -0.0006 -0.0011 -0.0000 -0.0004 0.0002
3 0.0007 0.0023 -0.0003 0.0009 0.0006 -0.0007 0.0000 -0.0010
4 0.0036 0.0052 -0.0047 0.0037 -0.0015 -0.0028 0.0002 0.0008
5 0.0004 -0.0005 0.0013 0.0016 0.0009 -0.0004 -0.0012 0.0001
6 -0.0024 -0.0060 -0.0044 0.0021 0.0009 0.0020 0.0001 0.0012
7 -0.0010 -0.0020 -0.0023 -0.0008 0.0002 -0.0004 -0.0000 0.0076
8 -0.0006 0.0006 -0.0019 -0.0001 0.0012 0.0005 0.0080 -0.0011
9 -0.0000 0.0015 0.0006 -0.0009 0.0013 0.0080 -0.0021 0.0008
10 0.0000 0.0001 -0.0011 0.0002 0.0003 0.0201 0.0001 -0.0140
11 -0.0001 -0.0005 0.0003 -0.0001 -0.0003 -0.0022 -0.0006 -0.0028
12 0.0004 0.0009 0.0020 0.0002 0.0002 0.0018 0.0061 -0.0451
13 -0.0001 0.0001 0.0004 0.0001 0.0000 -0.0019 0.0013 -0.0010
14 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0006 -0.0042 0.0016
15 0.0000 0.0001 -0.0000 0.0001 0.0001 0.0029 -0.0021 0.0009
16 0.0006 0.0003 0.0002 0.0013 0.0008 -0.1116 -0.0096 -0.0005
17 -0.0008 0.0011 -0.0006 -0.0005 0.0013 -0.0042 -0.0738 0.0065
18 -0.0011 0.0000 -0.0004 -0.0002 0.0006 -0.0053 0.0055 -0.1131
19 -0.0020 -0.0002 -0.0010 -0.0028 0.0016 -0.0171 -0.0019 -0.0185
20 0.0016 0.0001 0.0016 0.0003 -0.0006 0.0027 -0.0013 0.0032
21 0.0013 0.0015 0.0030 -0.0025 -0.0069 -0.0317 0.0013 0.0094
22 -0.0163 -0.0285 -0.0332 0.0216 0.0219 -0.0058 0.0012 0.0027
23 0.0103 -0.0168 0.0329 0.0034 -0.0154 0.0013 0.0071 -0.0015
24 -0.0165 -0.0044 0.0333 -0.0184 0.0086 0.0016 0.0020 0.0041
25 0.0001 -0.0002 -0.0016 0.0002 -0.0040 0.0012 -0.0015 -0.0002
26 0.0016 -0.0002 -0.0000 -0.0007 0.0039 -0.0005 -0.0068 -0.0031
27 -0.0004 -0.0004 -0.0023 0.0014 -0.0046 -0.0012 -0.0016 -0.0031
28 0.0004 0.0005 -0.0004 -0.0002 0.0006 -0.0007 0.0024 0.0026
29 0.0002 0.0002 0.0001 0.0002 0.0009 -0.0000 -0.0003 -0.0004
30 0.0008 0.0006 -0.0006 0.0009 0.0011 -0.0001 -0.0007 -0.0002
31 -0.0008 -0.0004 0.0005 0.0001 -0.0023 -0.0030 -0.0006 0.0037
32 -0.0001 0.0001 0.0004 0.0004 -0.0000 -0.0013 0.0028 0.0031
33 -0.0000 0.0001 -0.0003 0.0001 0.0002 0.0007 -0.0004 0.0001
34 -0.0006 0.0001 -0.0003 0.0011 -0.0018 0.0006 -0.0008 -0.0006
35 -0.0013 -0.0008 0.0019 -0.0009 -0.0016 -0.0001 0.0004 0.0002
36 -0.0002 0.0002 -0.0017 0.0014 -0.0005 0.0001 -0.0010 -0.0020
37 -0.0922 -0.1377 -0.2474 0.1338 0.1213 -0.0001 -0.0008 -0.0039
38 -0.1957 -0.1670 0.1343 -0.2314 -0.1638 -0.0015 0.0037 0.0020
39 -0.1644 -0.3083 0.1281 -0.1629 -0.2471 -0.0038 0.0031 0.0033
40 0.1138 0.1686 0.0501 0.0083 0.0159 0.0005 -0.0001 0.0017
41 0.2204 0.2552 -0.0043 -0.0359 -0.0740 0.0004 -0.0012 -0.0005
42 0.2552 0.3698 -0.0032 -0.0712 -0.0577 0.0009 -0.0012 -0.0007
43 -0.0043 -0.0032 0.2415 -0.1669 -0.1529 -0.0005 0.0013 0.0022
44 -0.0359 -0.0712 -0.1669 0.2646 0.2490 0.0009 -0.0015 -0.0010
45 -0.0740 -0.0577 -0.1529 0.2490 0.3039 0.0016 -0.0020 -0.0019
46 0.0004 0.0009 -0.0005 0.0009 0.0016 0.6312 -0.2749 -0.0024
47 -0.0012 -0.0012 0.0013 -0.0015 -0.0020 -0.2749 0.5190 0.1766
48 -0.0005 -0.0007 0.0022 -0.0010 -0.0019 -0.0024 0.1766 0.6429
49 -0.0008 -0.0013 0.0005 -0.0008 -0.0011 -0.3729 0.2063 -0.0381
50 0.0006 0.0006 -0.0004 0.0005 0.0007 0.2033 -0.2255 0.0086
51 -0.0001 -0.0003 -0.0004 0.0000 0.0002 -0.0427 0.0098 -0.1285
52 -0.0012 -0.0019 0.0015 -0.0018 -0.0024 -0.1392 0.0766 0.0560
53 0.0004 0.0006 -0.0007 0.0008 0.0010 0.0764 -0.2261 -0.1917
54 0.0008 0.0010 -0.0020 0.0015 0.0022 0.0681 -0.1926 -0.3628
55 -0.0008 -0.0019 0.0005 -0.0007 -0.0009 0.0062 -0.0025 0.0003
56 -0.0019 -0.0029 0.0029 -0.0036 -0.0037 -0.0082 0.0088 0.0047
57 -0.0008 -0.0023 -0.0018 -0.0004 -0.0009 0.0004 -0.0010 -0.0034
58 0.0018 0.0032 -0.0014 0.0017 0.0017 -0.0025 0.0015 0.0002
59 0.0014 0.0023 -0.0021 0.0023 0.0025 0.0033 -0.0036 -0.0019
60 0.0013 0.0025 0.0003 0.0007 0.0008 -0.0002 0.0019 0.0020
61 0.0007 0.0012 -0.0015 0.0011 0.0008 -0.0037 0.0023 0.0002
62 0.0006 0.0010 -0.0013 0.0016 0.0016 0.0058 -0.0054 -0.0034
63 0.0000 0.0004 0.0010 -0.0002 -0.0001 0.0005 0.0000 0.0010
49 50 51 52 53 54 55 56
1 0.0001 -0.0000 0.0001 -0.0002 -0.0001 0.0001 -0.0009 0.0004
2 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0001 -0.0003 -0.0044
3 0.0001 0.0001 0.0003 -0.0007 -0.0001 0.0003 -0.0001 0.0012
4 -0.0003 -0.0003 -0.0019 -0.0005 -0.0004 0.0010 -0.0181 -0.0001
5 0.0005 -0.0001 -0.0000 0.0002 -0.0000 -0.0004 0.0002 -0.0012
6 -0.0004 0.0002 -0.0001 0.0002 0.0001 -0.0021 0.0330 -0.0012
7 0.0003 0.0004 -0.0002 0.0020 0.0012 -0.0008 -0.1068 0.0021
8 -0.0009 -0.0005 -0.0004 -0.0003 -0.0003 0.0023 0.0010 -0.0817
9 -0.0024 0.0010 0.0014 -0.0014 0.0005 -0.0020 0.0019 -0.0000
10 -0.0037 0.0009 -0.0013 -0.0041 -0.0029 -0.0054 0.0192 -0.0028
11 0.0017 0.0003 0.0025 -0.0006 0.0020 -0.0002 -0.0009 -0.0011
12 0.0055 -0.0045 -0.0050 0.0013 -0.0021 -0.0015 0.0065 -0.0002
13 0.0012 -0.0005 -0.0021 0.0000 -0.0005 -0.0004 -0.0027 0.0024
14 0.0004 0.0001 0.0009 0.0003 -0.0006 -0.0018 0.0000 -0.0045
15 -0.0022 0.0008 -0.0008 -0.0005 0.0011 0.0007 -0.0031 -0.0002
16 -0.0343 0.0270 -0.0367 0.0224 0.0052 0.0038 0.0024 0.0001
17 0.0301 0.0054 0.0170 -0.0020 0.0059 -0.0343 0.0005 0.0076
18 -0.0223 0.0091 0.0043 -0.0054 -0.0248 -0.0493 -0.0094 0.0013
19 0.0018 -0.0004 0.0016 -0.0004 0.0035 0.0043 -0.0048 -0.0003
20 0.0007 0.0014 0.0014 -0.0002 0.0000 -0.0018 -0.0001 -0.0017
21 -0.0040 0.0030 -0.0066 0.0024 0.0013 -0.0037 -0.0004 -0.0010
22 -0.0010 0.0008 -0.0018 0.0010 -0.0005 -0.0009 -0.0059 0.0012
23 -0.0015 -0.0007 -0.0005 -0.0010 -0.0004 0.0012 0.0004 0.0077
24 -0.0005 -0.0010 -0.0011 0.0023 -0.0014 -0.0001 -0.0038 -0.0001
25 -0.0003 0.0004 0.0002 -0.0061 -0.0009 0.0002 0.0002 -0.0003
26 0.0007 0.0016 0.0006 -0.0036 -0.0005 0.0017 -0.0008 -0.0005
27 0.0002 -0.0002 0.0003 -0.0022 0.0005 0.0006 -0.0008 0.0003
28 0.0005 -0.0009 -0.0006 0.0008 -0.0007 -0.0012 0.0002 0.0003
29 -0.0003 0.0003 0.0000 -0.0018 0.0003 0.0005 0.0005 -0.0011
30 0.0003 -0.0001 0.0001 -0.0002 0.0006 -0.0001 -0.0000 -0.0005
31 0.0001 0.0003 -0.0005 -0.0025 -0.0016 -0.0012 0.0003 -0.0003
32 0.0006 -0.0014 -0.0004 0.0014 -0.0007 -0.0024 0.0001 0.0003
33 0.0000 0.0004 0.0000 -0.0019 -0.0003 0.0009 0.0002 -0.0005
34 -0.0001 0.0003 0.0001 -0.0002 -0.0000 0.0002 -0.0002 0.0007
35 -0.0001 -0.0001 0.0000 0.0003 0.0004 -0.0005 0.0001 0.0003
36 -0.0002 0.0007 0.0005 -0.0016 0.0001 0.0015 -0.0002 0.0001
37 0.0007 0.0000 0.0017 -0.0001 0.0004 0.0019 -0.0011 -0.0009
38 0.0015 -0.0012 -0.0003 0.0033 -0.0013 -0.0026 0.0020 0.0071
39 0.0019 -0.0008 -0.0003 0.0045 -0.0016 -0.0034 0.0041 0.0077
40 -0.0013 0.0005 -0.0011 -0.0012 0.0001 -0.0003 -0.0000 -0.0016
41 -0.0008 0.0006 -0.0001 -0.0012 0.0004 0.0008 -0.0008 -0.0019
42 -0.0013 0.0006 -0.0003 -0.0019 0.0006 0.0010 -0.0019 -0.0029
43 0.0005 -0.0004 -0.0004 0.0015 -0.0007 -0.0020 0.0005 0.0029
44 -0.0008 0.0005 0.0000 -0.0018 0.0008 0.0015 -0.0007 -0.0036
45 -0.0011 0.0007 0.0002 -0.0024 0.0010 0.0022 -0.0009 -0.0037
46 -0.3729 0.2033 -0.0427 -0.1392 0.0764 0.0681 0.0062 -0.0082
47 0.2063 -0.2255 0.0098 0.0766 -0.2261 -0.1926 -0.0025 0.0088
48 -0.0381 0.0086 -0.1285 0.0560 -0.1917 -0.3628 0.0003 0.0047
49 0.4310 -0.2959 0.0287 -0.0242 0.0576 0.0369 -0.0035 0.0053
50 -0.2959 0.2613 0.0154 0.0674 -0.0419 -0.0342 0.0013 -0.0034
51 0.0287 0.0154 0.1151 0.0577 -0.0461 0.0199 -0.0006 0.0005
52 -0.0242 0.0674 0.0577 0.1511 -0.1366 -0.1046 -0.0016 0.0020
53 0.0576 -0.0419 -0.0461 -0.1366 0.2620 0.2627 0.0009 -0.0037
54 0.0369 -0.0342 0.0199 -0.1046 0.2627 0.3983 -0.0005 -0.0042
55 -0.0035 0.0013 -0.0006 -0.0016 0.0009 -0.0005 0.8433 -0.0369
56 0.0053 -0.0034 0.0005 0.0020 -0.0037 -0.0042 -0.0369 0.2366
57 -0.0001 0.0004 0.0012 0.0003 0.0003 0.0013 0.1345 -0.0202
58 0.0025 -0.0013 0.0003 0.0003 -0.0000 0.0006 -0.2294 0.0093
59 -0.0023 0.0015 -0.0002 -0.0007 0.0014 0.0017 0.0175 -0.0796
60 0.0010 -0.0008 -0.0006 -0.0001 -0.0011 -0.0021 -0.1571 0.0134
61 0.0028 -0.0013 0.0004 0.0009 -0.0008 -0.0003 -0.5148 0.0183
62 -0.0039 0.0024 -0.0003 -0.0013 0.0026 0.0034 0.0287 -0.0798
63 -0.0004 0.0002 -0.0006 -0.0002 -0.0001 -0.0004 -0.0026 0.0010
57 58 59 60 61 62 63
1 -0.0040 0.0028 -0.0003 0.0025 0.0018 -0.0003 0.0007
2 0.0001 -0.0001 -0.0001 -0.0001 0.0001 0.0007 -0.0000
3 -0.0012 0.0061 -0.0007 -0.0019 -0.0006 -0.0006 -0.0001
4 0.0256 -0.0065 0.0003 -0.0055 0.0019 0.0008 -0.0011
5 -0.0011 0.0002 0.0011 0.0005 -0.0001 0.0024 0.0002
6 -0.0004 0.0037 -0.0001 -0.0001 0.0062 -0.0003 -0.0052
7 0.0019 0.0196 -0.0008 -0.0165 -0.0575 0.0027 0.0379
8 0.0003 0.0002 0.0199 0.0024 0.0028 0.0199 -0.0014
9 -0.1087 -0.0018 0.0028 -0.0686 0.0216 -0.0016 0.0071
10 0.0143 -0.0032 0.0008 0.0078 -0.0022 0.0009 0.0021
11 -0.0000 0.0001 0.0025 -0.0002 0.0001 0.0010 0.0001
12 -0.0380 -0.0030 0.0006 -0.0019 -0.0089 0.0004 -0.0071
13 0.0005 0.0015 -0.0011 0.0002 0.0007 -0.0017 0.0036
14 0.0000 -0.0001 0.0007 -0.0001 -0.0001 -0.0001 -0.0002
15 0.0006 0.0014 0.0001 0.0014 0.0027 -0.0000 -0.0014
16 -0.0079 0.0014 -0.0001 0.0003 -0.0012 -0.0000 0.0007
17 0.0006 -0.0003 -0.0010 0.0002 -0.0001 -0.0004 0.0000
18 0.0005 0.0019 -0.0005 -0.0028 0.0029 -0.0005 0.0020
19 -0.0002 -0.0008 0.0004 -0.0016 0.0002 0.0002 0.0015
20 0.0003 0.0001 0.0001 -0.0001 0.0001 0.0001 -0.0002
21 -0.0045 0.0009 0.0003 -0.0003 -0.0012 0.0007 0.0006
22 -0.0052 0.0030 -0.0002 0.0013 -0.0014 -0.0005 0.0023
23 0.0001 -0.0001 -0.0004 0.0001 -0.0002 -0.0010 -0.0000
24 0.0089 -0.0027 0.0006 -0.0023 0.0011 0.0001 -0.0012
25 -0.0008 0.0001 0.0003 0.0005 -0.0001 0.0002 0.0002
26 0.0013 -0.0000 -0.0002 -0.0006 0.0005 -0.0002 -0.0001
27 0.0011 0.0003 -0.0004 -0.0005 0.0008 -0.0003 0.0001
28 -0.0000 -0.0001 -0.0001 0.0000 -0.0000 -0.0001 0.0000
29 -0.0008 0.0005 0.0006 0.0003 -0.0002 0.0008 0.0001
30 0.0002 0.0002 0.0002 -0.0001 0.0000 0.0002 -0.0000
31 -0.0005 0.0001 0.0001 0.0001 -0.0002 0.0002 0.0001
32 -0.0002 -0.0002 -0.0001 0.0000 -0.0001 -0.0002 -0.0000
33 -0.0002 0.0005 0.0002 0.0001 0.0001 0.0004 0.0001
34 0.0004 -0.0003 -0.0003 -0.0000 0.0001 -0.0004 -0.0000
35 -0.0002 -0.0001 -0.0001 0.0001 -0.0001 -0.0002 -0.0000
36 0.0004 -0.0001 0.0000 -0.0002 -0.0000 -0.0000 -0.0001
37 0.0041 -0.0001 0.0006 -0.0019 0.0010 0.0004 -0.0017
38 0.0013 -0.0038 -0.0040 -0.0021 -0.0018 -0.0029 0.0002
39 0.0041 -0.0053 -0.0054 -0.0034 -0.0013 -0.0030 -0.0008
40 -0.0025 0.0017 0.0013 0.0020 0.0002 0.0005 0.0007
41 -0.0008 0.0018 0.0014 0.0013 0.0007 0.0006 0.0000
42 -0.0023 0.0032 0.0023 0.0025 0.0012 0.0010 0.0004
43 -0.0018 -0.0014 -0.0021 0.0003 -0.0015 -0.0013 0.0010
44 -0.0004 0.0017 0.0023 0.0007 0.0011 0.0016 -0.0002
45 -0.0009 0.0017 0.0025 0.0008 0.0008 0.0016 -0.0001
46 0.0004 -0.0025 0.0033 -0.0002 -0.0037 0.0058 0.0005
47 -0.0010 0.0015 -0.0036 0.0019 0.0023 -0.0054 0.0000
48 -0.0034 0.0002 -0.0019 0.0020 0.0002 -0.0034 0.0010
49 -0.0001 0.0025 -0.0023 0.0010 0.0028 -0.0039 -0.0004
50 0.0004 -0.0013 0.0015 -0.0008 -0.0013 0.0024 0.0002
51 0.0012 0.0003 -0.0002 -0.0006 0.0004 -0.0003 -0.0006
52 0.0003 0.0003 -0.0007 -0.0001 0.0009 -0.0013 -0.0002
53 0.0003 -0.0000 0.0014 -0.0011 -0.0008 0.0026 -0.0001
54 0.0013 0.0006 0.0017 -0.0021 -0.0003 0.0034 -0.0004
55 0.1345 -0.2294 0.0175 -0.1571 -0.5148 0.0287 -0.0026
56 -0.0202 0.0093 -0.0796 0.0134 0.0183 -0.0798 0.0010
57 0.7108 -0.1560 0.0194 -0.4346 -0.0053 0.0064 -0.1311
58 -0.1560 0.2787 -0.0167 0.2343 -0.0741 0.0039 -0.0881
59 0.0194 -0.0167 0.0309 -0.0222 0.0055 0.0269 0.0042
60 -0.4346 0.2343 -0.0222 0.5113 -0.0636 -0.0002 0.0014
61 -0.0053 -0.0741 0.0055 -0.0636 0.6473 -0.0307 0.0429
62 0.0064 0.0039 0.0269 -0.0002 -0.0307 0.0312 -0.0039
63 -0.1311 -0.0881 0.0042 0.0014 0.0429 -0.0039 0.1355
finite difference derivative dipole; delta = 1.000000000000000E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.2337 [ 1.1225]
d_dipole_x/ = 0.0230 [ 0.1107]
d_dipole_x/ = 0.0031 [ 0.0147]
d_dipole_x/ = 0.0895 [ 0.4300]
d_dipole_x/ = -0.1028 [ -0.4939]
d_dipole_x/ = -0.1033 [ -0.4963]
d_dipole_x/ = -0.1580 [ -0.7589]
d_dipole_x/ = -0.0300 [ -0.1441]
d_dipole_x/ = 0.1257 [ 0.6035]
d_dipole_x/ = -0.0185 [ -0.0889]
d_dipole_x/ = 0.0141 [ 0.0679]
d_dipole_x/ = -0.0870 [ -0.4179]
d_dipole_x/ = 0.2884 [ 1.3852]
d_dipole_x/ = 0.0295 [ 0.1416]
d_dipole_x/ = -0.0029 [ -0.0141]
d_dipole_x/ = -0.1365 [ -0.6556]
d_dipole_x/ = 0.0169 [ 0.0811]
d_dipole_x/ = 0.0413 [ 0.1983]
d_dipole_x/ = 0.2077 [ 0.9975]
d_dipole_x/ = 0.0672 [ 0.3230]
d_dipole_x/ = -0.1554 [ -0.7463]
d_dipole_x/ = -0.0711 [ -0.3415]
d_dipole_x/ = -0.0375 [ -0.1803]
d_dipole_x/ = 0.1059 [ 0.5088]
d_dipole_x/ = 0.0193 [ 0.0928]
d_dipole_x/ = -0.0051 [ -0.0246]
d_dipole_x/ = 0.1100 [ 0.5282]
d_dipole_x/ = 0.1253 [ 0.6019]
d_dipole_x/ = -0.0785 [ -0.3769]
d_dipole_x/ = 0.0061 [ 0.0291]
d_dipole_x/ = 0.0583 [ 0.2802]
d_dipole_x/ = 0.0918 [ 0.4411]
d_dipole_x/ = -0.0555 [ -0.2665]
d_dipole_x/ = 0.0349 [ 0.1678]
d_dipole_x/ = -0.0358 [ -0.1720]
d_dipole_x/ = -0.0354 [ -0.1701]
d_dipole_x/ = 1.5620 [ 7.5028]
d_dipole_x/ = -0.0533 [ -0.2559]
d_dipole_x/ = 0.1423 [ 0.6835]
d_dipole_x/ = -0.7266 [ -3.4902]
d_dipole_x/ = -0.0569 [ -0.2734]
d_dipole_x/ = -0.2105 [ -1.0110]
d_dipole_x/ = -0.7429 [ -3.5683]
d_dipole_x/ = 0.1125 [ 0.5401]
d_dipole_x/ = 0.0800 [ 0.3842]
d_dipole_x/ = 1.0454 [ 5.0215]
d_dipole_x/ = -0.5760 [ -2.7666]
d_dipole_x/ = 0.3342 [ 1.6052]
d_dipole_x/ = -0.7806 [ -3.7495]
d_dipole_x/ = 0.3182 [ 1.5283]
d_dipole_x/ = -0.2247 [ -1.0792]
d_dipole_x/ = -0.4176 [ -2.0057]
d_dipole_x/ = 0.2205 [ 1.0589]
d_dipole_x/ = 0.0333 [ 0.1600]
d_dipole_x/ = 1.5779 [ 7.5792]
d_dipole_x/ = 0.1752 [ 0.8415]
d_dipole_x/ = -0.2125 [ -1.0208]
d_dipole_x/ = -0.4379 [ -2.1035]
d_dipole_x/ = -0.0874 [ -0.4196]
d_dipole_x/ = -0.1619 [ -0.7774]
d_dipole_x/ = -1.0751 [ -5.1638]
d_dipole_x/ = -0.1066 [ -0.5122]
d_dipole_x/ = 0.1755 [ 0.8429]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0401 [ -0.1928]
d_dipole_y/ = 0.1236 [ 0.5936]
d_dipole_y/ = 0.0564 [ 0.2709]
d_dipole_y/ = 0.0437 [ 0.2097]
d_dipole_y/ = 0.0544 [ 0.2613]
d_dipole_y/ = -0.0207 [ -0.0995]
d_dipole_y/ = -0.0120 [ -0.0575]
d_dipole_y/ = 0.1107 [ 0.5319]
d_dipole_y/ = 0.0277 [ 0.1331]
d_dipole_y/ = 0.0289 [ 0.1386]
d_dipole_y/ = 0.0513 [ 0.2463]
d_dipole_y/ = -0.0449 [ -0.2155]
d_dipole_y/ = -0.0365 [ -0.1752]
d_dipole_y/ = 0.1238 [ 0.5946]
d_dipole_y/ = 0.0169 [ 0.0811]
d_dipole_y/ = 0.0548 [ 0.2632]
d_dipole_y/ = 0.0046 [ 0.0223]
d_dipole_y/ = -0.0095 [ -0.0454]
d_dipole_y/ = -0.0058 [ -0.0280]
d_dipole_y/ = -0.0414 [ -0.1989]
d_dipole_y/ = 0.0062 [ 0.0299]
d_dipole_y/ = -0.0104 [ -0.0502]
d_dipole_y/ = 0.0179 [ 0.0861]
d_dipole_y/ = -0.0514 [ -0.2468]
d_dipole_y/ = 0.1029 [ 0.4941]
d_dipole_y/ = 0.2179 [ 1.0468]
d_dipole_y/ = -0.1409 [ -0.6768]
d_dipole_y/ = -0.0279 [ -0.1340]
d_dipole_y/ = 0.0567 [ 0.2722]
d_dipole_y/ = 0.0640 [ 0.3072]
d_dipole_y/ = 0.0087 [ 0.0419]
d_dipole_y/ = -0.0320 [ -0.1535]
d_dipole_y/ = 0.0841 [ 0.4040]
d_dipole_y/ = -0.0793 [ -0.3809]
d_dipole_y/ = -0.0180 [ -0.0865]
d_dipole_y/ = 0.0055 [ 0.0264]
d_dipole_y/ = -0.0868 [ -0.4169]
d_dipole_y/ = 0.8199 [ 3.9380]
d_dipole_y/ = 0.7164 [ 3.4410]
d_dipole_y/ = -0.1705 [ -0.8188]
d_dipole_y/ = -0.4726 [ -2.2700]
d_dipole_y/ = -0.3450 [ -1.6571]
d_dipole_y/ = 0.2634 [ 1.2654]
d_dipole_y/ = -0.5176 [ -2.4862]
d_dipole_y/ = -0.3036 [ -1.4583]
d_dipole_y/ = -0.6247 [ -3.0008]
d_dipole_y/ = 0.8720 [ 4.1886]
d_dipole_y/ = 0.3547 [ 1.7035]
d_dipole_y/ = 0.4146 [ 1.9912]
d_dipole_y/ = -0.5215 [ -2.5048]
d_dipole_y/ = 0.0162 [ 0.0778]
d_dipole_y/ = 0.1296 [ 0.6226]
d_dipole_y/ = -0.5181 [ -2.4888]
d_dipole_y/ = -0.3615 [ -1.7365]
d_dipole_y/ = -0.0537 [ -0.2580]
d_dipole_y/ = 0.1116 [ 0.5359]
d_dipole_y/ = -0.0191 [ -0.0916]
d_dipole_y/ = 0.0290 [ 0.1394]
d_dipole_y/ = -0.1467 [ -0.7046]
d_dipole_y/ = 0.0238 [ 0.1143]
d_dipole_y/ = 0.0326 [ 0.1564]
d_dipole_y/ = -0.1410 [ -0.6772]
d_dipole_y/ = -0.0017 [ -0.0080]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0124 [ -0.0594]
d_dipole_z/ = -0.0538 [ -0.2585]
d_dipole_z/ = 0.2678 [ 1.2862]
d_dipole_z/ = -0.2025 [ -0.9729]
d_dipole_z/ = 0.0484 [ 0.2323]
d_dipole_z/ = -0.0481 [ -0.2310]
d_dipole_z/ = 0.1276 [ 0.6130]
d_dipole_z/ = 0.0916 [ 0.4402]
d_dipole_z/ = -0.2849 [ -1.3686]
d_dipole_z/ = 0.0529 [ 0.2543]
d_dipole_z/ = 0.1190 [ 0.5713]
d_dipole_z/ = 0.1918 [ 0.9211]
d_dipole_z/ = -0.0054 [ -0.0258]
d_dipole_z/ = -0.0492 [ -0.2365]
d_dipole_z/ = 0.2118 [ 1.0175]
d_dipole_z/ = 0.1531 [ 0.7353]
d_dipole_z/ = -0.0003 [ -0.0016]
d_dipole_z/ = -0.1460 [ -0.7013]
d_dipole_z/ = -0.1517 [ -0.7287]
d_dipole_z/ = -0.1069 [ -0.5136]
d_dipole_z/ = 0.3556 [ 1.7078]
d_dipole_z/ = 0.0093 [ 0.0449]
d_dipole_z/ = 0.0028 [ 0.0133]
d_dipole_z/ = -0.2222 [ -1.0674]
d_dipole_z/ = 0.1141 [ 0.5480]
d_dipole_z/ = 0.0204 [ 0.0981]
d_dipole_z/ = -0.0993 [ -0.4768]
d_dipole_z/ = 0.0254 [ 0.1220]
d_dipole_z/ = 0.1192 [ 0.5724]
d_dipole_z/ = 0.1432 [ 0.6878]
d_dipole_z/ = -0.0561 [ -0.2695]
d_dipole_z/ = -0.0120 [ -0.0577]
d_dipole_z/ = 0.0920 [ 0.4421]
d_dipole_z/ = -0.0581 [ -0.2790]
d_dipole_z/ = -0.0854 [ -0.4102]
d_dipole_z/ = 0.0835 [ 0.4011]
d_dipole_z/ = 0.1662 [ 0.7983]
d_dipole_z/ = 0.6426 [ 3.0863]
d_dipole_z/ = 0.9054 [ 4.3490]
d_dipole_z/ = -0.2864 [ -1.3757]
d_dipole_z/ = -0.2902 [ -1.3939]
d_dipole_z/ = -0.6094 [ -2.9270]
d_dipole_z/ = 0.1854 [ 0.8907]
d_dipole_z/ = -0.3082 [ -1.4802]
d_dipole_z/ = -0.5500 [ -2.6417]
d_dipole_z/ = 0.3301 [ 1.5855]
d_dipole_z/ = 0.2879 [ 1.3827]
d_dipole_z/ = 1.3123 [ 6.3032]
d_dipole_z/ = -0.1481 [ -0.7116]
d_dipole_z/ = -0.0670 [ -0.3217]
d_dipole_z/ = -0.5025 [ -2.4137]
d_dipole_z/ = -0.1139 [ -0.5470]
d_dipole_z/ = -0.2201 [ -1.0571]
d_dipole_z/ = -0.8401 [ -4.0351]
d_dipole_z/ = -0.1977 [ -0.9495]
d_dipole_z/ = -0.0301 [ -0.1448]
d_dipole_z/ = 1.7726 [ 8.5140]
d_dipole_z/ = 0.0568 [ 0.2726]
d_dipole_z/ = 0.0274 [ 0.1317]
d_dipole_z/ = -1.0794 [ -5.1847]
d_dipole_z/ = 0.0738 [ 0.3544]
d_dipole_z/ = 0.0094 [ 0.0453]
d_dipole_z/ = -0.5933 [ -2.8499]
triangle hessian written to
/people/bylaska/Work/SNWC/tifany-155875-perm/dft-b3lyp-155875.hess
derivative dipole written to
/people/bylaska/Work/SNWC/tifany-155875-perm/dft-b3lyp-155875.fd_ddipole
Deleting state for dft with suffix hess
/people/bylaska/Work/SNWC/tifany-155875-perm/dft-b3lyp-155875.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
H 1 2.0365210D+00 -7.1555788D-02 4.3960852D+00 1.0078250D+00
C 2 1.0657649D+00 -4.0868743D-02 2.6055095D+00 1.2000000D+01
C 3 -1.5410698D+00 5.4504577D-02 2.4953850D+00 1.2000000D+01
C 4 -2.8031721D+00 1.5439115D-01 2.1209048D-01 1.2000000D+01
H 5 -4.8355794D+00 2.7468789D-01 1.4487776D-01 1.0078250D+00
C 6 -1.3858159D+00 9.8109462D-02 -1.9859965D+00 1.2000000D+01
C 7 1.2631545D+00 -1.2204717D-02 -2.0428912D+00 1.2000000D+01
C 8 2.3959124D+00 -9.2535697D-02 3.5362402D-01 1.2000000D+01
C 9 2.7614470D+00 1.1437868D-01 -4.4541643D+00 1.2000000D+01
H 10 3.1164166D+00 -1.7786447D+00 -5.1804160D+00 1.0078250D+00
H 11 1.7410960D+00 1.1512399D+00 -5.9001419D+00 1.0078250D+00
H 12 4.5805634D+00 1.0094661D+00 -4.1430678D+00 1.0078250D+00
N 13 5.1784266D+00 -2.6070563D-01 6.0643035D-01 1.4003070D+01
O 14 6.1515124D+00 9.8163266D-01 2.2911170D+00 1.5994910D+01
O 15 6.2929491D+00 -1.6652347D+00 -8.4871020D-01 1.5994910D+01
N 16 -2.8586889D+00 1.4444338D-01 -4.3656951D+00 1.4003070D+01
O 17 -4.7043368D+00 1.5294969D+00 -4.4252831D+00 1.5994910D+01
O 18 -2.1563751D+00 -1.2398898D+00 -6.0752978D+00 1.5994910D+01
N 19 -3.0095184D+00 7.0972349D-02 4.8702629D+00 1.4003070D+01
O 20 -1.8190362D+00 -1.6522122D-02 6.8465287D+00 1.5994910D+01
O 21 -5.3090155D+00 1.7066797D-01 4.6869756D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.25683D+02
2 -4.62412D+00 2.67874D+01
3 1.31537D+02 -4.02598D+00 2.95542D+02
4 -3.58708D+01 9.44287D-01 -3.56959D+01 5.89112D+01
5 1.21142D+00 -1.14856D+01 1.21286D+00 -1.71917D+00 1.15833D+01
6 -3.58332D+01 1.23308D+00 -8.11997D+01 3.26876D+00 -2.94164D-01 6.14982D+01
7 -2.42626D+00 1.55746D-01 -3.70723D-01 -2.77635D+01 7.75984D-01 -4.43103D+00 5.83354D+01
8 3.32360D-01 1.64321D+00 3.38946D-01 7.73847D-01 -5.12370D+00 3.37888D-01 -2.06105D+00 1.13487D+01
9 -7.68455D+00 3.67187D-01 1.69520D+00 4.12928D-01 4.54438D-03 -1.03136D+01 7.68104D+00 -1.02167D+00 5.07113D+01
10 -1.31412D+00 1.39365D-01 8.03679D-01 -2.41432D+00 2.02338D-01 -2.55139D+00 -1.57099D+01 5.81261D-01 -1.06768D+01 6.34773D+01
11 1.33452D-01 1.46305D+00 6.13981D-02 1.40046D-01 5.75884D-01 9.53202D-02 6.81232D-01 -5.16303D+00 8.88301D-01 -2.80671D+00
12 3.15980D-01 2.88079D-02 2.19205D-01 -6.16157D+00 2.93019D-01 2.39571D+00 -5.70834D+00 6.46864D-01 -2.26587D+01 8.79362D-01
13 8.17760D-01 -7.37012D-02 1.65459D+00 -1.13930D+00 2.71104D-01 2.42482D-01 -2.85468D+00 2.64146D-01 -6.96235D-01 -9.96683D+01
14 1.95349D-02 1.61782D-01 -8.02559D-02 5.09929D-02 1.45557D+00 3.53676D-02 2.01364D-01 1.66474D+00 -5.90504D-02 4.89686D+00
15 -1.05563D+00 8.79096D-03 1.04765D+00 -2.94157D-01 7.21666D-02 -1.56139D+00 -7.68836D+00 4.49941D-01 1.91206D+00 -3.39937D+00
16 -1.77980D-01 -1.44624D-02 2.45569D-01 -4.20152D+00 1.61564D-01 2.10274D+00 4.74503D+00 -9.78901D-02 2.51263D+00 -1.60089D+01
17 -1.42750D-03 -1.51893D-01 -9.03156D-02 3.24838D-01 -1.54952D-01 -1.64930D-01 -4.10947D-01 3.07675D-01 -1.00930D-01 6.52477D-01
18 2.15046D-01 -1.13021D-02 7.56391D-02 2.42106D+00 -4.90583D-02 -1.41517D+00 -1.80551D+00 -1.57457D-02 -5.26789D+00 1.08032D+01
19 -5.45109D-01 -1.18509D-02 8.89944D-01 5.20007D+00 -1.01962D-01 -1.40483D+00 -3.85730D+00 1.87702D-01 -2.66897D+00 -2.25050D+00
20 6.73636D-02 1.58279D+00 -5.09666D-02 -2.46814D-01 4.86484D-01 1.47982D-01 1.15090D-01 -2.37092D-01 1.89248D-01 7.11019D-02
21 9.22809D-01 -3.70249D-02 -5.49933D-01 2.14734D+00 1.30833D-02 -4.47837D+00 -2.66951D+00 1.28800D-01 -1.17886D+00 2.31698D+00
22 3.62805D+00 4.49799D-01 -3.05107D+00 -1.36731D+01 -5.80681D-02 9.58698D+00 -2.98042D+00 2.04585D-01 2.08059D+00 -1.69131D-01
23 -2.75521D-02 1.72728D+00 2.47615D-01 1.94882D-02 -5.06082D+00 -3.84186D-01 2.22802D-01 2.85980D-01 1.01624D-01 -4.81427D-03
24 4.12466D+00 -1.00555D-01 -4.90698D+00 4.45234D+00 -1.67409D-01 -2.36854D+01 6.36846D+00 -4.84643D-01 2.46828D+00 8.35586D-02
25 1.00844D-01 4.45283D-02 -4.77197D-01 -3.60945D-01 -3.47453D-02 -3.00240D-01 -1.96665D-02 -1.11062D-02 3.64910D-02 -2.78086D-01
26 7.32309D-02 -1.87864D-02 2.30140D-01 2.68577D-02 4.84666D-01 2.09280D-02 8.90960D-02 -2.94343D-02 -1.41069D-01 3.73672D-02
27 1.54498D-01 -4.79360D-02 7.81697D-02 -2.91294D-02 -4.55388D-03 -9.51839D-02 6.82022D-02 1.14798D-02 -9.73068D-02 -3.40443D-01
28 1.45507D-02 -1.10440D-02 -9.63757D-03 -3.08709D-01 -8.59383D-02 1.50625D-01 1.11518D-01 -1.00023D-02 4.41351D-02 -1.66581D-01
29 5.17117D-01 3.97407D-02 1.27756D+00 7.71879D-01 -1.51128D-01 -2.20432D-01 -4.19147D-01 5.31563D-02 6.71846D-01 -1.35851D-01
30 5.32565D-01 -5.95237D-02 8.43788D-01 2.04638D-01 3.82747D-01 -2.57751D-01 -4.06841D-02 2.24206D-02 2.09446D-01 1.55931D-02
31 -5.89983D-02 -4.93125D-02 3.62625D-01 3.05908D-01 2.20693D-01 1.49103D-01 -1.43095D-01 5.86486D-03 1.87301D-01 -1.25273D-01
32 -3.50526D-01 -7.78965D-02 -8.02111D-01 -1.16006D-01 2.87243D-02 -2.10896D-01 2.80718D-02 -1.30549D-02 -1.53420D-01 -2.68747D-02
33 7.49366D-01 -1.10258D-01 9.79030D-01 1.10559D-01 -1.35520D-01 -2.92385D-01 -2.92448D-01 6.80905D-02 3.41949D-01 -4.24863D-02
34 -1.42521D-01 -1.87244D-02 -4.99850D-01 -6.84021D-01 1.09051D-01 2.10526D-01 2.18032D-01 -6.02336D-02 -4.87208D-01 -4.22890D-02
35 -3.98770D-01 -7.14236D-02 -7.38219D-01 -2.18695D-01 7.05698D-03 1.57147D-01 9.68280D-02 -1.31418D-02 -4.06244D-02 2.11191D-01
36 1.84500D-01 7.25636D-02 4.24689D-01 9.09310D-02 -1.37482D-01 -2.32698D-02 2.96492D-02 2.49380D-02 -4.56726D-02 3.18808D-01
37 3.65632D-01 -5.18480D-01 -5.67324D-01 -2.89785D+00 4.34723D-01 1.16478D+00 5.05949D-01 5.22297D-02 2.90887D-01 1.07338D-01
38 2.56466D-01 -1.08644D+00 -4.92331D-01 -3.25408D-01 -4.38489D-02 8.11055D-02 1.20763D-01 6.10418D-01 -4.22244D-02 -2.74510D-02
39 4.14636D-01 -8.05867D-03 -5.57910D-01 2.31106D+00 -1.58753D-01 9.17128D-01 3.38632D-01 -4.77305D-02 -4.92489D-01 -1.06939D-02
40 -5.20312D-01 -1.98092D-01 -3.93847D-02 -2.15996D-01 -1.91262D-01 -1.25221D-01 -1.15505D-02 5.31669D-02 -7.09257D-03 -7.70069D-02
41 -7.50220D-02 4.83294D-02 1.85899D-01 2.62653D-01 2.59484D-02 -1.70642D-01 -7.53099D-02 -3.99793D-02 -8.30931D-04 2.73050D-03
42 -1.60259D-01 -1.03779D-02 5.72728D-01 3.71972D-01 -3.76751D-02 -4.35249D-01 -1.45732D-01 4.62862D-02 1.07778D-01 7.56362D-03
43 9.43352D-02 3.39301D-01 -8.00644D-02 -3.35814D-01 9.29607D-02 -3.18220D-01 -1.69516D-01 -1.35506D-01 4.20498D-02 -8.28328D-02
44 -1.99905D-01 -1.49258D-01 2.25286D-01 2.65701D-01 1.15364D-01 1.48757D-01 -5.91163D-02 -6.00596D-03 -6.80039D-02 1.64345D-02
45 -8.75219D-02 -2.86355D-01 1.54761D-01 -1.08466D-01 6.51678D-02 6.44991D-02 1.26778D-02 8.37301D-02 9.13198D-02 1.82940D-02
46 -1.22850D-01 -1.58393D-03 -1.77343D-01 -2.19113D-01 -3.13936D-02 1.54258D-01 -2.75561D-02 3.94160D-02 6.14113D-01 1.55425D+00
47 4.93007D-02 -1.09512D-01 3.86445D-03 1.91603D-02 -9.44407D-02 5.79109D-03 -1.40193D-03 6.17732D-01 -1.59067D-01 1.10908D-02
48 -1.01841D-01 4.26922D-02 -2.55409D-01 6.11613D-02 8.53630D-03 9.03356D-02 5.83470D-01 -8.48699D-02 6.39958D-02 -1.07771D+00
49 3.12171D-02 7.25757D-04 3.51399D-02 -1.93047D-02 3.29129D-02 -3.16491D-02 2.40448D-02 -6.40438D-02 -1.72575D-01 -2.69110D-01
50 -6.35832D-03 1.00788D-02 1.44436D-02 -2.14874D-02 -5.70043D-03 1.32947D-02 2.99345D-02 -3.96374D-02 7.39521D-02 6.33394D-02
51 1.27684D-02 4.97837D-03 6.49716D-02 -1.35277D-01 -2.94941D-03 -4.40937D-03 -1.47319D-02 -2.79711D-02 1.04185D-01 -9.08728D-02
52 -6.20775D-02 3.95240D-02 -1.71290D-01 -3.92895D-02 1.17897D-02 1.30634D-02 1.44005D-01 -1.95967D-02 -1.01926D-01 -2.93836D-01
53 -3.34628D-02 -9.70090D-03 -1.33304D-02 -3.09933D-02 -1.66855D-03 5.05310D-03 8.41668D-02 -2.01999D-02 3.54064D-02 -2.08869D-01
54 1.78756D-02 -1.68028D-02 6.85975D-02 7.47498D-02 -3.17881D-02 -1.50824D-01 -5.57312D-02 1.67580D-01 -1.47880D-01 -3.89731D-01
55 -2.46873D-01 -7.27790D-02 -1.70465D-02 -1.39410D+00 1.54727D-02 2.54264D+00 -8.23512D+00 7.77754D-02 1.50038D-01 1.48421D+00
56 1.07048D-01 -1.17939D+00 3.22560D-01 -4.18384D-03 -9.47364D-02 -9.64215D-02 1.61177D-01 -6.30529D+00 -2.75679D-04 -2.14586D-01
57 -1.05597D+00 3.61775D-02 -3.23327D-01 1.97221D+00 -8.47799D-02 -3.17431D-02 1.45835D-01 1.99830D-02 -8.38703D+00 1.10289D+00
58 7.04530D-01 -2.64538D-02 1.51527D+00 -4.71741D-01 1.50653D-02 2.67648D-01 1.41119D+00 1.61293D-02 -1.28729D-01 -2.29583D-01
59 -6.71432D-02 -3.53041D-02 -1.83166D-01 1.97844D-02 7.79024D-02 -9.96456D-03 -6.06226D-02 1.43698D+00 1.98638D-01 6.07992D-02
60 6.21458D-01 -2.57801D-02 -4.76170D-01 -3.93662D-01 3.39421D-02 -8.90421D-03 -1.18790D+00 1.73046D-01 -4.95372D+00 5.60021D-01
61 4.49245D-01 2.46143D-02 -1.49367D-01 1.33928D-01 -5.26239D-03 4.44381D-01 -4.14995D+00 2.04269D-01 1.56074D+00 -1.57272D-01
62 -8.08729D-02 1.64649D-01 -1.52119D-01 5.53257D-02 1.76104D-01 -2.06170D-02 1.95795D-01 1.43326D+00 -1.13329D-01 6.40374D-02
63 1.75249D-01 -8.13034D-03 -2.25736D-02 -7.78204D-02 1.71212D-02 -3.78349D-01 2.73863D+00 -9.74527D-02 5.09646D-01 1.53798D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.16795D+01
12 -7.26469D-01 5.68462D+01
13 4.93242D+00 -3.16399D+00 3.66936D+02
14 -1.18093D+01 2.21511D-01 -1.94993D+01 2.76881D+01
15 -9.92818D-02 -1.71621D+01 1.16302D+01 2.27568D-01 5.47422D+01
16 7.22149D-01 5.65228D+00 -2.78582D+00 -1.08352D-01 7.29284D+00 5.33675D+01
17 -5.11926D+00 2.33434D-01 1.49298D-01 1.76442D+00 -3.92038D-01 -3.37959D+00 1.31939D+01
18 -8.16141D-02 -2.12832D+01 5.81794D-02 -4.43107D-01 1.47632D+00 -6.49387D+00 9.50259D-01 4.90888D+01
19 -3.21994D-02 5.84741D+00 1.95861D-01 1.19055D-01 5.68888D-01 -2.33025D+01 6.35496D-01 -1.26254D+00 5.11023D+01
20 4.84186D-01 -2.48318D-01 2.08107D-01 1.57069D+00 -2.77313D-03 4.21092D-01 -5.37602D+00 -9.86179D-02 -1.13608D+00 1.50225D+01
21 -1.83583D-01 2.97021D+00 4.83999D-01 8.66954D-02 -1.27338D+00 3.03891D+00 -4.76587D-01 -1.03138D+01 -4.74856D-01 -1.09247D+00
22 -4.62152D-02 3.70433D-01 2.02838D-01 -1.03841D-02 2.10288D-02 -2.15848D+00 -3.10670D-03 -2.54089D+00 -1.21122D+01 6.68243D-01
23 -1.42851D-01 -2.28778D-01 -9.75572D-02 -1.51172D-01 -1.14707D-02 1.78805D-01 3.09267D-01 2.50423D-01 6.84062D-01 -5.39863D+00
24 6.70324D-02 -5.46845D+00 2.46199D-02 1.28941D-02 -3.19100D-01 -6.27894D+00 3.36155D-01 2.25462D+00 -2.50107D+00 4.80900D-01
25 8.34384D-02 -2.13070D-02 -3.32428D-02 1.75377D-02 2.21037D-01 -1.87667D+00 1.48813D-01 2.36422D+00 -9.83148D+00 -9.77521D-02
26 4.77621D-01 1.73312D-02 -2.14113D-01 -4.07645D-03 6.58397D-03 1.54735D-01 5.59098D-01 -3.02928D-02 -7.38342D-01 -6.00564D+00
27 8.46334D-02 -1.52557D-01 -3.87960D-01 -4.24838D-02 2.18906D-01 1.49639D+00 1.60289D-01 4.66912D-01 3.70843D+00 2.73145D-01
28 -3.00681D-01 -2.99081D-02 4.82136D-01 3.02808D-02 1.11091D-01 -2.49595D-01 -3.61123D-01 3.12013D-01 -1.48258D+00 4.62554D+00
29 -9.28111D-02 -7.88144D-01 -1.40496D+00 1.38080D-01 8.38714D-02 2.59028D-01 -1.11368D-02 -3.15816D-01 7.11146D-01 1.42149D+00
30 2.55636D-01 -4.74497D-01 -6.29816D-01 2.16029D-02 1.14525D-02 8.79375D-02 1.04955D-01 -2.31909D-01 1.70222D+00 -7.34664D+00
31 8.89029D-02 -9.68195D-02 3.63543D-01 -1.09974D-01 2.60946D-02 1.60953D-01 -2.81747D-01 -1.98274D-01 3.32017D+00 -3.30672D+00
32 -3.15319D-03 3.15411D-01 8.88159D-01 -1.34467D-01 2.29971D-02 -2.42759D-01 1.11074D-01 1.05366D-01 1.31003D-01 -4.04550D-01
33 -1.21018D-01 -7.17854D-01 -6.55210D-01 1.03021D-01 1.12985D-01 -1.55681D-01 -2.98630D-01 -1.74596D-01 -3.82129D+00 3.76192D+00
34 1.32926D-02 3.10303D-01 1.31045D+00 1.41478D-02 9.21668D-02 -3.41782D-01 -3.21089D-01 8.65086D-01 -5.18132D+00 -1.56460D+00
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50 3.62587D-02 3.76595D-02 -2.41989D-02 3.33988D-02 4.41121D-02 1.35827D+01 -1.50695D+01 5.75503D-01 -1.84975D+01 1.63378D+01
51 -6.46524D-03 -1.96338D-02 -2.76916D-02 2.15602D-03 1.39572D-02 -2.85512D+00 6.55107D-01 -8.58768D+00 1.79379D+00 9.62892D-01
52 -7.32264D-02 -1.21240D-01 9.13649D-02 -1.10129D-01 -1.51000D-01 -9.30089D+00 5.12083D+00 3.74320D+00 -1.51076D+00 4.21082D+00
53 2.70062D-02 3.58713D-02 -4.49007D-02 4.99987D-02 5.94094D-02 5.10197D+00 -1.51100D+01 -1.28104D+01 3.59889D+00 -2.61793D+00
54 4.71840D-02 6.46425D-02 -1.23951D-01 9.64400D-02 1.35327D-01 4.55333D+00 -1.28661D+01 -2.42389D+01 2.30781D+00 -2.13941D+00
55 -5.60102D-02 -1.27380D-01 3.48213D-02 -4.48805D-02 -5.79544D-02 4.39632D-01 -1.76050D-01 1.85151D-02 -2.30889D-01 8.80442D-02
56 -1.28357D-01 -1.94605D-01 1.92812D-01 -2.41359D-01 -2.48304D-01 -5.87343D-01 6.30649D-01 3.36556D-01 3.56975D-01 -2.29376D-01
57 -5.12262D-02 -1.54267D-01 -1.22196D-01 -2.90051D-02 -6.29334D-02 2.70001D-02 -7.08688D-02 -2.40471D-01 -9.68157D-03 2.60500D-02
58 1.13595D-01 2.00520D-01 -8.57232D-02 1.06166D-01 1.07359D-01 -1.68296D-01 9.71287D-02 1.08253D-02 1.58107D-01 -8.37168D-02
59 8.74081D-02 1.44981D-01 -1.33075D-01 1.43267D-01 1.54035D-01 2.18335D-01 -2.42363D-01 -1.27913D-01 -1.43171D-01 9.09490D-02
60 7.89317D-02 1.55208D-01 1.87543D-02 4.14445D-02 5.27887D-02 -1.57439D-02 1.26304D-01 1.35273D-01 6.53469D-02 -5.19536D-02
61 4.19507D-02 7.67222D-02 -9.15833D-02 6.88760D-02 5.01173D-02 -2.45914D-01 1.55631D-01 1.13261D-02 1.72749D-01 -8.41392D-02
62 3.94002D-02 6.19601D-02 -8.36904D-02 9.74545D-02 1.00216D-01 3.88441D-01 -3.61982D-01 -2.29066D-01 -2.46087D-01 1.51931D-01
63 2.32295D-04 2.44107D-02 6.39982D-02 -1.34238D-02 -4.50531D-03 3.48719D-02 8.99936D-04 6.78870D-02 -2.65357D-02 1.12272D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 7.19914D+00
52 3.60649D+00 9.44761D+00
53 -2.88187D+00 -8.53745D+00 1.63833D+01
54 1.24309D+00 -6.53647D+00 1.64260D+01 2.49047D+01
55 -3.90067D-02 -1.10095D-01 5.89168D-02 -3.65153D-02 6.02240D+01
56 3.09765D-02 1.34187D-01 -2.45026D-01 -2.80039D-01 -2.63177D+00 1.68946D+01
57 8.34780D-02 1.92539D-02 2.07016D-02 8.70085D-02 9.60408D+00 -1.44500D+00 5.07620D+01
58 2.14064D-02 1.81721D-02 -2.01753D-03 3.53743D-02 -1.53280D+01 6.22730D-01 -1.04231D+01 1.74236D+01
59 -1.00812D-02 -4.61130D-02 8.93311D-02 1.05348D-01 1.17195D+00 -5.31633D+00 1.29749D+00 -1.04155D+00 1.93210D+00
60 -3.45955D-02 -8.46830D-03 -6.66381D-02 -1.28338D-01 -1.04968D+01 8.92528D-01 -2.90403D+01 1.46476D+01 -1.38580D+00 3.19644D+01
61 2.56290D-02 5.35739D-02 -5.30598D-02 -1.93763D-02 -3.43988D+01 1.22440D+00 -3.52245D-01 -4.63568D+00 3.41969D-01 -3.97584D+00
62 -1.81989D-02 -8.20180D-02 1.59599D-01 2.10828D-01 1.91506D+00 -5.32929D+00 4.29841D-01 2.43284D-01 1.68122D+00 -1.18372D-02
63 -3.55031D-02 -9.98445D-03 -8.91521D-03 -2.73985D-02 -1.76119D-01 6.94759D-02 -8.75862D+00 -5.50971D+00 2.63953D-01 8.92308D-02
61 62 63
----- ----- ----- ----- -----
61 4.04664D+01
62 -1.91814D+00 1.94799D+00
63 2.68379D+00 -2.45692D-01 8.47106D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -100.22 -62.37 -29.24 -9.54 22.17 30.10
1 -0.07999 -0.00104 -0.00241 -0.00105 0.00907 -0.00833
2 -0.00089 0.00331 -0.04025 -0.03054 0.08368 0.02157
3 0.03123 -0.03540 -0.03045 -0.01858 -0.01457 -0.03856
4 -0.06688 0.00981 -0.00797 -0.00592 0.00331 -0.01626
5 -0.00388 0.00268 -0.02031 -0.03938 0.06037 0.01387
6 0.02220 -0.04236 -0.02734 -0.01661 -0.01160 -0.03475
7 -0.06807 0.00863 -0.00719 -0.00634 0.00322 -0.01757
8 -0.00480 0.00313 0.01231 -0.03865 0.06476 -0.01695
9 -0.00018 -0.05801 -0.01849 -0.01050 -0.00371 -0.02366
10 -0.05034 0.02621 -0.01190 -0.01256 -0.00396 -0.02784
11 -0.00747 0.00101 0.04079 -0.05361 0.03519 -0.02169
12 -0.00966 -0.06925 -0.01469 -0.00786 -0.00092 -0.01792
13 -0.04941 0.02645 -0.01041 -0.01273 -0.00374 -0.02904
14 -0.00755 -0.00089 0.06762 -0.05582 0.03969 -0.04180
15 -0.02457 -0.08545 -0.00794 -0.00309 0.00422 -0.00900
16 -0.03300 0.04098 -0.01974 -0.01844 -0.01190 -0.03592
17 -0.00674 0.00240 0.03493 -0.06703 -0.00028 0.00012
18 0.00253 -0.05886 -0.01956 -0.01140 -0.00495 -0.02369
19 -0.03308 0.03956 -0.02152 -0.01859 -0.01208 -0.03506
20 -0.00462 0.00350 -0.00269 -0.06638 -0.00606 0.02311
21 0.02170 -0.04261 -0.02933 -0.01771 -0.01278 -0.03636
22 -0.04855 0.02250 -0.01569 -0.01192 -0.00387 -0.02445
23 -0.00552 0.00214 -0.02840 -0.05398 0.02661 0.03320
24 0.03020 -0.03582 -0.03239 -0.02018 -0.01524 -0.04064
25 -0.01845 0.05659 -0.02860 -0.02544 -0.02222 -0.04923
26 0.00149 0.00358 -0.01691 -0.07807 -0.04479 0.03309
27 0.03145 -0.03274 -0.03484 -0.02301 -0.02099 -0.04522
28 -0.00474 0.05896 -0.06081 -0.02676 -0.02931 -0.04758
29 0.00370 0.00302 -0.02064 -0.08208 -0.05677 0.03481
30 0.03295 -0.02988 -0.04132 -0.01296 0.00603 -0.04934
31 -0.01305 0.06689 -0.01813 -0.03121 -0.02676 -0.06129
32 -0.00216 0.00371 0.00339 -0.08705 -0.06454 0.03129
33 0.02512 -0.03968 -0.02808 -0.02550 -0.03222 -0.03850
34 -0.02477 0.05555 -0.01340 -0.02503 -0.01900 -0.05062
35 0.00988 0.00133 -0.04658 -0.07586 -0.04386 0.03864
36 0.04278 -0.02031 -0.03859 -0.03223 -0.04236 -0.05481
37 -0.04681 0.02031 -0.01694 -0.01154 -0.00290 -0.02107
38 -0.00350 -0.00066 -0.06421 -0.05904 0.03078 0.07065
39 0.03782 -0.01735 -0.04183 -0.02780 -0.02138 -0.05187
40 -0.05001 0.01096 0.00310 -0.00401 0.00122 -0.03203
41 -0.00114 -0.00073 -0.08332 -0.05730 0.05341 0.08585
42 0.03850 -0.01131 -0.03927 -0.03354 -0.04116 -0.05711
43 -0.04226 0.02792 -0.03776 -0.01834 -0.00627 -0.00741
44 -0.00088 -0.00302 -0.07069 -0.06492 0.01231 0.08509
45 0.03888 -0.00856 -0.05179 -0.02767 -0.00700 -0.05550
46 -0.01473 0.05301 -0.02992 -0.02355 -0.02129 -0.04758
47 -0.00193 -0.00387 0.07499 -0.08439 -0.02919 0.00280
48 -0.00727 -0.06334 -0.01403 -0.00861 -0.00062 -0.01740
49 -0.00955 0.04391 -0.00273 -0.02567 -0.01336 -0.04760
50 0.00363 -0.01675 0.11171 -0.08715 -0.01950 0.00403
51 -0.01933 -0.07094 0.00166 -0.01373 -0.01449 -0.00590
52 -0.00668 0.06903 -0.06444 -0.02445 -0.03512 -0.05578
53 -0.00328 0.00123 0.06930 -0.09404 -0.05955 0.00577
54 -0.00302 -0.06101 -0.02380 -0.00118 0.01798 -0.02280
55 -0.09905 -0.01481 -0.00091 0.00109 0.01007 -0.00638
56 0.01133 0.00779 0.01736 -0.02644 0.10357 -0.04370
57 -0.01438 -0.06852 -0.01443 -0.00643 0.00024 -0.01683
58 -0.12077 -0.03163 0.00368 0.00678 0.01708 0.00325
59 0.03438 0.03982 0.00886 -0.01474 0.12325 -0.02446
60 0.00089 -0.05672 -0.01742 -0.00974 -0.00132 -0.02277
61 -0.09520 -0.01376 -0.00064 0.00014 0.01096 -0.00958
62 0.01505 -0.01359 0.03053 -0.03020 0.11247 -0.08204
63 -0.04037 -0.08933 -0.00840 -0.00018 0.00651 -0.00661
7 8 9 10 11 12
Frequency 55.92 60.33 64.73 94.82 123.91 135.85
1 0.00020 0.00225 -0.00795 0.00514 -0.01594 0.04614
2 -0.00410 -0.00277 -0.02177 -0.01466 0.08172 0.03471
3 -0.00025 -0.01120 -0.00932 -0.00459 -0.01370 0.01982
4 0.00144 -0.00181 -0.00678 0.00545 -0.01166 0.04148
5 -0.00527 0.00608 -0.01133 -0.03725 0.08824 0.03401
6 -0.00063 -0.00858 -0.01024 -0.00530 -0.01484 0.02100
7 0.00200 -0.00095 -0.00676 0.00607 -0.00870 0.03608
8 -0.00667 0.01449 -0.00371 -0.03749 0.08793 0.02539
9 -0.00169 -0.00361 -0.01095 -0.00573 -0.01616 0.01804
10 0.00248 -0.00365 -0.00355 0.00972 -0.00716 0.04243
11 -0.00283 0.00745 0.00664 -0.03883 0.09768 0.02565
12 -0.00274 -0.00172 -0.01295 -0.00643 -0.01747 0.01923
13 0.00239 -0.00371 -0.00270 0.01125 -0.00774 0.04305
14 0.00201 0.00045 0.01634 -0.01740 0.09814 0.02129
15 -0.00331 -0.00044 -0.01539 -0.00795 -0.02079 0.02242
16 0.00648 -0.00733 -0.00253 0.00759 -0.00515 0.03132
17 -0.00841 0.01019 0.00002 -0.05049 0.06162 0.01866
18 0.00069 -0.00407 -0.01242 -0.00759 -0.01693 0.01838
19 0.00605 -0.00593 -0.00258 0.00870 -0.00394 0.02859
20 -0.01245 0.02827 0.00028 -0.07479 0.01459 0.00668
21 0.00039 -0.00942 -0.01091 -0.00754 -0.01262 0.01165
22 0.00691 -0.00230 -0.00506 0.00792 -0.00723 0.03635
23 -0.00326 0.01109 -0.00056 -0.04971 0.05603 0.02430
24 0.00148 -0.01005 -0.01005 -0.00374 -0.00865 0.01207
25 -0.01052 -0.01414 0.00123 0.01082 0.00292 0.01257
26 -0.02783 0.07135 0.00070 -0.12361 -0.10796 -0.03757
27 -0.01089 -0.01296 -0.00885 -0.00802 -0.01335 -0.00030
28 0.02576 0.00735 -0.00013 -0.00257 -0.05276 0.04977
29 -0.03554 0.08481 0.00063 -0.14182 -0.14503 -0.05416
30 0.02612 -0.03699 -0.00945 0.03079 0.05601 0.06094
31 -0.04031 -0.03143 0.00486 0.01708 0.03546 -0.01935
32 -0.07654 0.07641 0.00273 -0.14995 -0.13197 -0.10733
33 -0.02500 0.00313 -0.01005 -0.02988 -0.05277 -0.02660
34 -0.02625 -0.02435 0.00178 0.01829 0.02915 -0.00349
35 0.01419 0.08906 -0.00163 -0.13517 -0.15344 0.01025
36 -0.03951 -0.00645 -0.00521 -0.02377 -0.04034 -0.04166
37 0.00774 -0.00263 -0.00445 0.01131 -0.01354 0.04190
38 0.01438 -0.00994 0.01279 0.01512 0.00551 0.00520
39 0.01060 -0.00668 -0.01007 0.02085 0.03266 -0.02459
40 -0.01624 -0.00792 -0.00953 -0.04426 -0.02228 0.08261
41 -0.05001 -0.12610 0.03436 0.02300 -0.02814 -0.00906
42 0.07202 0.08232 -0.02212 0.04760 0.06345 -0.03771
43 0.03546 0.00510 0.00088 0.07188 -0.01329 0.00811
44 0.09305 0.08413 0.00470 0.06743 -0.01013 0.00595
45 -0.04456 -0.09185 0.00281 0.01698 0.04929 -0.05161
46 0.01290 -0.01614 -0.00090 -0.01180 -0.01451 -0.01107
47 -0.00650 -0.01595 -0.00773 0.01701 0.00880 -0.00081
48 -0.00449 0.00085 -0.01349 0.00343 -0.01522 0.04541
49 0.09445 -0.06864 -0.00973 -0.02089 -0.04437 -0.02328
50 0.09955 -0.08502 -0.02081 0.00882 -0.03021 -0.01444
51 -0.05491 0.02050 -0.01576 0.07407 -0.02575 0.08439
52 -0.06014 0.02699 0.01056 -0.02310 0.00142 -0.04570
53 -0.10753 0.02680 -0.00273 0.08801 -0.00106 -0.01003
54 0.04770 -0.01641 -0.01386 -0.05855 0.00007 0.03983
55 0.00036 0.00242 -0.00819 0.00389 0.00866 -0.03423
56 -0.00996 0.02583 -0.00505 0.00542 -0.01173 -0.00938
57 -0.00275 -0.00144 -0.01146 -0.00780 -0.00772 -0.01985
58 -0.00258 0.00488 -0.01675 0.00253 0.02387 -0.10024
59 -0.02721 0.02047 -0.17400 0.02607 -0.06234 -0.02742
60 -0.00217 -0.00285 -0.01375 -0.00561 -0.02016 0.01783
61 0.00095 0.00310 0.00011 0.00543 0.00420 -0.02929
62 0.00516 0.04008 0.16480 0.02667 -0.06369 -0.01880
63 -0.00488 0.00155 -0.01039 -0.01101 0.01127 -0.09521
13 14 15 16 17 18
Frequency 182.16 183.28 193.38 289.64 317.07 320.50
1 0.00805 0.00917 0.01698 -0.01110 -0.08863 0.02248
2 -0.09195 0.20054 -0.02901 -0.10657 -0.05047 0.02640
3 -0.02491 -0.00754 0.00066 0.00481 0.04467 0.01050
4 0.01109 0.00687 0.01149 -0.00280 -0.04391 0.02159
5 -0.05586 0.12259 -0.01806 -0.06783 -0.02740 0.01256
6 -0.02521 -0.00751 0.00289 0.00004 0.02135 0.00908
7 0.01693 0.00261 0.01153 -0.00539 -0.04867 0.01190
8 -0.01746 -0.00211 0.00149 -0.12856 0.00953 0.00466
9 -0.02481 -0.01106 0.01135 -0.00753 -0.02449 0.02092
10 0.02032 -0.00139 0.00614 -0.00491 -0.01102 -0.01314
11 0.02378 -0.12619 0.02125 -0.06493 0.03828 -0.01042
12 -0.02078 -0.01145 0.01352 -0.00447 -0.04465 0.02065
13 0.02182 -0.00632 0.00688 -0.00698 -0.00995 -0.01545
14 0.04020 -0.21190 0.03606 -0.10219 0.06908 -0.01752
15 -0.02001 -0.01231 0.01914 -0.00166 -0.08283 0.05315
16 0.01474 0.00449 0.00086 0.00163 0.02818 -0.04180
17 0.03468 -0.07816 0.01176 0.07895 0.00134 -0.00544
18 -0.02116 -0.01044 0.01639 -0.00146 -0.02802 -0.00366
19 0.01854 0.00692 -0.00005 0.00538 0.03403 -0.02686
20 0.03373 0.01134 -0.00608 0.10272 -0.00773 -0.00051
21 -0.02581 -0.00865 0.00223 0.00231 0.03142 0.01296
22 0.01410 0.00912 0.01134 0.00693 0.00435 0.02605
23 -0.01843 0.08764 -0.01588 0.07618 -0.01256 -0.00371
24 -0.02334 -0.00296 -0.00427 0.00423 0.05195 0.00263
25 0.02088 -0.01374 -0.06917 0.00011 0.07975 -0.04679
26 0.08269 0.02401 -0.00914 -0.06521 -0.00018 0.01084
27 -0.02236 -0.02113 -0.04025 -0.00636 0.06099 0.00589
28 0.02894 -0.11208 -0.53887 -0.09020 -0.05848 0.01312
29 0.09742 0.03256 0.01259 -0.13101 0.01098 0.01208
30 -0.05864 -0.09191 -0.32472 0.11800 -0.03639 0.03003
31 0.01767 0.00295 0.06789 0.03770 0.16006 -0.07861
32 0.10940 0.11307 0.40539 -0.11867 0.15076 -0.04056
33 -0.00334 0.02748 0.15288 -0.06990 0.10722 -0.00704
34 0.01842 0.02685 0.13641 0.04285 0.14169 -0.07294
35 0.08417 -0.06099 -0.44509 -0.13142 -0.15037 0.07263
36 -0.00097 -0.02296 -0.02610 -0.07237 0.11183 -0.01016
37 0.01210 0.00331 0.01377 0.00901 0.02480 0.07690
38 -0.01446 0.01710 -0.00105 0.03360 0.00526 -0.00884
39 0.03571 0.02407 -0.00041 0.01196 0.02063 0.00638
40 -0.04031 0.03698 -0.00195 0.05432 0.08816 0.07904
41 0.01022 -0.03406 0.00666 -0.00995 0.00665 -0.00853
42 0.04828 0.04172 0.00388 0.01617 -0.01835 0.00554
43 0.05523 -0.04227 0.03247 -0.04090 -0.01328 0.10440
44 -0.04148 -0.03562 0.01171 0.00068 0.03117 -0.01403
45 0.09482 0.03922 0.00130 0.00464 -0.03518 0.03236
46 -0.04521 -0.00438 0.01232 -0.01021 -0.00366 -0.04865
47 -0.00179 -0.02173 0.00078 0.03499 -0.01082 0.00416
48 0.00883 -0.00663 0.01250 0.00013 -0.03512 -0.05881
49 -0.05350 0.02971 0.00861 -0.03860 -0.00747 -0.04690
50 -0.01024 0.02733 -0.00621 -0.00667 -0.01168 0.00428
51 0.03943 0.04313 -0.00880 -0.03666 0.02129 -0.11145
52 -0.10592 -0.04784 0.03026 0.01232 -0.07778 -0.02840
53 -0.05314 0.01004 -0.00634 -0.00337 -0.02454 0.01677
54 0.02597 -0.04941 0.02609 0.04002 -0.05384 -0.06120
55 0.01440 0.00611 -0.00648 0.00220 -0.02995 -0.00996
56 -0.00126 0.00027 -0.00055 -0.03547 0.00193 0.00170
57 -0.03452 -0.01202 0.00272 -0.00866 -0.00253 0.03899
58 0.00972 0.00866 -0.02731 0.01348 0.03120 -0.03951
59 0.01277 -0.01283 0.00124 0.03854 -0.00172 -0.00182
60 -0.03117 -0.01428 0.01494 -0.01109 -0.03964 0.05708
61 0.01560 0.00668 -0.00510 0.00537 -0.03639 -0.00871
62 0.00764 0.01751 -0.00404 0.03861 -0.00363 -0.00242
63 -0.04514 -0.00957 -0.02103 -0.00028 0.07751 0.02208
19 20 21 22 23 24
Frequency 347.47 357.46 375.82 470.89 478.06 541.02
1 0.03966 -0.07654 0.01295 0.02058 0.00532 -0.08689
2 -0.01382 -0.00466 -0.18773 0.12563 -0.15335 -0.15461
3 -0.05662 -0.02229 0.01714 -0.02479 -0.07472 -0.01577
4 -0.00034 -0.04498 0.01248 0.00019 -0.00980 -0.05648
5 0.00012 -0.00016 -0.09067 0.02230 -0.05357 -0.06498
6 -0.03763 -0.04022 0.01892 -0.01711 -0.06524 -0.03186
7 -0.01159 -0.06020 0.01923 -0.00108 -0.01250 -0.03482
8 -0.00802 0.00624 -0.00258 -0.05135 -0.00039 0.12984
9 0.02356 -0.03832 0.01264 0.00031 -0.00697 -0.01350
10 0.03569 -0.05306 0.03116 0.02047 -0.05577 -0.04676
11 -0.00789 0.01076 0.08664 0.01884 0.05525 -0.07847
12 -0.01259 -0.02449 0.00616 -0.00533 0.02392 -0.02632
13 0.03392 -0.05089 0.03733 0.02591 -0.04977 -0.05381
14 -0.02423 0.01530 0.18504 0.12035 0.15453 -0.21555
15 -0.05492 -0.06053 0.00892 -0.02099 0.04746 -0.06918
16 0.04845 -0.00005 0.01940 0.01018 -0.07171 -0.00096
17 0.01959 -0.00066 -0.03760 -0.02652 -0.09334 -0.00767
18 -0.02551 0.01532 -0.00533 -0.00861 0.01391 -0.00352
19 0.04577 -0.00452 0.00926 0.02241 -0.05765 0.01747
20 0.03551 -0.00083 0.00037 -0.14904 0.00195 0.03731
21 -0.07363 -0.00624 0.00311 -0.04800 -0.03662 -0.02122
22 0.00164 0.01548 0.00659 0.00145 -0.01258 -0.01291
23 0.02261 -0.00111 0.03671 -0.02784 0.09656 -0.06112
24 -0.05632 -0.01108 0.01911 -0.01330 -0.06687 0.00139
25 0.06069 -0.08873 -0.08750 0.03804 0.06524 0.02302
26 -0.00150 0.00722 0.00592 0.01059 -0.00397 -0.00268
27 -0.08850 -0.05882 -0.05740 -0.06236 0.03923 -0.04226
28 0.04156 -0.00006 -0.03605 0.12847 0.05420 -0.00688
29 -0.01698 0.00438 0.00342 0.08194 -0.00345 -0.02874
30 -0.05648 -0.00821 -0.02602 -0.19944 0.03294 0.01127
31 0.06930 -0.18392 -0.19114 -0.00602 0.19904 0.03186
32 -0.01460 -0.09807 -0.07483 0.07295 0.05785 -0.03031
33 -0.10422 -0.06302 -0.03953 0.01198 -0.01431 -0.06722
34 0.06914 -0.12945 -0.11237 -0.00572 0.07301 0.03851
35 -0.01578 0.12183 0.09349 0.07699 -0.07351 -0.02635
36 -0.09491 -0.13326 -0.15284 0.01048 0.17866 -0.06445
37 -0.00788 0.05353 -0.01446 -0.00000 0.02083 -0.00004
38 -0.00184 -0.00664 0.04019 0.03616 0.04894 -0.01136
39 -0.02355 0.00755 0.03656 0.04310 -0.03848 0.05232
40 -0.03940 0.06252 0.03730 0.06767 0.03035 0.05499
41 -0.00684 -0.00174 0.01127 0.00995 -0.02789 0.01910
42 -0.00266 -0.00143 0.03144 0.02862 0.01104 0.00410
43 0.01319 0.06709 -0.08686 -0.07013 0.02063 -0.02815
44 -0.01399 -0.01362 0.00238 0.01700 -0.01035 0.02586
45 0.00311 0.02357 0.02103 0.01358 0.01927 0.00222
46 0.02078 0.03209 0.02413 -0.03567 -0.03079 -0.00958
47 -0.00276 0.00065 -0.04068 0.03956 -0.04669 0.00793
48 -0.00448 0.04373 -0.03100 0.02064 0.03400 0.01076
49 0.01675 0.02930 0.04432 -0.05624 0.02246 -0.01316
50 -0.00860 -0.00224 -0.01570 0.01539 0.02594 0.00955
51 0.02800 0.06132 0.01945 -0.04985 0.01972 -0.00348
52 -0.00953 0.04663 -0.01907 0.02033 0.02694 0.00922
53 -0.01267 0.00558 0.00244 0.01346 0.00907 0.00567
54 -0.01022 0.04652 -0.08662 0.07006 0.01246 0.02544
55 -0.04504 -0.04216 0.01327 -0.00444 0.00825 0.03913
56 -0.00397 0.00036 -0.00047 -0.01772 0.00002 0.06941
57 0.07957 -0.02659 0.01117 0.00304 0.00531 0.02351
58 -0.05818 0.02643 -0.00729 -0.00214 -0.01099 -0.00896
59 0.00354 -0.00124 0.00463 0.00666 0.00235 -0.02642
60 0.08873 -0.07155 0.02549 0.00294 0.01685 0.05501
61 -0.04634 -0.05128 0.01629 -0.00367 0.00979 0.04504
62 0.00151 0.00095 -0.00472 0.00654 -0.00217 -0.02699
63 0.10601 0.05823 -0.01335 0.00733 -0.01876 -0.04298
25 26 27 28 29 30
Frequency 547.80 658.88 668.44 717.72 740.87 758.12
1 0.11167 -0.01982 -0.15126 -0.02552 0.00879 -0.02682
2 -0.17441 0.10944 -0.13525 -0.16704 -0.03047 -0.24922
3 0.01311 0.03523 0.09112 0.03904 0.09124 0.00881
4 0.06613 -0.03756 -0.05181 -0.03353 -0.00981 0.01562
5 -0.06138 0.04843 -0.00318 -0.03181 -0.00181 0.00881
6 0.04193 0.04247 0.03946 0.04541 0.10148 -0.01027
7 0.05559 -0.03650 -0.03983 -0.03673 0.00831 0.02353
8 0.08725 -0.04493 0.00070 0.03667 0.00267 0.08055
9 0.03650 0.05863 -0.02153 0.06530 0.00799 -0.03283
10 0.07225 -0.01848 0.00724 -0.03434 0.07550 0.00052
11 -0.04230 0.04694 0.00561 -0.03101 -0.00390 0.00928
12 0.04589 0.05974 -0.06067 0.05860 -0.05069 -0.01952
13 0.06577 -0.01661 0.01791 -0.04351 0.07447 -0.01329
14 -0.08764 0.10362 0.14105 -0.17363 0.01059 -0.24735
15 0.09828 0.05276 -0.16942 0.05198 -0.03096 0.00631
16 0.00099 -0.01065 0.05613 0.00769 -0.02608 -0.01292
17 -0.06295 -0.03508 -0.11031 0.09352 -0.01199 0.04182
18 0.01184 0.04832 -0.00042 0.05001 -0.10549 -0.01749
19 0.00793 0.02093 0.08001 0.00099 -0.05395 -0.00278
20 0.02703 0.08231 -0.00440 -0.10060 -0.00095 -0.03582
21 -0.01266 -0.02842 0.04795 -0.00533 -0.03338 0.00019
22 0.01007 -0.03873 0.03008 -0.03113 -0.10853 0.02543
23 0.01464 -0.03776 0.10825 0.09049 0.02605 0.03971
24 0.00068 0.02708 0.05748 0.01540 0.02900 0.00441
25 0.01666 0.06054 0.00079 0.03406 -0.01187 -0.00336
26 -0.00175 0.00904 0.00004 -0.01637 0.00043 -0.00842
27 -0.02118 -0.09621 -0.00569 -0.05425 -0.01496 0.00488
28 -0.01222 0.00787 -0.04167 0.12751 0.00421 0.04368
29 -0.01989 -0.03152 0.00328 0.06043 0.00269 0.02838
30 0.01190 -0.01301 -0.03470 -0.19849 -0.01214 -0.06721
31 0.02279 0.07558 -0.12035 -0.00309 0.01527 -0.01967
32 -0.01759 -0.02821 -0.02461 0.06152 0.00477 0.02888
33 -0.03715 -0.13332 0.06163 0.02664 -0.03322 0.04120
34 0.02908 0.08483 0.00696 -0.01605 -0.02009 -0.02591
35 -0.02240 -0.02982 0.03277 0.06256 0.00087 0.02818
36 -0.03882 -0.12479 -0.13958 0.01780 0.02134 0.04114
37 -0.00450 -0.01372 0.00650 -0.00449 -0.04793 0.00412
38 0.01123 -0.06687 -0.02099 0.02712 -0.00818 -0.05975
39 -0.00557 0.05075 -0.03196 -0.04292 -0.00191 0.05179
40 -0.01365 0.01442 -0.05705 -0.00445 0.03981 -0.00794
41 0.00217 0.01093 -0.00383 -0.02616 -0.03937 0.02935
42 0.00950 -0.02628 -0.01794 -0.01408 -0.04587 -0.00028
43 -0.01647 0.02293 0.03514 0.03280 0.04816 -0.00546
44 -0.00307 0.02323 -0.02478 -0.00774 0.03509 0.00677
45 0.00182 -0.00709 -0.02380 0.01573 0.04810 -0.02683
46 -0.04579 -0.04090 -0.02372 0.04421 -0.01901 -0.05158
47 -0.01366 -0.06540 0.02028 0.02219 0.01211 -0.05639
48 0.02118 0.03193 0.02184 -0.01178 -0.03998 0.01848
49 -0.02226 0.02010 -0.03961 0.01520 -0.01845 0.00733
50 0.02026 0.00835 0.00795 -0.02994 0.03525 0.02651
51 -0.04748 -0.02476 -0.04310 -0.00739 0.05536 0.00652
52 0.00985 -0.00203 -0.00446 -0.03295 0.05673 0.02491
53 0.02383 0.02537 0.02380 -0.00193 -0.03846 0.00687
54 0.01863 -0.02423 0.04169 -0.02613 0.01788 -0.00672
55 -0.05294 -0.00486 0.01551 -0.01166 0.00548 0.00379
56 0.04488 -0.03862 0.00050 -0.00271 -0.00228 -0.15890
57 -0.03699 0.00223 0.01044 0.01571 0.00370 -0.01697
58 0.01644 0.04069 0.00315 0.04764 0.00612 -0.02440
59 -0.01538 0.01043 -0.00019 0.00095 0.00019 0.04855
60 -0.09438 -0.01930 0.02582 -0.01465 0.01005 0.00758
61 -0.07265 -0.00264 0.02341 -0.01328 0.01154 0.01735
62 -0.01438 0.01180 -0.00182 0.00347 -0.00010 0.04663
63 0.05106 -0.04539 -0.01198 -0.04862 -0.00220 0.02650
31 32 33 34 35 36
Frequency 790.23 794.83 810.85 842.72 914.69 947.50
1 -0.06810 -0.01627 -0.04978 0.00853 0.03033 0.04288
2 0.13614 0.00090 0.01290 0.00520 -0.01650 -0.21126
3 0.06792 0.03258 0.14963 -0.01879 -0.07461 0.05942
4 -0.02164 0.01811 0.04310 -0.00901 0.01235 0.09150
5 -0.01030 -0.00986 0.00164 0.00089 0.00181 0.03348
6 0.03907 0.01258 0.09329 -0.00842 -0.06290 0.03360
7 -0.01564 0.01689 0.02646 -0.02742 0.01014 0.05046
8 -0.00345 -0.07975 0.01102 0.00048 -0.00186 -0.03206
9 -0.01493 -0.03121 -0.04051 0.04453 0.00394 -0.08437
10 0.01250 -0.02057 -0.10326 0.01695 -0.05146 -0.06997
11 0.01024 -0.00864 0.00932 -0.00030 0.00381 0.03761
12 -0.03870 -0.00567 0.00715 0.00077 0.04058 -0.06225
13 0.00570 -0.02257 -0.10950 0.01730 -0.05364 -0.08620
14 -0.12805 0.01481 0.02225 0.00239 -0.00051 -0.17848
15 -0.08857 0.04753 0.12290 -0.01881 0.08174 -0.02137
16 0.01731 -0.02290 -0.06142 -0.01488 0.01812 -0.03291
17 0.07488 0.07914 -0.03104 0.00033 -0.00179 -0.01294
18 -0.01082 -0.00978 0.00332 -0.03688 0.05676 -0.03531
19 0.02959 -0.00717 -0.01558 -0.00167 0.07648 -0.01144
20 -0.00302 -0.03831 0.01653 0.00149 -0.00285 0.00417
21 0.01943 0.00166 0.01888 -0.00104 0.04867 0.01706
22 -0.00367 0.02328 0.02293 0.03305 0.06414 0.04948
23 -0.06863 0.08494 -0.03095 -0.00295 -0.00509 -0.01857
24 0.02328 0.01639 0.05043 -0.00140 -0.00591 0.01019
25 0.00992 0.01116 0.05558 -0.00641 0.02579 0.00975
26 -0.00096 -0.01417 0.00227 -0.00061 -0.00187 -0.00122
27 -0.00123 -0.02018 -0.09037 0.00936 0.01278 -0.01721
28 -0.01645 0.07521 0.04602 -0.00649 -0.04641 0.02013
29 0.00321 0.03698 -0.00597 -0.00157 0.00332 0.00417
30 -0.02420 -0.11377 -0.06833 0.01090 -0.03529 -0.02684
31 -0.05806 -0.00382 0.07345 0.00137 -0.13683 0.01609
32 -0.00610 0.04125 0.00146 -0.00058 -0.02758 0.00781
33 0.04289 0.02877 -0.10414 0.00372 0.11151 -0.01728
34 0.01567 -0.02311 0.05895 -0.00531 0.04122 0.00677
35 0.01327 0.03948 -0.00124 -0.00072 0.03387 0.00598
36 -0.07713 0.03198 -0.09526 0.00363 -0.17339 -0.01052
37 0.01727 0.00884 0.04305 0.07491 -0.07754 -0.03983
38 0.11154 -0.08198 0.03860 -0.00174 0.00513 -0.00306
39 -0.09188 0.05589 -0.03435 0.00469 -0.00839 0.00302
40 -0.00480 -0.01608 -0.02301 -0.02488 0.00543 0.00303
41 -0.03252 0.03385 0.01275 0.04991 -0.05036 -0.02058
42 0.02124 -0.00294 0.03614 0.05726 -0.05952 -0.02593
43 -0.00465 0.00340 -0.01185 -0.01844 -0.00020 -0.00745
44 -0.03128 0.00521 -0.03666 -0.04906 0.04918 0.02845
45 0.02247 -0.03396 -0.02293 -0.06200 0.06151 0.03138
46 -0.08720 -0.04887 0.02372 -0.03758 -0.04417 0.01607
47 -0.11455 -0.06571 0.04779 0.00165 0.00115 -0.00587
48 0.05170 0.00881 -0.05118 -0.06180 -0.07044 0.03687
49 0.02019 0.01084 -0.01869 -0.03502 -0.04976 0.02061
50 0.03482 0.02772 0.00571 0.05003 0.05597 -0.02213
51 -0.00943 0.01554 0.03487 0.04959 0.03766 -0.01566
52 0.02365 0.02664 0.01842 0.06104 0.05805 -0.02501
53 0.03007 0.00128 -0.03647 -0.05061 -0.05494 0.02928
54 -0.01421 -0.01616 0.00020 -0.01192 -0.02983 0.02107
55 0.00655 0.01879 0.02402 -0.04275 -0.00231 -0.04081
56 0.00713 0.13577 -0.01916 0.00100 -0.00041 0.01948
57 0.00004 -0.02064 -0.04082 0.07057 -0.00194 0.07052
58 -0.00225 -0.03569 -0.04891 0.08940 -0.00354 0.07038
59 -0.00224 -0.03644 0.00746 -0.00449 0.00065 -0.00848
60 0.00785 -0.00641 -0.00916 0.02031 -0.00823 0.04073
61 0.01033 0.01300 0.03259 -0.06029 -0.00888 -0.07049
62 -0.00249 -0.03891 0.00329 0.00322 0.00079 -0.00019
63 0.00115 0.02698 0.03860 -0.06923 0.00196 -0.04181
37 38 39 40 41 42
Frequency 957.43 958.51 1052.84 1057.86 1095.06 1184.34
1 0.10159 -0.00074 -0.14727 -0.01153 0.48568 0.14707
2 0.73520 -0.20649 0.05002 -0.02968 -0.06953 -0.00327
3 -0.00639 0.02170 0.09488 0.01883 -0.15656 -0.10554
4 0.02991 0.02525 0.00290 0.00260 0.08169 0.00222
5 -0.13185 0.03317 -0.00647 0.00148 0.00414 -0.00047
6 0.01416 0.01074 0.01072 0.01159 0.05620 -0.02976
7 0.01910 0.01283 -0.01628 -0.00285 -0.03707 -0.07427
8 0.06131 0.04060 0.00045 -0.00133 -0.00586 0.00099
9 -0.02808 -0.01381 -0.00658 0.00496 0.06119 0.12356
10 -0.03567 -0.02564 0.01293 -0.01203 -0.08833 0.02593
11 -0.01840 -0.13342 0.00632 0.00229 0.01359 -0.00124
12 -0.02498 -0.01436 -0.00138 0.00345 -0.04604 -0.01490
13 -0.02891 0.02687 0.01699 -0.01463 -0.07922 0.03045
14 0.10752 0.76638 -0.04747 -0.02999 -0.04344 -0.00106
15 -0.02458 -0.05727 -0.17900 0.02371 -0.50821 -0.20162
16 -0.01002 -0.00251 0.06160 -0.00605 0.04831 -0.09258
17 0.00822 0.06028 -0.00640 0.02645 -0.00484 0.00560
18 -0.00844 0.00455 0.06272 -0.00838 0.04435 -0.10226
19 0.00052 -0.00900 -0.01362 0.00589 0.01870 -0.04378
20 -0.00258 -0.00166 -0.00136 -0.11521 -0.00017 0.00140
21 0.01042 0.00085 -0.00771 -0.01753 -0.03026 0.06872
22 0.01204 0.01199 0.08400 0.01089 -0.05652 0.13331
23 0.05759 -0.01697 -0.00040 0.02569 0.00101 -0.00597
24 0.00635 0.00083 0.02784 0.00143 -0.02989 0.03322
25 0.00657 -0.00066 -0.08888 0.00525 -0.01343 0.02031
26 -0.00025 0.00035 0.00647 0.12895 -0.00095 -0.00049
27 -0.00546 -0.00651 -0.05589 0.00593 0.02409 -0.02954
28 -0.00064 0.01178 0.19718 -0.30350 -0.01771 0.03049
29 0.00000 -0.00095 -0.01261 -0.12374 -0.00522 0.01169
30 -0.01131 0.00188 0.13318 0.47219 0.02439 -0.05587
31 -0.00654 0.02475 0.37328 0.05633 -0.02508 0.03854
32 -0.00008 0.00590 0.10475 -0.22920 -0.00092 0.00328
33 0.00301 -0.02095 -0.30808 -0.27757 0.03083 -0.04295
34 0.00728 -0.00249 -0.10778 0.21093 -0.01530 0.02539
35 0.00661 -0.00349 -0.12662 -0.23059 0.00367 0.00733
36 -0.02471 0.01871 0.45928 -0.20388 0.02832 -0.06625
37 -0.01190 -0.00764 -0.02215 -0.00395 0.00756 -0.00769
38 -0.02651 0.00653 0.00741 -0.00497 -0.00774 -0.00021
39 0.01597 -0.00297 -0.00554 0.00520 0.00531 -0.00328
40 -0.00633 0.00223 -0.00868 -0.00189 0.00617 -0.01298
41 -0.00354 -0.00464 -0.01735 0.00043 0.01188 -0.01667
42 -0.01578 -0.00264 -0.02017 -0.00274 0.01308 -0.02178
43 0.00341 -0.00379 -0.00314 0.00324 0.00105 -0.01298
44 0.01058 0.00516 0.01186 -0.00131 -0.00510 0.01801
45 0.00267 0.00788 0.01523 -0.00267 -0.00844 0.02059
46 0.00140 -0.01341 -0.01560 -0.00289 -0.00835 0.00660
47 -0.00489 -0.02583 -0.00569 -0.00464 -0.00578 -0.00003
48 0.01079 0.00989 -0.01822 0.00570 -0.00616 0.00492
49 0.00681 0.01308 -0.02108 0.00360 -0.01436 0.02473
50 -0.00553 -0.00091 0.01952 -0.00016 0.01338 -0.01933
51 -0.00332 0.00109 0.00250 0.00060 0.00179 0.00121
52 -0.00577 0.00037 0.01264 0.00074 0.00746 -0.01233
53 0.00830 0.00566 -0.01291 -0.00120 -0.00703 0.01794
54 0.00529 -0.00581 -0.01056 -0.00420 -0.00649 0.02133
55 -0.01332 -0.00818 -0.00053 0.00125 0.00981 0.00692
56 -0.03692 -0.02382 0.00081 0.00286 0.00228 -0.00056
57 0.01974 0.01046 -0.00110 -0.00166 -0.01564 -0.01271
58 0.02129 0.01221 0.00032 -0.00045 -0.01214 -0.01690
59 0.00643 0.00486 -0.00035 -0.00065 0.00046 0.00166
60 0.01392 0.00696 0.00124 -0.00065 -0.01210 -0.02277
61 -0.02030 -0.01186 0.00269 0.00056 0.01614 0.02801
62 0.00959 0.00534 -0.00037 -0.00076 -0.00117 -0.00128
63 -0.01184 -0.00623 -0.00000 -0.00000 0.00572 0.00440
43 44 45 46 47 48
Frequency 1220.87 1225.01 1342.94 1367.84 1379.41 1387.19
1 -0.14077 -0.48161 0.01949 -0.01555 0.01579 0.02457
2 0.02317 0.05122 0.00041 -0.00313 -0.00979 0.00924
3 0.16408 0.30317 -0.00704 0.00346 -0.00154 -0.02090
4 0.01097 0.02380 0.07544 0.00289 -0.01174 -0.00508
5 -0.00317 -0.00542 -0.00299 0.00049 0.00213 -0.00161
6 0.07216 0.02175 -0.03931 -0.00428 0.01203 -0.00402
7 -0.03883 0.03445 -0.09598 -0.01508 0.00731 -0.00543
8 0.00286 -0.00203 0.00494 0.00013 -0.00031 0.00011
9 0.05929 0.02198 -0.05812 0.02641 0.00581 0.00714
10 -0.07025 0.02685 -0.00216 0.00129 0.00610 0.00555
11 0.00075 0.00299 -0.00084 0.00050 -0.00208 -0.00190
12 0.02282 0.01316 0.08303 -0.00202 -0.01562 0.00341
13 -0.08428 0.04841 0.00213 0.00157 0.00698 0.00828
14 0.02247 -0.02943 -0.00013 -0.00390 0.01004 0.00872
15 0.23508 -0.52458 0.01559 0.00668 0.01454 -0.02961
16 0.00358 -0.04007 0.11098 -0.00244 -0.03209 -0.02468
17 -0.00255 0.00316 -0.00549 0.00015 0.00248 0.00154
18 -0.08745 0.06614 -0.03412 0.00559 -0.01260 -0.01972
19 0.09632 -0.06665 -0.12170 0.00673 0.02303 -0.00196
20 0.01266 0.00389 0.00607 -0.00028 -0.00080 0.00461
21 -0.15160 -0.04844 -0.07319 -0.01022 0.01461 -0.00044
22 0.07540 0.03881 0.01882 -0.00643 -0.02065 0.03287
23 -0.00597 -0.00313 -0.00088 0.00036 0.00015 -0.00131
24 -0.03799 -0.06856 0.11366 0.00665 -0.02169 0.01524
25 -0.04527 0.04197 0.03309 -0.00230 -0.00550 0.00340
26 -0.01205 -0.00275 -0.00164 -0.00008 0.00033 0.00069
27 0.06955 0.02915 0.01978 0.00311 -0.00374 -0.00410
28 -0.00654 -0.10582 -0.14909 0.00248 0.00423 0.01894
29 0.00768 0.00542 0.00721 0.00080 0.00147 0.01287
30 0.01944 -0.06456 -0.09200 -0.00171 -0.00202 -0.03042
31 -0.06300 -0.12196 -0.06260 -0.00265 0.02168 -0.03418
32 0.00729 -0.06015 -0.08045 -0.00104 -0.00135 -0.02583
33 0.09356 0.10061 0.02372 0.00205 -0.02403 0.00379
34 -0.05918 0.03403 -0.00083 -0.00085 -0.00945 0.01177
35 0.00555 0.06793 0.08491 -0.00237 -0.00417 -0.02769
36 0.11093 -0.14479 -0.06489 0.00387 0.03248 0.02593
37 -0.01118 -0.00236 0.01993 0.03920 0.12260 -0.13732
38 0.00124 -0.01102 0.00488 0.00064 -0.01001 0.01015
39 0.00357 0.00947 -0.00116 0.00625 0.01352 -0.01653
40 -0.00289 0.00372 -0.01600 -0.01589 -0.04375 0.04956
41 -0.00522 0.00091 -0.01203 -0.01383 -0.03644 0.04014
42 -0.00780 -0.00192 -0.01429 -0.01909 -0.05245 0.05778
43 -0.00546 -0.00932 -0.00466 -0.01432 -0.05000 0.05436
44 0.00592 0.01041 0.00616 0.01288 0.04488 -0.04818
45 0.00579 0.00637 0.00863 0.01278 0.04257 -0.04566
46 0.00091 0.00834 0.00785 -0.02139 0.07719 0.06610
47 0.00003 0.01090 -0.00656 0.00276 0.00083 -0.00037
48 0.01148 -0.00522 0.01884 -0.03135 0.12001 0.10010
49 0.00787 -0.00087 -0.01960 0.02193 -0.07252 -0.06062
50 -0.00577 -0.00054 0.01427 -0.01498 0.04774 0.03963
51 -0.00119 0.00389 -0.00753 0.00483 -0.01634 -0.01450
52 -0.00231 0.00107 0.00517 -0.00407 0.01388 0.01088
53 0.00631 -0.01058 -0.00643 0.01252 -0.04943 -0.03981
54 0.00829 -0.01244 -0.00864 0.01905 -0.07526 -0.06125
55 0.00256 -0.00501 -0.00638 0.09636 -0.00020 0.02928
56 -0.00081 0.00153 0.00022 -0.00091 -0.00034 -0.00023
57 -0.00403 -0.00245 -0.00361 -0.15468 -0.00390 -0.04682
58 -0.00641 0.00190 0.00188 0.04076 0.00102 0.01123
59 0.00083 -0.00056 -0.00032 -0.00430 0.00005 -0.00127
60 -0.01377 -0.00449 0.01263 0.10828 0.00243 0.03241
61 0.01588 -0.00311 0.01261 -0.11697 -0.00085 -0.03452
62 -0.00067 -0.00040 -0.00054 0.00480 0.00019 0.00131
63 -0.00087 0.00260 -0.00414 0.01101 0.00066 0.00403
49 50 51 52 53 54
Frequency 1426.56 1428.92 1477.46 1484.76 1503.51 1578.60
1 0.26945 0.01399 -0.22702 0.04601 0.07507 -0.01106
2 -0.01305 0.00044 0.01501 -0.00328 -0.00798 0.00322
3 -0.07391 -0.02053 0.16832 0.01556 -0.05222 -0.00555
4 -0.05302 -0.00633 0.06962 0.01777 -0.03280 -0.00872
5 0.00170 0.00008 -0.00276 -0.00038 0.00185 0.00010
6 0.09335 -0.00755 -0.00117 0.02736 0.00662 -0.00581
7 -0.07185 0.01574 -0.04342 -0.06194 0.02078 0.00752
8 0.00383 -0.00067 0.00084 0.00314 -0.00067 -0.00029
9 -0.04661 -0.01247 0.07759 -0.03226 -0.02751 0.00577
10 0.06372 -0.00041 -0.03434 0.02913 0.00572 -0.00878
11 -0.00227 -0.00038 0.00261 -0.00190 -0.00009 0.00083
12 -0.08512 0.01667 -0.06165 -0.00278 0.03306 -0.00779
13 0.05679 0.00332 -0.05252 0.02945 0.00936 -0.01029
14 -0.00347 0.00115 0.00527 0.00008 -0.00465 -0.00224
15 0.26957 -0.06856 0.28015 0.06611 -0.09913 -0.00418
16 -0.01611 -0.01407 0.10697 -0.00141 -0.02657 0.02287
17 0.00131 -0.00048 -0.00665 -0.00036 0.00369 -0.00488
18 0.10990 0.00302 -0.02701 0.02826 0.00082 -0.00726
19 -0.05226 0.01704 -0.05554 -0.04079 0.02351 -0.01596
20 0.00342 0.01077 -0.00524 0.00116 -0.01765 0.00072
21 -0.03348 -0.01821 0.10004 -0.01772 -0.03770 -0.01027
22 0.09113 -0.01073 -0.02887 0.02177 0.00969 0.00304
23 -0.00531 -0.00059 0.00055 -0.00058 0.00180 0.00345
24 -0.06210 0.02450 -0.10629 -0.02712 0.02733 0.02521
25 0.02754 -0.05729 -0.00614 -0.02934 -0.03269 -0.00466
26 -0.00042 0.02185 -0.00589 0.00013 -0.04284 -0.00009
27 0.02761 0.08837 0.01145 -0.01548 0.04970 -0.00261
28 -0.17214 0.32276 0.00896 0.51620 -0.07451 0.06540
29 0.03306 0.28482 0.03334 -0.02498 -0.05089 -0.00343
30 -0.16053 -0.46357 -0.08290 0.31681 0.09423 0.04093
31 0.01129 0.13670 0.20331 -0.12686 0.52506 -0.00990
32 -0.14605 -0.30869 0.02555 0.33139 0.33632 0.04374
33 -0.07495 -0.29320 -0.12575 0.31413 -0.09031 0.03730
34 -0.02457 0.18575 -0.00271 0.19460 -0.13449 0.02376
35 0.10400 -0.33133 0.07554 -0.31044 0.38115 -0.03970
36 -0.00432 -0.27194 -0.19674 -0.31800 -0.48172 -0.03359
37 -0.00615 0.00496 -0.01058 0.00243 -0.00464 0.00805
38 -0.01426 0.00354 -0.02663 -0.00042 -0.00874 -0.07699
39 -0.00897 0.00091 -0.01404 0.00760 -0.01536 -0.09821
40 0.00432 -0.00292 0.01687 -0.00165 0.00355 0.02154
41 0.00363 -0.00244 0.01601 -0.00124 0.00407 0.03006
42 0.00310 -0.00279 0.01964 -0.00305 0.00657 0.04172
43 -0.00990 0.00056 -0.00573 -0.00230 -0.00029 -0.02730
44 0.01082 -0.00143 0.00851 0.00171 0.00272 0.03551
45 0.00935 -0.00044 0.00482 0.00131 0.00366 0.03831
46 -0.01119 -0.00122 0.01303 0.01039 0.01575 -0.08379
47 0.01535 0.00144 -0.02707 -0.00422 -0.01067 0.08574
48 -0.00372 -0.00380 0.00180 -0.00164 -0.00312 0.05772
49 0.00597 0.00285 -0.02219 -0.00653 -0.00769 0.04739
50 -0.00514 -0.00208 0.01693 0.00389 0.00506 -0.03561
51 0.00255 0.00085 -0.00542 -0.00079 -0.00019 -0.00076
52 0.00237 -0.00046 -0.00211 -0.00055 -0.00285 0.02011
53 -0.00959 0.00033 0.00860 -0.00013 0.00324 -0.03736
54 -0.01200 0.00145 0.00835 -0.00124 0.00250 -0.04569
55 -0.00553 -0.00178 0.00706 -0.01508 0.00182 0.09715
56 0.00082 0.00022 -0.00179 0.00101 -0.00050 -0.00600
57 -0.00532 0.00410 -0.00858 -0.01052 -0.00172 0.05998
58 0.00614 -0.00063 -0.00107 0.00622 0.00119 -0.02929
59 -0.00070 -0.00005 0.00073 -0.00072 0.00008 0.00328
60 0.01471 -0.00163 -0.00354 0.01352 0.00354 -0.04450
61 0.01261 -0.00059 0.00187 0.01429 -0.00494 -0.05207
62 -0.00095 -0.00003 0.00056 -0.00080 0.00042 0.00292
63 -0.00144 0.00006 -0.00010 -0.00085 0.00050 -0.00544
55 56 57 58 59 60
Frequency 1581.68 1590.97 1641.60 1649.36 3082.18 3129.61
1 -0.04310 -0.07374 0.03062 0.14049 0.02433 0.00504
2 0.00360 -0.00005 -0.00083 -0.00842 -0.00100 -0.00011
3 0.05221 0.04227 -0.08972 -0.03539 0.04322 0.00927
4 0.06140 0.05282 -0.08963 -0.08317 -0.00341 -0.00053
5 -0.00205 -0.00181 0.00306 0.00299 0.00015 -0.00006
6 -0.00506 -0.02963 -0.01159 0.08037 -0.00402 -0.00093
7 -0.06738 -0.02159 0.13661 0.02152 0.00069 0.00005
8 0.00325 0.00060 -0.00701 0.00107 -0.00007 -0.00001
9 -0.04141 0.03071 0.07788 -0.06397 -0.00108 -0.00008
10 0.02400 0.00423 -0.05734 -0.02345 0.00502 0.00106
11 -0.00222 0.00063 0.00415 -0.00032 -0.00026 -0.00014
12 0.05452 -0.05947 -0.05508 0.12553 0.00131 0.00007
13 0.02871 -0.00302 -0.07264 -0.01749 -0.04877 -0.01065
14 -0.00295 -0.00400 0.00184 0.00074 0.00264 0.00068
15 -0.06237 0.09128 0.04509 -0.16640 -0.00248 -0.00043
16 -0.04155 -0.00958 0.07221 0.07413 -0.00014 -0.00010
17 0.00103 -0.00177 -0.00597 -0.00580 0.00007 0.00000
18 -0.01564 0.02642 -0.00505 -0.08775 0.00060 0.00023
19 0.06858 0.00377 -0.07616 -0.03352 -0.00067 0.00040
20 -0.00344 -0.00224 0.00357 0.00028 0.00016 -0.00050
21 0.04028 -0.00345 -0.03756 0.07128 0.00106 -0.00071
22 -0.03368 -0.01976 0.03518 0.03779 -0.00047 -0.00015
23 0.00277 -0.00134 0.00012 -0.00459 0.00008 0.00001
24 -0.02569 0.01773 0.04435 -0.11696 0.00039 0.00019
25 -0.00846 -0.00547 0.00560 0.00368 -0.02279 -0.00896
26 0.00016 -0.00960 -0.00022 0.00055 0.02551 -0.08346
27 -0.00476 0.00800 0.00258 -0.00748 0.04011 0.00890
28 -0.03016 -0.00266 0.04329 0.00770 0.12938 -0.09980
29 0.00102 -0.00318 -0.00082 0.01084 -0.71846 0.51371
30 -0.01723 0.00030 0.02369 -0.02045 -0.26741 0.20368
31 0.04607 0.10141 -0.03557 0.01025 -0.21389 -0.28618
32 -0.01741 0.06361 0.02636 -0.01158 0.22080 0.26191
33 -0.05572 -0.01942 0.05275 -0.01979 -0.28989 -0.38761
34 -0.02955 -0.02445 0.03112 0.00602 0.36168 0.48441
35 0.02039 0.07234 -0.02755 -0.00679 0.18722 0.21934
36 0.06263 -0.09432 -0.06042 -0.00632 0.06896 0.09104
37 -0.00296 -0.01160 0.00675 -0.00197 0.00001 0.00016
38 -0.04852 0.09042 -0.01294 0.03007 0.00022 0.00012
39 -0.05892 0.11207 -0.02121 0.04997 -0.00006 -0.00021
40 0.01777 -0.02518 0.00111 -0.00686 -0.00006 -0.00002
41 0.02197 -0.03460 0.00315 -0.01202 -0.00010 -0.00005
42 0.03043 -0.04728 0.00491 -0.01908 -0.00003 0.00004
43 -0.01455 0.03445 -0.00582 0.00747 0.00005 0.00002
44 0.01996 -0.04320 0.00722 -0.01169 -0.00003 0.00016
45 0.02044 -0.04588 0.00905 -0.01531 -0.00027 -0.00005
46 -0.05064 -0.08334 -0.02511 -0.03876 0.00004 0.00014
47 0.05174 0.08880 0.02148 0.02963 0.00025 0.00013
48 0.02595 0.05982 0.02231 0.02198 -0.00000 -0.00022
49 0.03362 0.04809 0.00942 0.01853 0.00005 -0.00003
50 -0.02480 -0.03627 -0.00683 -0.01280 -0.00011 -0.00005
51 0.00137 0.00009 -0.00190 -0.00253 0.00002 0.00004
52 0.01011 0.02141 0.00718 0.00880 0.00047 0.00015
53 -0.02004 -0.04004 -0.01028 -0.01044 -0.00005 0.00015
54 -0.02330 -0.04998 -0.01326 -0.01220 -0.00020 -0.00004
55 -0.12066 -0.00352 -0.10084 0.01405 -0.00011 0.00002
56 0.00821 0.00455 0.00689 0.00081 0.00031 0.00003
57 -0.07452 0.00463 -0.06358 -0.00410 0.00018 -0.00003
58 0.03816 -0.00232 0.03041 0.00037 -0.00009 -0.00002
59 -0.00385 -0.00174 -0.00296 -0.00071 -0.00013 0.00001
60 0.06004 -0.00460 0.03681 0.00454 -0.00005 0.00002
61 0.06843 0.00583 0.04356 -0.01158 0.00003 -0.00002
62 -0.00485 -0.00224 -0.00339 -0.00007 -0.00017 0.00000
63 0.00489 -0.00031 0.00914 -0.00040 -0.00005 -0.00000
61 62 63
Frequency 3153.51 3238.20 3250.16
1 -0.00906 0.35386 -0.28685
2 0.00015 -0.01239 0.01027
3 -0.01635 0.64999 -0.52462
4 0.00071 -0.03115 0.02559
5 0.00001 0.00114 -0.00105
6 0.00173 -0.05758 0.04521
7 -0.00011 0.00144 -0.00305
8 -0.00000 0.00015 -0.00001
9 -0.00009 -0.00106 -0.00206
10 0.00203 0.05249 0.06378
11 -0.00016 -0.00287 -0.00361
12 -0.00014 0.00226 0.00233
13 -0.02062 -0.59407 -0.74159
14 0.00135 0.03399 0.04226
15 -0.00094 -0.02065 -0.02892
16 0.00003 -0.00107 -0.00153
17 -0.00037 0.00008 0.00021
18 -0.00033 0.00155 0.00172
19 -0.00067 -0.00018 -0.00041
20 0.00004 -0.00008 -0.00005
21 -0.00038 0.00041 -0.00017
22 -0.00028 -0.00107 0.00059
23 0.00038 0.00019 -0.00008
24 0.00019 0.00212 -0.00169
25 -0.07575 0.00140 0.00240
26 0.00340 -0.00020 -0.00011
27 -0.04643 -0.00274 0.00110
28 -0.01990 -0.00795 -0.00134
29 -0.00062 0.04508 0.00456
30 -0.01308 0.01786 0.00128
31 0.33259 0.01847 -0.00848
32 -0.33961 -0.02233 0.00686
33 0.46219 0.02942 -0.01100
34 0.59655 -0.03321 -0.02159
35 0.29862 -0.01832 -0.00983
36 0.10967 -0.00433 -0.00398
37 0.00003 -0.00000 0.00018
38 0.00039 -0.00022 0.00013
39 0.00011 -0.00055 0.00049
40 -0.00003 -0.00013 0.00001
41 -0.00019 0.00011 -0.00006
42 -0.00008 0.00027 -0.00024
43 0.00007 -0.00000 -0.00011
44 0.00004 0.00002 -0.00002
45 -0.00033 0.00009 -0.00005
46 0.00010 0.00036 0.00070
47 -0.00038 -0.00022 -0.00027
48 -0.00006 -0.00027 0.00004
49 -0.00008 -0.00015 -0.00026
50 0.00019 0.00009 0.00010
51 0.00002 0.00024 0.00021
52 -0.00032 -0.00017 0.00001
53 -0.00002 0.00002 0.00003
54 0.00019 0.00006 -0.00006
55 0.00006 0.00016 0.00115
56 0.00001 -0.00015 -0.00058
57 0.00003 -0.00054 0.00070
58 -0.00002 0.00067 -0.00093
59 -0.00001 0.00004 0.00023
60 0.00000 0.00009 -0.00001
61 -0.00001 -0.00018 -0.00019
62 0.00001 0.00010 0.00028
63 -0.00002 -0.00023 -0.00049
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -100.221 || 0.215 0.028 -0.003
2 -62.372 || -0.103 0.014 0.110
3 -29.241 || -0.027 -0.027 -0.037
4 -9.537 || 0.015 0.025 0.052
5 22.170 || -0.055 0.002 0.004
6 30.103 || -0.056 -0.042 -0.052
7 55.917 || -0.096 -0.034 -0.056
8 60.332 || -0.048 0.119 0.001
9 64.727 || -0.032 -0.012 -0.019
10 94.823 || 0.053 -0.360 -0.080
11 123.906 || 0.079 0.266 -0.103
12 135.855 || -0.214 -0.091 -0.088
13 182.156 || 0.236 0.129 -0.238
14 183.284 || -0.083 0.052 -0.173
15 193.380 || -0.089 -0.061 -0.120
16 289.643 || -0.028 -0.251 -0.140
17 317.066 || 0.064 0.037 0.133
18 320.499 || -0.134 0.038 0.104
19 347.468 || 0.205 -0.006 -0.418
20 357.464 || -0.317 0.038 -0.173
21 375.821 || -0.000 0.017 0.019
22 470.886 || 0.121 0.161 -0.204
23 478.058 || -0.036 -0.029 -0.034
24 541.020 || -0.081 -0.207 -0.109
25 547.800 || 0.408 -0.179 0.163
26 658.878 || 0.168 0.118 -0.258
27 668.436 || -0.049 0.052 0.044
28 717.716 || -0.314 -0.025 0.597
29 740.873 || -0.818 0.037 -0.515
30 758.121 || -0.318 -0.585 0.011
31 790.232 || -0.084 0.021 -0.099
32 794.830 || 0.321 -0.188 -0.269
33 810.846 || 0.219 0.175 -0.521
34 842.719 || 0.004 -0.005 0.249
35 914.692 || -0.806 0.014 -0.497
36 947.504 || -0.450 -0.263 0.802
37 957.425 || 0.069 0.407 -0.077
38 958.507 || -0.045 0.282 -0.155
39 1052.839 || -0.072 -0.002 -0.066
40 1057.858 || -0.112 0.178 0.189
41 1095.056 || 0.604 -0.269 -1.129
42 1184.343 || 0.332 -0.120 -0.597
43 1220.872 || -0.206 0.144 0.259
44 1225.013 || -0.641 0.161 -0.228
45 1342.944 || 0.133 -0.013 0.073
46 1367.844 || 1.557 0.042 -2.346
47 1379.414 || 2.268 -0.110 1.443
48 1387.188 || -0.357 0.010 0.201
49 1426.562 || -0.165 -0.076 -0.296
50 1428.920 || 0.291 -0.278 -0.448
51 1477.461 || -0.131 -0.403 0.034
52 1484.758 || 0.490 -0.001 0.351
53 1503.506 || 0.546 -0.468 -0.906
54 1578.605 || 0.186 0.050 0.173
55 1581.685 || -1.887 0.111 -1.199
56 1590.971 || -0.890 2.284 1.676
57 1641.605 || -1.341 0.153 -0.671
58 1649.355 || -0.442 0.745 0.979
59 3082.181 || 0.446 -0.599 -0.775
60 3129.610 || -0.082 -0.289 0.115
61 3153.515 || -0.230 0.000 -0.162
62 3238.202 || -0.437 0.272 0.914
63 3250.165 || -1.348 0.083 -0.679
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -100.221 || 0.002035 0.047 1.984 0.599
2 -62.372 || 0.000987 0.023 0.962 0.291
3 -29.241 || 0.000122 0.003 0.119 0.036
4 -9.537 || 0.000156 0.004 0.152 0.046
5 22.170 || 0.000132 0.003 0.129 0.039
6 30.103 || 0.000327 0.008 0.319 0.096
7 55.917 || 0.000588 0.014 0.573 0.173
8 60.332 || 0.000711 0.016 0.694 0.209
9 64.727 || 0.000068 0.002 0.066 0.020
10 94.823 || 0.006005 0.139 5.854 1.768
11 123.906 || 0.003795 0.088 3.700 1.117
12 135.855 || 0.002675 0.062 2.608 0.788
13 182.156 || 0.005582 0.129 5.442 1.643
14 183.284 || 0.001714 0.040 1.671 0.505
15 193.380 || 0.001129 0.026 1.101 0.332
16 289.643 || 0.003613 0.083 3.522 1.064
17 317.066 || 0.001010 0.023 0.985 0.297
18 320.499 || 0.001306 0.030 1.273 0.385
19 347.468 || 0.009373 0.216 9.137 2.759
20 357.464 || 0.005714 0.132 5.570 1.682
21 375.821 || 0.000027 0.001 0.027 0.008
22 470.886 || 0.003564 0.082 3.474 1.049
23 478.058 || 0.000144 0.003 0.140 0.042
24 541.020 || 0.002651 0.061 2.584 0.780
25 547.800 || 0.009749 0.225 9.504 2.870
26 658.878 || 0.004710 0.109 4.591 1.386
27 668.436 || 0.000304 0.007 0.297 0.090
28 717.716 || 0.019741 0.455 19.244 5.812
29 740.873 || 0.040566 0.936 39.546 11.942
30 758.121 || 0.019226 0.444 18.742 5.660
31 790.232 || 0.000746 0.017 0.727 0.220
32 794.830 || 0.009135 0.211 8.905 2.689
33 810.846 || 0.015175 0.350 14.793 4.467
34 842.719 || 0.002693 0.062 2.625 0.793
35 914.692 || 0.038887 0.897 37.909 11.448
36 947.504 || 0.039695 0.916 38.696 11.686
37 957.425 || 0.007629 0.176 7.438 2.246
38 958.507 || 0.004571 0.105 4.456 1.346
39 1052.839 || 0.000415 0.010 0.404 0.122
40 1057.858 || 0.003468 0.080 3.380 1.021
41 1095.056 || 0.074190 1.712 72.324 21.841
42 1184.343 || 0.020838 0.481 20.314 6.134
43 1220.872 || 0.005631 0.130 5.490 1.658
44 1225.013 || 0.021160 0.488 20.627 6.229
45 1342.944 || 0.001003 0.023 0.978 0.295
46 1367.844 || 0.343744 7.930 335.099 101.195
47 1379.414 || 0.313753 7.239 305.862 92.366
48 1387.188 || 0.007276 0.168 7.093 2.142
49 1426.562 || 0.005235 0.121 5.104 1.541
50 1428.920 || 0.015742 0.363 15.346 4.634
51 1477.461 || 0.007820 0.180 7.623 2.302
52 1484.758 || 0.015756 0.364 15.360 4.638
53 1503.506 || 0.058027 1.339 56.568 17.083
54 1578.605 || 0.002908 0.067 2.835 0.856
55 1581.685 || 0.217201 5.011 211.739 63.942
56 1590.971 || 0.382113 8.816 372.502 112.490
57 1641.605 || 0.098501 2.272 96.024 28.998
58 1649.355 || 0.074049 1.708 72.187 21.799
59 3082.181 || 0.050224 1.159 48.961 14.786
60 3129.610 || 0.004488 0.104 4.375 1.321
61 3153.515 || 0.003426 0.079 3.340 1.009
62 3238.202 || 0.047697 1.100 46.497 14.042
63 3250.165 || 0.099094 2.286 96.602 29.172
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:2.6129D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.24875D+02
2 -4.62012D+00 2.67538D+01
3 1.31121D+02 -4.13393D+00 2.95297D+02
4 -3.58675D+01 9.74027D-01 -3.58617D+01 5.89853D+01
5 1.18689D+00 -1.15127D+01 1.17912D+00 -1.72037D+00 1.15731D+01
6 -3.58985D+01 1.21587D+00 -8.12228D+01 3.22531D+00 -2.97975D-01 6.15166D+01
7 -2.50288D+00 2.05904D-01 -4.29002D-01 -2.77197D+01 7.81247D-01 -4.43997D+00 5.83479D+01
8 3.26590D-01 1.62937D+00 2.85867D-01 7.80300D-01 -5.13103D+00 3.28657D-01 -2.04988D+00 1.13420D+01
9 -7.59127D+00 3.45737D-01 1.52943D+00 4.12135D-01 1.44512D-05 -1.03216D+01 7.72559D+00 -1.02742D+00 5.06770D+01
10 -1.25237D+00 1.42877D-01 6.98434D-01 -2.33364D+00 1.97289D-01 -2.58367D+00 -1.56701D+01 5.85939D-01 -1.06464D+01 6.35290D+01
11 1.17704D-01 1.47156D+00 3.14968D-02 1.40782D-01 5.75607D-01 9.50692D-02 6.87320D-01 -5.16587D+00 8.91804D-01 -2.80279D+00
12 3.92864D-01 2.83864D-02 2.05700D-01 -6.18394D+00 2.93129D-01 2.44739D+00 -5.68146D+00 6.35488D-01 -2.26114D+01 8.76916D-01
13 4.11591D-01 -2.32135D-02 1.40496D+00 -1.02364D+00 2.58669D-01 1.53910D-01 -2.88067D+00 2.75942D-01 -5.91660D-01 -9.96330D+01
14 2.04008D-02 1.94900D-01 -1.64825D-01 7.34208D-02 1.45863D+00 4.16079D-02 2.37523D-01 1.65719D+00 -2.50023D-02 4.93302D+00
15 -1.37949D+00 5.65436D-02 5.91245D-01 -4.86660D-01 8.40915D-02 -1.49634D+00 -7.67776D+00 4.30436D-01 1.86744D+00 -3.38305D+00
16 -2.11680D-01 -2.18837D-02 1.08833D-01 -4.13741D+00 1.54770D-01 2.04417D+00 4.75989D+00 -9.40567D-02 2.50425D+00 -1.59789D+01
17 -2.77308D-03 -1.57810D-01 -1.13507D-01 3.26345D-01 -1.57503D-01 -1.62078D-01 -4.01532D-01 3.01642D-01 -1.00937D-01 6.62379D-01
18 1.36802D-01 9.98302D-03 1.31670D-03 2.37103D+00 -4.33266D-02 -1.39769D+00 -1.81099D+00 -1.73856D-02 -5.27744D+00 1.07833D+01
19 -5.40916D-01 7.80375D-03 8.70746D-01 5.26363D+00 -1.03266D-01 -1.42347D+00 -3.84392D+00 1.95303D-01 -2.62098D+00 -2.23697D+00
20 6.27594D-02 1.59549D+00 -8.26838D-02 -2.48882D-01 4.88005D-01 1.48344D-01 1.22855D-01 -2.35986D-01 1.82325D-01 7.55866D-02
21 1.00384D+00 -2.51728D-02 -6.21370D-01 2.14825D+00 1.34798D-02 -4.47614D+00 -2.63494D+00 1.18794D-01 -1.20580D+00 2.32973D+00
22 3.49785D+00 4.69687D-01 -3.09067D+00 -1.36429D+01 -6.17284D-02 9.57149D+00 -2.99013D+00 2.08415D-01 2.11912D+00 -1.59787D-01
23 -3.52400D-02 1.70996D+00 2.24714D-01 1.94886D-02 -5.06848D+00 -3.83538D-01 2.31748D-01 2.78998D-01 9.53021D-02 -3.69145D-03
24 4.15030D+00 -1.05558D-01 -4.86467D+00 4.42954D+00 -1.68875D-01 -2.36517D+01 6.37429D+00 -4.90862D-01 2.48628D+00 5.20628D-02
25 1.00220D-01 2.34847D-02 -5.18934D-01 -2.87905D-01 -4.83948D-02 -3.43486D-01 -6.24641D-03 -1.65559D-02 4.85524D-02 -2.62541D-01
26 6.84838D-02 -1.67103D-02 1.89196D-01 2.11547D-02 4.82935D-01 1.98027D-02 9.59982D-02 -3.26863D-02 -1.56889D-01 4.41001D-02
27 1.27975D-01 -1.05494D-02 1.21654D-01 -5.45711D-02 3.74680D-03 -6.98540D-02 7.07949D-02 1.45073D-02 -1.05989D-01 -3.60378D-01
28 -5.24997D-02 -2.88395D-02 9.57290D-02 -7.43538D-02 -1.17145D-01 5.68368D-02 1.34996D-01 -1.22926D-03 1.24157D-01 -1.48118D-01
29 3.74137D-01 -9.31933D-04 1.23396D+00 7.14566D-01 -1.60823D-01 -1.95929D-01 -4.30452D-01 2.95261D-02 6.35457D-01 -1.41061D-01
30 6.37014D-01 -1.32023D-01 7.35320D-01 1.76736D-01 3.56550D-01 -2.53222D-01 1.82643D-02 -1.42741D-02 1.16385D-01 -2.70784D-02
31 -1.24397D-01 -4.33660D-02 4.91638D-01 5.53707D-01 1.99629D-01 4.80258D-02 -1.23341D-01 1.62360D-02 2.76117D-01 -1.03890D-01
32 -4.21655D-01 -4.39632D-02 -9.14412D-01 -1.65561D-01 4.35937D-02 -1.96574D-01 2.23256D-02 -1.06247D-02 -1.74876D-01 -3.35856D-02
33 8.01780D-01 -1.08016D-01 9.07149D-01 5.02460D-02 -1.37612D-01 -2.43543D-01 -2.39723D-01 3.96836D-02 2.76368D-01 -5.64193D-02
34 -1.39093D-01 -3.28847D-02 -5.10411D-01 -4.31390D-01 8.05546D-02 1.07666D-01 2.67324D-01 -5.37136D-02 -3.90213D-01 1.92938D-02
35 -4.26967D-01 -3.88977D-02 -8.16197D-01 -2.49626D-01 1.36831D-02 1.72550D-01 1.12581D-01 -1.20799D-02 -7.95508D-02 2.11141D-01
36 3.75805D-01 3.00771D-02 3.90238D-01 7.43848D-02 -1.50837D-01 -1.51797D-02 8.56534D-02 -5.73012D-03 -1.38487D-01 2.62768D-01
37 2.42629D-01 -4.67402D-01 -6.21382D-01 -2.86967D+00 4.39023D-01 1.14595D+00 4.98155D-01 5.79566D-02 3.19703D-01 1.19394D-01
38 3.56005D-01 -1.00280D+00 -5.25882D-01 -3.04826D-01 -3.12163D-02 8.21795D-02 1.50575D-01 6.20430D-01 -4.00241D-02 -1.95625D-02
39 6.00883D-01 9.95234D-02 -5.51598D-01 2.33698D+00 -1.38863D-01 9.25522D-01 3.80129D-01 -3.62212D-02 -4.94111D-01 -1.71541D-02
40 -6.76845D-01 -2.25538D-01 -1.01124D-01 -1.98109D-01 -2.02305D-01 -1.39895D-01 -2.16130D-02 4.98748D-02 1.87411D-02 -5.63597D-02
41 -1.44087D-01 1.54783D-02 1.69601D-01 2.49955D-01 1.48054D-02 -1.73744D-01 -7.87467D-02 -4.57710D-02 -2.19436D-02 -6.97699D-03
42 -1.84036D-01 -5.60950D-02 6.04702D-01 3.56030D-01 -4.76358D-02 -4.33179D-01 -1.48502D-01 3.40506D-02 7.40033D-02 -1.85938D-02
43 6.09458D-02 3.58079D-01 -1.31390D-01 -2.89669D-01 9.01300D-02 -3.40968D-01 -1.61300D-01 -1.28405D-01 6.81312D-02 -6.73548D-02
44 -2.45485D-01 -1.78712D-01 2.03849D-01 2.54870D-01 1.06443D-01 1.46851D-01 -5.88873D-02 -1.44350D-02 -9.01781D-02 1.30869D-02
45 -4.69248D-02 -3.23367D-01 1.76273D-01 -1.04986D-01 5.51349D-02 6.24115D-02 2.69374D-02 6.90449D-02 6.00723D-02 1.77863D-03
46 -1.25900D-01 -1.38493D-02 -1.71099D-01 -1.50369D-01 -4.55293D-02 1.26599D-01 -1.40793D-02 1.87718D-02 6.34754D-01 1.57213D+00
47 -5.29477D-03 -1.00665D-01 -2.93783D-02 4.83737D-03 -8.68644D-02 6.03205D-03 -7.27753D-03 6.32118D-01 -1.64126D-01 1.33249D-02
48 -2.10988D-01 7.23501D-02 -3.80388D-01 1.35478D-02 1.52949D-02 9.20599D-02 5.83316D-01 -8.62207D-02 2.45301D-02 -1.07241D+00
49 -5.17348D-02 2.18731D-02 4.73878D-02 2.75452D-02 3.23659D-02 -5.83463D-02 1.91330D-02 -5.18735D-02 -1.58612D-01 -2.62085D-01
50 1.72377D-02 8.14534D-03 -2.00600D-02 -2.11298D-02 -5.20586D-03 1.76064D-02 3.60842D-02 -4.68174D-02 8.92698D-02 6.72792D-02
51 -5.94669D-02 1.95797D-02 -5.27813D-02 -1.83566D-01 1.66538D-03 1.18610D-02 -1.17481D-02 -2.99813D-02 9.32770D-02 -8.66379D-02
52 -5.74162D-02 4.74156D-02 -1.62113D-01 2.64476D-02 4.79204D-03 -1.95829D-02 1.53279D-01 -1.72232D-02 -8.93358D-02 -2.88676D-01
53 -5.23146D-02 -4.57535D-03 -2.34664D-02 -3.93810D-02 5.46399D-04 1.33347D-02 8.44813D-02 -2.74462D-02 3.80405D-02 -2.02035D-01
54 -2.68245D-02 -1.87293D-02 -6.57623D-03 4.28876D-02 -3.44513D-02 -1.38079D-01 -4.70485D-02 1.53812D-01 -1.62843D-01 -3.88103D-01
55 1.14077D-01 -3.76009D-01 -2.31095D-01 -1.26090D+00 -6.28196D-02 2.51708D+00 -8.12480D+00 -2.19518D-02 2.18661D-01 1.58847D+00
56 3.08085D-01 -1.16351D+00 3.06812D-01 5.23127D-02 -9.65143D-02 -8.96256D-02 2.18767D-01 -6.30516D+00 3.45852D-02 -1.81850D-01
57 -1.07431D+00 -1.61376D-01 -4.81911D-01 1.94211D+00 -1.30354D-01 -3.40429D-02 1.62718D-01 -4.51668D-02 -8.41696D+00 1.11416D+00
58 6.92376D-01 1.04174D-01 1.37737D+00 -4.29390D-01 3.98417D-02 2.59707D-01 1.44162D+00 5.09547D-02 -8.08233D-02 -1.71249D-01
59 -2.25947D-01 -5.33713D-02 -2.19221D-01 -3.27394D-03 6.87511D-02 -2.36807D-02 -8.17158D-02 1.43139D+00 1.78107D-01 4.18601D-02
60 4.79557D-01 1.74092D-01 -5.37494D-01 -4.49826D-01 8.07188D-02 4.13975D-03 -1.20299D+00 2.25720D-01 -4.97761D+00 5.45341D-01
61 3.02212D-01 1.27296D-01 -2.51085D-01 1.47934D-01 1.53158D-02 4.31765D-01 -4.15482D+00 2.42156D-01 1.59224D+00 -1.29577D-01
62 -1.85734D-01 1.64755D-01 -1.59292D-01 4.26438D-02 1.72319D-01 -2.14516D-02 1.83902D-01 1.42851D+00 -1.10495D-01 5.45510D-02
63 9.07153D-02 7.42150D-03 -1.49448D-01 -1.26837D-01 2.10388D-02 -3.63642D-01 2.74225D+00 -1.00996D-01 4.96055D-01 1.60904D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.16776D+01
12 -7.30820D-01 5.69964D+01
13 4.93343D+00 -3.18770D+00 3.66565D+02
14 -1.18150D+01 2.02556D-01 -1.94424D+01 2.76783D+01
15 -9.92592D-02 -1.68378D+01 1.15798D+01 2.46110D-01 5.46830D+01
16 7.27335D-01 5.58699D+00 -2.80415D+00 -6.82811D-02 7.13830D+00 5.33967D+01
17 -5.12379D+00 2.32724D-01 1.72558D-01 1.75012D+00 -3.99491D-01 -3.36506D+00 1.31889D+01
18 -7.68080D-02 -2.12128D+01 -1.00897D-02 -4.21227D-01 1.51560D+00 -6.55102D+00 9.55245D-01 4.91041D+01
19 -2.61851D-02 5.84644D+00 1.19604D-01 1.57170D-01 6.82576D-01 -2.33036D+01 6.49726D-01 -1.26408D+00 5.10702D+01
20 4.86841D-01 -2.45391D-01 2.22041D-01 1.58548D+00 -6.96909D-03 4.29290D-01 -5.37688D+00 -9.43545D-02 -1.12665D+00 1.50214D+01
21 -1.90044D-01 2.99985D+00 5.52000D-01 5.80130D-02 -1.28512D+00 3.02868D+00 -4.80097D-01 -1.03152D+01 -4.46184D-01 -1.09369D+00
22 -4.72996D-02 3.74285D-01 9.17210D-02 2.38528D-03 3.08752D-02 -2.16471D+00 -2.26774D-04 -2.55161D+00 -1.21336D+01 6.67651D-01
23 -1.45127D-01 -2.23518D-01 -8.76918D-02 -1.57775D-01 -1.19527D-03 1.81337D-01 3.05118D-01 2.57785D-01 6.90879D-01 -5.40064D+00
24 6.84971D-02 -5.39690D+00 -5.00448D-02 2.51120D-02 -1.08779D-01 -6.33954D+00 3.40012D-01 2.29770D+00 -2.53049D+00 4.81479D-01
25 7.58866D-02 -8.44914D-02 -8.03487D-02 4.12051D-03 1.76351D-01 -1.85465D+00 1.52041D-01 2.32770D+00 -9.85569D+00 -9.86863D-02
26 4.73665D-01 1.87941D-02 -1.90840D-01 -1.17913D-02 -2.53280D-02 1.68995D-01 5.51020D-01 -3.10592D-02 -7.24131D-01 -6.01736D+00
27 9.19127D-02 -1.19393D-01 -4.18198D-01 -1.14937D-02 2.59962D-01 1.46448D+00 1.67423D-01 4.84415D-01 3.70555D+00 2.76948D-01
28 -2.94401D-01 -2.07626D-01 2.45277D-01 1.13824D-01 1.47414D-01 -1.94086D-01 -3.22167D-01 2.40685D-01 -1.59872D+00 4.63536D+00
29 -1.08349D-01 -7.59564D-01 -1.42328D+00 8.50157D-02 2.55295D-02 2.87199D-01 -2.07114D-02 -2.96478D-01 7.38031D-01 1.40485D+00
30 2.46542D-01 -4.34221D-01 -6.23408D-01 1.44024D-02 6.62662D-03 -7.27435D-03 1.00411D-01 -2.35542D-01 1.70518D+00 -7.35964D+00
31 9.44089D-02 -3.26951D-01 1.23624D-01 -3.96679D-02 3.73710D-03 2.35118D-01 -2.35140D-01 -2.83884D-01 3.20053D+00 -3.27637D+00
32 4.86300D-03 3.52392D-01 8.43463D-01 -8.91201D-02 5.15922D-02 -2.29107D-01 1.21252D-01 1.27486D-01 1.37332D-01 -4.05125D-01
33 -1.32068D-01 -6.02157D-01 -6.09128D-01 7.57464D-02 1.34180D-01 -2.29395D-01 -3.01813D-01 -1.50552D-01 -3.77547D+00 3.75056D+00
34 1.25595D-02 1.46192D-01 1.15593D+00 7.95263D-02 1.06027D-01 -2.65513D-01 -2.92762D-01 7.86625D-01 -5.26005D+00 -1.55639D+00
35 3.55599D-02 2.29879D-02 7.66860D-01 -9.53691D-02 7.69611D-04 -3.31043D-01 1.60795D-01 1.64316D-01 6.79930D-01 -5.02315D-01
36 -2.90684D-01 9.14383D-02 -8.00321D-02 6.66627D-03 -2.60595D-01 2.05517D-01 -4.46216D-02 -1.35266D+00 8.14905D+00 3.96756D+00
37 -7.61107D-03 -1.14980D-01 -2.58827D-01 -3.18274D-02 -1.90475D-02 2.67842D-01 9.11209D-02 -1.52367D-01 -1.30238D+00 -1.51122D-01
38 -8.94547D-02 1.03784D-02 5.17671D-02 -1.00384D-01 7.94430D-02 -1.44653D-01 5.52549D-01 6.65950D-02 1.58151D-01 -9.70480D-02
39 4.31831D-02 -2.14976D-01 -2.54849D-02 2.97320D-02 1.29182D-01 -2.90553D-01 -8.08287D-02 -4.16820D-01 -2.49035D+00 7.14390D-02
40 -4.04902D-03 -1.19931D-01 1.31403D-02 5.15679D-03 -8.05282D-02 -1.27893D-01 9.39472D-02 -1.12413D-01 -4.59152D-01 -9.25501D-02
41 -1.45062D-03 2.83246D-02 -3.25258D-02 2.80845D-02 -3.50874D-02 3.76066D-02 -5.90861D-02 -8.28662D-02 -1.39516D-01 1.19087D-01
42 -3.69204D-02 4.07121D-02 -4.50227D-03 5.45899D-04 -3.43565D-02 2.59182D-03 8.13181D-02 -8.76221D-03 -2.60075D-02 3.52936D-03
43 2.87597D-02 1.39343D-01 4.25302D-02 2.57968D-02 1.72101D-02 1.82655D-02 -3.94483D-02 -4.38627D-02 -9.06569D-02 1.13254D-01
44 -6.27296D-03 1.45948D-02 2.42068D-02 -1.64307D-02 -2.71608D-02 1.00921D-01 -3.70719D-02 -1.49328D-02 -1.89325D-01 1.91500D-02
45 -2.43406D-02 -1.19928D-02 1.35993D-02 -6.54469D-02 -1.32763D-02 4.39984D-02 9.50367D-02 3.84117D-02 1.07215D-01 -3.85173D-02
46 -1.93952D-01 9.07254D-02 -5.39439D-01 3.95556D-02 7.54902D-01 -8.58317D+00 -3.28123D-01 -4.29869D-01 -1.33198D+00 2.09798D-01
47 -2.37829D-02 4.57099D-01 3.48205D-01 -1.01844D+00 -6.18767D-01 -7.31981D-01 -5.68323D+00 4.18544D-01 -1.42770D-01 -9.59563D-02
48 -2.16087D-01 -3.43927D+00 -2.54539D-01 4.25352D-01 8.92734D-02 -5.69285D-02 5.00749D-01 -8.74397D+00 -1.39213D+00 2.46076D-01
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55 5.02866D-02 -1.25418D-01 7.35698D-02 -1.88704D-02 6.04898D+01
56 8.22949D-02 1.21623D-01 -2.59092D-01 -2.59304D-01 -2.71278D+00 1.69071D+01
57 8.11621D-02 3.05377D-02 3.68854D-02 6.00838D-02 9.66414D+00 -1.48855D+00 5.07319D+01
58 3.24529D-02 1.40082D-02 -1.47139D-02 4.94389D-02 -1.51430D+01 7.38029D-01 -1.04003D+01 1.74953D+01
59 -3.80055D-02 -2.89985D-02 8.66777D-02 7.30678D-02 9.82973D-01 -5.31204D+00 1.18165D+00 -1.04122D+00 1.92276D+00
60 -6.43529D-02 -9.35952D-03 -7.75099D-02 -1.29825D-01 -1.04953D+01 1.00126D+00 -2.90688D+01 1.46243D+01 -1.32152D+00 3.19474D+01
61 1.29001D-02 4.94829D-02 -5.36942D-02 -1.93182D-02 -3.42893D+01 1.32966D+00 -3.49120D-01 -4.61889D+00 3.52358D-01 -4.00444D+00
62 -2.51525D-02 -7.32543D-02 1.48020D-01 1.89437D-01 1.73714D+00 -5.32583D+00 3.34651D-01 2.60204D-01 1.67636D+00 6.62563D-02
63 -4.09849D-02 -9.92093D-03 -1.15427D-02 -3.46930D-02 -9.81686D-02 1.23859D-01 -8.77667D+00 -5.49423D+00 2.30381D-01 6.44691D-02
61 62 63
----- ----- ----- ----- -----
61 4.04465D+01
62 -1.88648D+00 1.94094D+00
63 2.67358D+00 -2.57774D-01 8.45961D+00
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445361920222 192.860328196293 93.644246078818
192.860328196293 6484.648319133667 -65.761471162242
93.644246078818 -65.761471162242 3318.019522121125
Rotational Constants
--------------------
A= 0.018486 cm-1 ( 0.026596 K)
B= 0.017325 cm-1 ( 0.024927 K)
C= 0.009265 cm-1 ( 0.013329 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 84.600 kcal/mol ( 0.134818 au)
Thermal correction to Energy = 93.103 kcal/mol ( 0.148370 au)
Thermal correction to Enthalpy = 93.695 kcal/mol ( 0.149313 au)
Total Entropy = 118.087 cal/mol-K
- Translational = 42.143 cal/mol-K (mol. weight = 227.0178)
- Rotational = 32.649 cal/mol-K (symmetry # = 1)
- Vibrational = 43.295 cal/mol-K
Cv (constant volume heat capacity) = 48.851 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 42.892 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 -0.00
1 0.02435 -0.03426 0.03848 0.06263 0.01269 -0.00039
2 0.00325 -0.01626 -0.05619 0.03530 -0.03718 -0.07292
3 -0.00598 -0.05379 -0.00377 -0.04467 -0.01107 -0.00128
4 0.03602 -0.03142 0.02988 0.04633 0.00959 0.00120
5 0.00422 -0.00667 -0.02754 0.02180 -0.04121 -0.06112
6 -0.01229 -0.05516 0.00138 -0.03606 -0.00946 -0.00194
7 0.03685 -0.03092 0.03033 0.04465 0.01019 0.00060
8 0.00738 0.00282 0.00069 0.00247 -0.01999 -0.07949
9 -0.02924 -0.05881 0.01535 -0.01300 -0.00523 -0.00357
10 0.05181 -0.02709 0.01999 0.02342 0.00675 0.00216
11 0.00865 0.01514 0.03748 -0.01491 -0.02492 -0.06461
12 -0.03745 -0.06038 0.02267 -0.00203 -0.00354 -0.00378
13 0.05239 -0.02657 0.02091 0.02195 0.00764 0.00133
14 0.01112 0.02248 0.05929 -0.02992 -0.00825 -0.07913
15 -0.05067 -0.06306 0.03404 0.01579 -0.00055 -0.00456
16 0.06602 -0.02394 0.00846 0.00410 0.00215 0.00481
17 0.00665 0.01780 0.04554 -0.01253 -0.05186 -0.03056
18 -0.02823 -0.05842 0.01503 -0.01455 -0.00582 -0.00295
19 0.06625 -0.02424 0.00703 0.00439 0.00111 0.00570
20 0.00342 0.00874 0.01860 0.00650 -0.07458 -0.01009
21 -0.01101 -0.05476 0.00069 -0.03794 -0.01003 -0.00144
22 0.05059 -0.02817 0.01813 0.02649 0.00493 0.00387
23 0.00232 -0.00352 -0.01801 0.02336 -0.06778 -0.02714
24 -0.00364 -0.05332 -0.00578 -0.04782 -0.01161 -0.00114
25 0.08208 -0.02012 -0.00366 -0.01818 -0.00234 0.00720
26 0.00130 0.01186 0.02803 0.00870 -0.10366 0.02684
27 -0.00129 -0.05204 -0.00546 -0.05185 -0.01370 0.00143
28 0.08448 -0.02563 -0.02695 -0.01095 -0.01966 0.02212
29 0.00078 0.01313 0.03187 0.00867 -0.11160 0.03724
30 0.00125 -0.05806 -0.02685 -0.04822 -0.00146 -0.01838
31 0.09273 -0.01429 -0.00009 -0.03870 0.00369 0.00089
32 0.00237 0.02043 0.05362 -0.00391 -0.10492 0.03460
33 -0.00804 -0.05001 0.01037 -0.04642 -0.01886 0.01145
34 0.08115 -0.01746 0.00719 -0.02189 0.00579 0.00017
35 -0.00089 0.00442 0.00590 0.02304 -0.11687 0.03716
36 0.01042 -0.04617 -0.00524 -0.07140 -0.02322 0.01282
37 0.04874 -0.02914 0.01764 0.02998 0.00399 0.00488
38 -0.00104 -0.01412 -0.04955 0.04448 -0.08951 -0.00898
39 0.01446 -0.04966 -0.02138 -0.07220 -0.01568 -0.00011
40 0.03931 -0.02737 0.03894 0.03608 0.01762 -0.00615
41 -0.00202 -0.02335 -0.07713 0.05761 -0.08622 -0.01964
42 0.02063 -0.04387 -0.01335 -0.08541 -0.02597 0.01411
43 0.05648 -0.03183 -0.00420 0.02712 -0.01058 0.01688
44 -0.00258 -0.01297 -0.04604 0.04734 -0.10883 0.01489
45 0.02187 -0.05282 -0.04149 -0.07715 -0.00818 -0.01395
46 0.08154 -0.02015 -0.00291 -0.01761 -0.00192 0.00688
47 0.00816 0.03119 0.08551 -0.03180 -0.05568 -0.01624
48 -0.03781 -0.06050 0.02285 -0.00149 -0.00337 -0.00395
49 0.08361 -0.01522 0.01118 -0.02820 0.00964 -0.00344
50 0.01041 0.03785 0.10531 -0.04542 -0.04053 -0.02944
51 -0.04997 -0.05852 0.04640 0.01009 -0.00936 0.00894
52 0.09096 -0.02238 -0.02581 -0.02290 -0.01679 0.01899
53 0.00710 0.03466 0.09594 -0.03285 -0.07326 0.00725
54 -0.03308 -0.06423 0.00500 -0.00281 0.00476 -0.01799
55 0.02144 -0.03448 0.04233 0.06586 0.01478 -0.00194
56 0.00946 -0.00027 -0.00867 0.00036 0.00859 -0.11581
57 -0.03878 -0.06099 0.02284 0.00013 -0.00259 -0.00488
58 0.00849 -0.03780 0.05126 0.08424 0.01775 -0.00328
59 0.00825 -0.01128 -0.04153 0.01612 0.01204 -0.12794
60 -0.03103 -0.05948 0.01600 -0.01025 -0.00422 -0.00461
61 0.02275 -0.03385 0.04245 0.06349 0.01527 -0.00250
62 0.01225 0.00840 0.01712 -0.01701 0.02672 -0.13109
63 -0.05373 -0.06415 0.03532 0.02041 0.00105 -0.00615
7 8 9 10 11 12
P.Frequency 55.34 57.84 62.07 92.26 116.90 133.59
1 0.00151 0.00322 0.00386 0.00395 0.01915 0.03671
2 -0.00298 -0.00744 0.01515 -0.01013 -0.06890 0.05940
3 0.00181 -0.00453 0.00075 -0.00927 0.02096 0.01358
4 0.00152 0.00076 0.00286 0.00342 0.01274 0.03265
5 0.00281 0.00054 0.00604 -0.03164 -0.07484 0.05990
6 0.00157 -0.00281 0.00107 -0.00932 0.02219 0.01440
7 0.00125 0.00154 0.00230 0.00432 0.00783 0.02818
8 0.00927 0.00971 -0.00116 -0.03212 -0.07605 0.05011
9 0.00011 -0.00047 -0.00019 -0.00851 0.01893 0.00963
10 0.00345 0.00058 0.00152 0.00699 0.01259 0.03614
11 0.00236 0.00318 -0.00896 -0.03344 -0.08487 0.05228
12 -0.00045 -0.00016 0.00054 -0.00840 0.01779 0.00955
13 0.00354 0.00050 0.00083 0.00852 0.01370 0.03666
14 -0.00505 -0.00087 -0.01836 -0.01349 -0.08596 0.04680
15 -0.00240 -0.00021 0.00256 -0.00927 0.02080 0.01171
16 0.00197 0.00010 0.00175 0.00399 0.01019 0.02734
17 0.00814 0.00124 0.00086 -0.04409 -0.05384 0.03578
18 -0.00196 0.00013 0.00113 -0.01029 0.01907 0.00968
19 0.00274 0.00100 0.00135 0.00532 0.00814 0.02504
20 0.02029 0.01748 0.00008 -0.06766 -0.01394 0.01066
21 0.00075 -0.00298 0.00089 -0.01170 0.01636 0.00551
22 -0.00025 0.00354 0.00229 0.00524 0.00995 0.03012
23 0.00264 0.00472 -0.00263 -0.04349 -0.04737 0.04050
24 0.00094 -0.00281 0.00075 -0.00812 0.01462 0.00787
25 0.01753 -0.01227 -0.00213 0.00701 -0.00188 0.01187
26 0.05614 0.05419 0.00260 -0.11532 0.08693 -0.06777
27 0.01175 -0.00997 -0.00095 -0.01247 0.01401 -0.00627
28 -0.00660 0.02536 0.00206 -0.00650 0.04972 0.02422
29 0.07021 0.06473 0.00317 -0.13292 0.11714 -0.09386
30 -0.03545 -0.01860 -0.00026 0.02461 -0.03964 0.06785
31 0.03870 -0.04145 -0.00734 0.01411 -0.03728 -0.00617
32 0.10563 0.03889 -0.00079 -0.13990 0.09851 -0.13476
33 0.03251 -0.00023 0.00042 -0.03363 0.04659 -0.04038
34 0.02730 -0.02958 -0.00403 0.01468 -0.02612 0.00710
35 0.02462 0.09045 0.00749 -0.12752 0.13277 -0.04177
36 0.04412 -0.01436 -0.00424 -0.02763 0.02792 -0.05302
37 -0.00176 0.00337 0.00192 0.00862 0.01739 0.03351
38 -0.02713 -0.01109 -0.01597 0.01905 -0.00291 0.00615
39 -0.00293 0.00329 -0.00004 0.01585 -0.02966 -0.01377
40 0.01902 -0.00797 0.00723 -0.04620 0.03302 0.06974
41 -0.01765 -0.14157 -0.04166 0.01914 0.03086 -0.01757
42 -0.02189 0.10639 0.01507 0.04793 -0.06429 -0.01674
43 -0.02549 0.01833 -0.00311 0.06835 0.01129 0.00109
44 -0.06317 0.10194 -0.00305 0.07672 0.00832 0.00133
45 0.01389 -0.09486 -0.01729 0.00633 -0.04657 -0.03360
46 -0.00187 -0.00222 0.00079 -0.01749 0.01064 -0.01386
47 -0.00820 -0.02752 0.01444 0.02145 -0.00796 0.00278
48 0.00183 0.00099 0.00219 0.00169 0.02296 0.03484
49 -0.09782 -0.01538 0.01385 -0.03211 0.03778 -0.03378
50 -0.13377 -0.04593 0.03304 0.00619 0.02744 -0.02111
51 0.04901 -0.00855 0.00535 0.07539 0.04052 0.06746
52 0.08708 0.00880 -0.01445 -0.02551 -0.01269 -0.04106
53 0.09864 -0.03595 0.00849 0.09704 -0.00226 -0.00839
54 -0.04870 0.01204 0.00172 -0.06258 0.00805 0.03407
55 -0.00156 0.00047 -0.00299 0.00437 -0.03775 -0.03667
56 0.01806 0.02253 0.00120 0.00944 0.01216 -0.01190
57 -0.00114 -0.00063 -0.00263 -0.00936 -0.00346 -0.02503
58 -0.00207 -0.00107 0.00021 0.00441 -0.07648 -0.09784
59 0.03580 0.00808 0.17265 0.02883 0.05225 -0.04631
60 0.00072 0.00013 0.00297 -0.00840 0.02331 0.00825
61 -0.00141 0.00209 -0.01064 0.00558 -0.03030 -0.03301
62 0.00688 0.04748 -0.16723 0.03097 0.06812 -0.03114
63 -0.00316 -0.00165 -0.00979 -0.01072 -0.04921 -0.09375
13 14 15 16 17 18
P.Frequency 182.88 183.04 191.63 289.41 316.49 320.74
1 0.00233 0.01088 0.01893 -0.00997 -0.09251 0.01018
2 0.22006 -0.02652 0.01236 -0.10582 -0.05666 0.01711
3 0.00084 -0.02623 -0.00564 0.00351 0.04539 0.01499
4 -0.00012 0.01453 0.01261 -0.00294 -0.04736 0.01295
5 0.13330 -0.01499 0.00872 -0.06736 -0.03124 0.00797
6 0.00081 -0.02709 -0.00330 -0.00045 0.02253 0.01148
7 -0.00584 0.01895 0.01164 -0.00531 -0.04936 0.00180
8 0.00146 -0.01552 0.00012 -0.12875 0.00641 0.00574
9 -0.00363 -0.02855 0.00484 -0.00760 -0.02665 0.01895
10 -0.00963 0.02062 0.00453 -0.00479 -0.00944 -0.01344
11 -0.13066 -0.01370 -0.00555 -0.06518 0.03739 -0.00404
12 -0.00577 -0.02435 0.00739 -0.00444 -0.04527 0.01261
13 -0.01486 0.02046 0.00404 -0.00682 -0.00785 -0.01561
14 -0.21866 -0.02471 -0.00932 -0.10251 0.06790 -0.00734
15 -0.00833 -0.02395 0.01404 -0.00071 -0.08695 0.03586
16 -0.00175 0.01697 0.00050 0.00149 0.03235 -0.03476
17 -0.08639 0.01097 -0.00272 0.07898 0.00300 -0.00346
18 -0.00570 -0.02507 0.01040 -0.00165 -0.02536 -0.00957
19 -0.00041 0.02165 0.00011 0.00509 0.03627 -0.01931
20 0.00109 0.03696 0.00016 0.10308 -0.00598 -0.00045
21 -0.00026 -0.02753 -0.00331 0.00153 0.03201 0.01436
22 0.00059 0.01809 0.01243 0.00615 -0.00127 0.02475
23 0.08875 0.00998 0.00706 0.07685 -0.01179 -0.00449
24 0.00560 -0.02314 -0.00912 0.00351 0.05395 0.00880
25 -0.00547 0.02468 -0.07171 -0.00017 0.08566 -0.02896
26 0.00085 0.08617 -0.00207 -0.06445 -0.00145 0.00822
27 -0.00380 -0.02339 -0.04710 -0.00718 0.06316 0.01211
28 -0.00401 0.05586 -0.55265 -0.08147 -0.06529 0.00240
29 0.00072 0.09959 0.02025 -0.13031 0.00881 0.01040
30 -0.00295 -0.04534 -0.33873 0.12168 -0.03820 0.01989
31 -0.01540 0.01062 0.06604 0.03390 0.17356 -0.04355
32 -0.00614 0.09018 0.42083 -0.12582 0.15995 -0.01477
33 -0.00285 -0.01301 0.15124 -0.07375 0.11115 0.00635
34 -0.00829 0.01141 0.13829 0.03834 0.15355 -0.04200
35 0.00856 0.11133 -0.44687 -0.12127 -0.16536 0.03917
36 -0.01300 -0.00590 -0.03443 -0.07479 0.11732 0.00507
37 -0.00475 0.01476 0.01306 0.00755 0.01002 0.07729
38 0.01915 -0.00887 0.00495 0.03384 0.00739 -0.00792
39 0.01130 0.03949 0.00618 0.01229 0.01977 0.00933
40 0.04575 -0.02288 0.00170 0.05201 0.07424 0.08856
41 -0.03733 -0.00101 0.00057 -0.01007 0.00817 -0.00789
42 0.02305 0.05549 0.01686 0.01732 -0.02000 0.00327
43 -0.06380 0.04026 0.02325 -0.04244 -0.03432 0.09870
44 -0.02355 -0.05133 0.00307 0.00016 0.03443 -0.00934
45 0.00666 0.09948 0.01569 0.00588 -0.04241 0.02683
46 0.00535 -0.04469 0.00828 -0.00943 0.00175 -0.04854
47 -0.01974 -0.00676 -0.00340 0.03513 -0.01045 0.00263
48 -0.01044 0.00502 0.00939 -0.00039 -0.02493 -0.06406
49 0.04072 -0.04266 0.01209 -0.03799 -0.00273 -0.04765
50 0.03021 -0.00034 0.00053 -0.00689 -0.01143 0.00217
51 0.03114 0.05147 -0.00016 -0.03848 0.03704 -0.10576
52 -0.02064 -0.11710 0.01338 0.01456 -0.07287 -0.04239
53 0.02662 -0.04565 -0.00592 -0.00277 -0.02646 0.01170
54 -0.05827 0.00736 0.01433 0.03972 -0.04177 -0.06937
55 0.00286 0.02047 -0.00363 0.00150 -0.02643 -0.01902
56 0.00002 -0.00008 -0.00180 -0.03557 0.00258 0.00187
57 0.00091 -0.03698 -0.00243 -0.00913 -0.01131 0.04371
58 0.01165 0.02036 -0.02074 0.01146 0.03625 -0.03859
59 -0.01731 0.00907 -0.00113 0.03864 0.00021 -0.00159
60 -0.00518 -0.03609 0.00763 -0.01086 -0.04950 0.05588
61 0.00281 0.02178 -0.00226 0.00473 -0.03305 -0.01883
62 0.01528 0.01234 -0.00102 0.03873 -0.00267 -0.00199
63 0.01225 -0.04271 -0.02223 -0.00228 0.06590 0.04205
19 20 21 22 23 24
P.Frequency 350.08 358.04 375.49 471.30 478.45 540.20
1 0.03676 -0.07781 0.01722 0.02238 0.00412 -0.09743
2 -0.02092 -0.01416 -0.18613 0.12428 -0.15480 -0.13738
3 -0.05836 -0.02059 0.01865 -0.02569 -0.07452 -0.01649
4 -0.00335 -0.04604 0.01603 0.00040 -0.01090 -0.06144
5 -0.00265 -0.00480 -0.08912 0.02203 -0.05370 -0.05933
6 -0.03931 -0.03832 0.02083 -0.01727 -0.06493 -0.03539
7 -0.01367 -0.06143 0.02333 -0.00081 -0.01322 -0.03872
8 -0.00688 0.00599 -0.00184 -0.05110 0.00058 0.12099
9 0.01836 -0.03829 0.01373 0.00037 -0.00652 -0.01578
10 0.03690 -0.05308 0.03298 0.02080 -0.05601 -0.05128
11 -0.00250 0.01502 0.08675 0.01955 0.05351 -0.07514
12 -0.01769 -0.02529 0.00738 -0.00494 0.02427 -0.02945
13 0.03543 -0.05069 0.03893 0.02631 -0.04998 -0.05781
14 -0.01741 0.02660 0.18616 0.12109 0.15101 -0.20692
15 -0.05955 -0.06089 0.01321 -0.01979 0.04701 -0.07888
16 0.05278 -0.00002 0.01802 0.01004 -0.07134 0.00020
17 0.02116 -0.00374 -0.03897 -0.02678 -0.09338 -0.00186
18 -0.02882 0.01420 -0.00593 -0.00875 0.01433 -0.00402
19 0.04944 -0.00482 0.00794 0.02262 -0.05662 0.01790
20 0.03629 -0.00221 -0.00139 -0.14851 0.00360 0.03500
21 -0.07572 -0.00397 0.00478 -0.04895 -0.03659 -0.02047
22 0.00038 0.01490 0.00630 0.00137 -0.01270 -0.01283
23 0.02334 0.00090 0.03729 -0.02719 0.09642 -0.06240
24 -0.05635 -0.00800 0.01975 -0.01385 -0.06625 0.00133
25 0.06500 -0.09121 -0.08365 0.03935 0.06763 0.01941
26 -0.00209 0.00620 0.00485 0.01172 -0.00388 -0.00222
27 -0.09018 -0.05738 -0.05148 -0.06295 0.03928 -0.04273
28 0.04050 -0.00074 -0.03450 0.12892 0.05678 -0.00738
29 -0.01753 0.00378 0.00326 0.08315 -0.00425 -0.02661
30 -0.06056 -0.00694 -0.02339 -0.20082 0.03520 0.00780
31 0.07442 -0.18996 -0.18249 -0.00382 0.20149 0.02618
32 -0.01079 -0.10150 -0.07114 0.07500 0.05587 -0.02844
33 -0.10341 -0.06060 -0.03362 0.01142 -0.01606 -0.06496
34 0.07531 -0.13270 -0.10756 -0.00373 0.07499 0.03392
35 -0.02058 0.12383 0.08838 0.07624 -0.07260 -0.02334
36 -0.09662 -0.13558 -0.14210 0.01085 0.17825 -0.06495
37 -0.01259 0.05277 -0.01627 -0.00043 0.02090 0.00075
38 -0.00107 -0.00374 0.04113 0.03642 0.04851 -0.01246
39 -0.02314 0.01113 0.03614 0.04287 -0.03823 0.05230
40 -0.04359 0.06675 0.03544 0.06662 0.02991 0.05611
41 -0.00605 -0.00069 0.01150 0.01008 -0.02774 0.01890
42 -0.00260 0.00099 0.03185 0.02888 0.01066 0.00260
43 0.00570 0.06142 -0.08966 -0.07028 0.02130 -0.02650
44 -0.01322 -0.01212 0.00328 0.01699 -0.01025 0.02581
45 0.00131 0.02519 0.02031 0.01369 0.01905 0.00122
46 0.02572 0.03265 0.02218 -0.03579 -0.03101 -0.00545
47 -0.00352 -0.00206 -0.04123 0.03933 -0.04685 0.00949
48 -0.00554 0.04062 -0.03271 0.02065 0.03408 0.00913
49 0.02144 0.03117 0.04315 -0.05596 0.02207 -0.01149
50 -0.00950 -0.00339 -0.01537 0.01574 0.02602 0.00757
51 0.03308 0.06098 0.01652 -0.04948 0.01947 0.00083
52 -0.00857 0.04370 -0.02194 0.02056 0.02730 0.00823
53 -0.01408 0.00505 0.00231 0.01359 0.00898 0.00370
54 -0.01245 0.04013 -0.08898 0.06991 0.01284 0.02416
55 -0.04635 -0.04444 0.01688 -0.00478 0.00824 0.04369
56 -0.00367 0.00080 -0.00081 -0.01777 0.00115 0.06619
57 0.07297 -0.02684 0.01157 0.00286 0.00566 0.02716
58 -0.05516 0.02459 -0.00630 -0.00211 -0.01169 -0.01019
59 0.00407 -0.00049 0.00449 0.00662 0.00230 -0.02499
60 0.07949 -0.07205 0.02783 0.00257 0.01749 0.06383
61 -0.04792 -0.05371 0.02054 -0.00400 0.00955 0.05127
62 0.00151 0.00058 -0.00490 0.00625 -0.00258 -0.02598
63 0.10360 0.05870 -0.01691 0.00771 -0.01921 -0.04657
25 26 27 28 29 30
P.Frequency 548.13 658.54 668.66 718.15 740.89 758.17
1 0.10457 -0.01602 -0.15241 -0.02518 0.00804 -0.02543
2 -0.18828 0.11187 -0.12969 -0.16572 -0.02732 -0.25205
3 0.01258 0.03397 0.09145 0.03923 0.09137 0.00632
4 0.06193 -0.03630 -0.05267 -0.03350 -0.01020 0.01334
5 -0.06626 0.04795 -0.00178 -0.03232 -0.00252 0.00891
6 0.03961 0.04242 0.03986 0.04585 0.10126 -0.01076
7 0.05344 -0.03548 -0.04079 -0.03680 0.00804 0.02146
8 0.09928 -0.04465 -0.00207 0.03665 0.00184 0.08081
9 0.03477 0.05949 -0.01973 0.06559 0.00761 -0.03311
10 0.06826 -0.01888 0.00718 -0.03399 0.07560 -0.00021
11 -0.04872 0.04682 0.00666 -0.03143 -0.00372 0.00909
12 0.04326 0.06184 -0.05877 0.05838 -0.05112 -0.02086
13 0.06120 -0.01712 0.01799 -0.04290 0.07467 -0.01375
14 -0.10745 0.09916 0.14594 -0.17245 0.01251 -0.24591
15 0.09252 0.05621 -0.16893 0.04992 -0.03087 0.00745
16 0.00091 -0.01234 0.05617 0.00750 -0.02583 -0.01298
17 -0.06310 -0.03193 -0.11085 0.09340 -0.01263 0.04080
18 0.01145 0.04896 0.00105 0.04984 -0.10579 -0.01868
19 0.00920 0.01841 0.08058 0.00037 -0.05354 -0.00254
20 0.03039 0.08233 -0.00242 -0.10081 -0.00036 -0.03627
21 -0.01415 -0.02943 0.04720 -0.00502 -0.03359 0.00043
22 0.00926 -0.03950 0.02943 -0.03133 -0.10845 0.02400
23 0.00937 -0.04003 0.10729 0.09056 0.02583 0.04182
24 0.00094 0.02615 0.05782 0.01563 0.02889 0.00482
25 0.01769 0.05790 0.00057 0.03229 -0.01201 -0.00271
26 -0.00274 0.00911 0.00042 -0.01591 -0.00003 -0.00878
27 -0.02448 -0.09768 -0.00893 -0.05399 -0.01548 0.00596
28 -0.01309 0.00792 -0.04270 0.12650 0.00290 0.04380
29 -0.02298 -0.03099 0.00262 0.06085 0.00177 0.02854
30 0.01327 -0.01433 -0.03560 -0.19831 -0.01172 -0.06799
31 0.02498 0.07716 -0.12038 -0.00373 0.01514 -0.02122
32 -0.02086 -0.02631 -0.02475 0.06221 0.00491 0.02837
33 -0.04285 -0.13613 0.05826 0.02638 -0.03327 0.04353
34 0.03116 0.08275 0.00781 -0.01701 -0.01988 -0.02558
35 -0.02464 -0.03134 0.03169 0.06177 -0.00012 0.02927
36 -0.04445 -0.12299 -0.14359 0.01798 0.02058 0.03979
37 -0.00459 -0.01393 0.00622 -0.00454 -0.04783 0.00313
38 0.00995 -0.06645 -0.02253 0.02765 -0.00802 -0.06122
39 -0.00128 0.05106 -0.03101 -0.04323 -0.00232 0.05305
40 -0.00966 0.01540 -0.05678 -0.00459 0.03968 -0.00823
41 0.00396 0.01098 -0.00366 -0.02637 -0.03965 0.02923
42 0.00985 -0.02600 -0.01896 -0.01403 -0.04592 -0.00094
43 -0.01910 0.02197 0.03566 0.03267 0.04810 -0.00487
44 -0.00111 0.02359 -0.02432 -0.00797 0.03474 0.00728
45 0.00172 -0.00680 -0.02433 0.01571 0.04795 -0.02649
46 -0.04642 -0.04027 -0.02448 0.04409 -0.01908 -0.05107
47 -0.01307 -0.06572 0.01893 0.02282 0.01222 -0.05488
48 0.02196 0.03144 0.02260 -0.01196 -0.04015 0.01718
49 -0.02319 0.02078 -0.03930 0.01479 -0.01863 0.00676
50 0.02069 0.00800 0.00800 -0.02990 0.03541 0.02652
51 -0.04768 -0.02345 -0.04369 -0.00690 0.05525 0.00656
52 0.01037 -0.00268 -0.00514 -0.03293 0.05682 0.02549
53 0.02414 0.02494 0.02453 -0.00217 -0.03846 0.00609
54 0.02043 -0.02533 0.04103 -0.02578 0.01792 -0.00657
55 -0.04864 -0.00490 0.01510 -0.01220 0.00557 0.00251
56 0.04955 -0.03870 0.00131 -0.00216 -0.00072 -0.15885
57 -0.03509 0.00219 0.01065 0.01588 0.00359 -0.01691
58 0.01713 0.04062 0.00370 0.04853 0.00592 -0.02386
59 -0.01762 0.01037 -0.00016 0.00053 -0.00032 0.04853
60 -0.08929 -0.02013 0.02529 -0.01404 0.01002 0.00823
61 -0.06703 -0.00316 0.02251 -0.01317 0.01153 0.01687
62 -0.01640 0.01178 -0.00195 0.00312 -0.00055 0.04668
63 0.04706 -0.04473 -0.01270 -0.04870 -0.00228 0.02486
31 32 33 34 35 36
P.Frequency 790.34 794.83 810.73 842.72 915.56 947.40
1 -0.06958 -0.01341 -0.04903 0.00830 0.03143 0.04362
2 0.13333 -0.00494 0.01349 0.00481 -0.01917 -0.22657
3 0.06799 0.03062 0.14941 -0.01862 -0.07121 0.05876
4 -0.02122 0.02033 0.04229 -0.00899 0.01609 0.08946
5 -0.01061 -0.00943 0.00092 0.00169 0.00234 0.03659
6 0.03828 0.01131 0.09375 -0.00836 -0.06106 0.03481
7 -0.01504 0.01847 0.02563 -0.02749 0.01198 0.04937
8 -0.00630 -0.07944 0.01187 -0.00019 -0.00244 -0.03313
9 -0.01614 -0.02958 -0.04102 0.04464 0.00253 -0.08477
10 0.01251 -0.02067 -0.10393 0.01729 -0.05382 -0.06834
11 0.00975 -0.00957 0.00876 0.00058 0.00347 0.03744
12 -0.03899 -0.00289 0.00624 0.00077 0.03923 -0.06358
13 0.00552 -0.02230 -0.10989 0.01766 -0.05591 -0.08475
14 -0.12956 0.02064 0.02120 0.00171 0.00305 -0.17814
15 -0.08752 0.04897 0.12066 -0.02026 0.07635 -0.01497
16 0.01688 -0.02390 -0.06155 -0.01482 0.01725 -0.03395
17 0.07890 0.07639 -0.03007 -0.00064 -0.00157 -0.01297
18 -0.01124 -0.00843 0.00328 -0.03676 0.05683 -0.03840
19 0.02956 -0.00929 -0.01567 -0.00196 0.07567 -0.01278
20 -0.00519 -0.03825 0.01609 0.00247 -0.00254 0.00472
21 0.01927 0.00091 0.01977 -0.00105 0.04941 0.01553
22 -0.00232 0.02408 0.02281 0.03301 0.06603 0.04545
23 -0.06421 0.08744 -0.03087 -0.00389 -0.00540 -0.01981
24 0.02348 0.01530 0.05116 -0.00143 -0.00552 0.01016
25 0.00948 0.00963 0.05443 -0.00745 0.02527 0.01211
26 -0.00175 -0.01426 0.00225 -0.00127 -0.00217 -0.00194
27 -0.00168 -0.02025 -0.09009 0.00911 0.01162 -0.01599
28 -0.01319 0.07654 0.04623 -0.00662 -0.04470 0.01917
29 0.00498 0.03681 -0.00535 -0.00231 0.00370 0.00404
30 -0.02911 -0.11237 -0.06926 0.01157 -0.03696 -0.02855
31 -0.05945 0.00033 0.07238 0.00228 -0.13467 0.01415
32 -0.00383 0.04185 0.00175 -0.00036 -0.02669 0.00626
33 0.04535 0.02519 -0.10363 0.00279 0.10945 -0.01418
34 0.01359 -0.02472 0.05832 -0.00613 0.04079 0.00741
35 0.01510 0.03800 -0.00126 -0.00170 0.03328 0.00891
36 -0.07455 0.03729 -0.09655 0.00423 -0.17303 -0.01232
37 0.01741 0.00867 0.04310 0.07500 -0.07856 -0.03722
38 0.10695 -0.08651 0.03919 -0.00134 0.00462 -0.00238
39 -0.08862 0.05980 -0.03492 0.00437 -0.00833 0.00306
40 -0.00541 -0.01581 -0.02354 -0.02484 0.00553 0.00307
41 -0.03072 0.03556 0.01262 0.04986 -0.05075 -0.01901
42 0.02079 -0.00346 0.03645 0.05734 -0.06024 -0.02355
43 -0.00447 0.00334 -0.01205 -0.01862 -0.00049 -0.00729
44 -0.03072 0.00624 -0.03704 -0.04925 0.05004 0.02669
45 0.02070 -0.03534 -0.02289 -0.06201 0.06225 0.02978
46 -0.09005 -0.04505 0.02264 -0.03731 -0.04416 0.01762
47 -0.11831 -0.06085 0.04659 0.00202 0.00072 -0.00577
48 0.05261 0.00693 -0.05061 -0.06166 -0.06936 0.03877
49 0.02086 0.01006 -0.01873 -0.03513 -0.04934 0.02256
50 0.03617 0.02597 0.00601 0.04980 0.05555 -0.02406
51 -0.00901 0.01630 0.03479 0.04945 0.03752 -0.01704
52 0.02492 0.02523 0.01844 0.06063 0.05726 -0.02633
53 0.03043 -0.00004 -0.03614 -0.05052 -0.05426 0.03078
54 -0.01503 -0.01545 0.00013 -0.01165 -0.02938 0.02187
55 0.00716 0.01848 0.02395 -0.04275 -0.00347 -0.04100
56 0.01148 0.13525 -0.02017 0.00172 0.00088 0.02033
57 -0.00081 -0.02027 -0.04082 0.07074 0.00044 0.06941
58 -0.00388 -0.03475 -0.04940 0.08955 -0.00056 0.06968
59 -0.00329 -0.03634 0.00760 -0.00446 0.00006 -0.00855
60 0.00760 -0.00662 -0.00891 0.02038 -0.00704 0.04086
61 0.01067 0.01257 0.03263 -0.06034 -0.01052 -0.06961
62 -0.00369 -0.03880 0.00340 0.00327 0.00053 -0.00040
63 0.00235 0.02728 0.03867 -0.06921 0.00074 -0.04189
37 38 39 40 41 42
P.Frequency 957.38 958.51 1050.48 1058.69 1095.89 1184.63
1 0.10318 0.02297 -0.15681 -0.01536 0.48751 0.15119
2 0.75735 -0.04598 0.04978 -0.03279 -0.07162 -0.00454
3 -0.01113 0.01887 0.09901 0.01925 -0.15697 -0.10651
4 0.02535 0.03045 0.00349 0.00162 0.08097 0.00268
5 -0.13529 0.00467 -0.00677 0.00182 0.00428 -0.00046
6 0.01210 0.01374 0.01007 0.01070 0.05712 -0.02868
7 0.01636 0.01640 -0.01333 -0.00173 -0.03770 -0.07449
8 0.05043 0.05272 0.00121 -0.00152 -0.00571 0.00101
9 -0.02611 -0.01975 -0.01095 0.00403 0.05920 0.12393
10 -0.03087 -0.03178 0.01316 -0.01136 -0.08834 0.02516
11 0.01127 -0.13439 0.00534 0.00216 0.01346 -0.00120
12 -0.02327 -0.02021 -0.00175 0.00392 -0.04674 -0.01477
13 -0.03581 0.02087 0.01767 -0.01445 -0.07912 0.02960
14 -0.06097 0.77187 -0.04177 -0.03030 -0.04311 -0.00170
15 -0.01116 -0.05813 -0.16956 0.03591 -0.50542 -0.20300
16 -0.00991 -0.00531 0.05881 -0.00772 0.05066 -0.09230
17 -0.00506 0.06059 -0.00509 0.02635 -0.00462 0.00561
18 -0.01086 0.00028 0.05995 -0.01062 0.04482 -0.10310
19 0.00242 -0.00904 -0.01451 0.00638 0.01984 -0.04233
20 -0.00226 -0.00212 -0.00401 -0.11499 -0.00159 0.00121
21 0.01005 0.00237 -0.00760 -0.01728 -0.03237 0.06637
22 0.00980 0.01274 0.08630 0.00943 -0.05499 0.13398
23 0.05950 -0.00446 0.00004 0.02545 0.00113 -0.00607
24 0.00590 0.00186 0.02869 0.00083 -0.02874 0.03308
25 0.00745 0.00239 -0.08949 0.00737 -0.01592 0.01978
26 -0.00011 0.00043 0.00971 0.12833 0.00073 -0.00036
27 -0.00337 -0.00663 -0.05697 0.00675 0.02314 -0.02862
28 -0.00481 0.00885 0.19068 -0.30874 -0.01645 0.02937
29 0.00002 -0.00124 -0.01559 -0.12423 -0.00768 0.01113
30 -0.01076 -0.00016 0.14389 0.46998 0.03565 -0.05352
31 -0.01331 0.01975 0.37429 0.04846 -0.01306 0.03950
32 -0.00247 0.00348 0.10124 -0.23119 -0.00071 0.00275
33 0.00867 -0.01752 -0.31498 -0.27066 0.01866 -0.04371
34 0.00893 0.00046 -0.10328 0.21288 -0.01587 0.02516
35 0.00723 -0.00083 -0.13219 -0.22672 -0.00321 0.00652
36 -0.03023 0.01030 0.45502 -0.21543 0.03979 -0.06499
37 -0.01032 -0.00883 -0.02304 -0.00330 0.00692 -0.00785
38 -0.02769 0.00061 0.00791 -0.00538 -0.00735 -0.00013
39 0.01616 0.00077 -0.00507 0.00497 0.00513 -0.00326
40 -0.00655 0.00082 -0.00890 -0.00168 0.00581 -0.01299
41 -0.00219 -0.00455 -0.01824 0.00071 0.01138 -0.01679
42 -0.01442 -0.00511 -0.02142 -0.00241 0.01268 -0.02188
43 0.00388 -0.00289 -0.00324 0.00324 0.00116 -0.01292
44 0.00951 0.00673 0.01221 -0.00150 -0.00512 0.01798
45 0.00127 0.00755 0.01547 -0.00296 -0.00817 0.02063
46 0.00465 -0.01181 -0.01466 -0.00249 -0.00861 0.00667
47 0.00039 -0.02647 -0.00603 -0.00473 -0.00615 -0.00013
48 0.00953 0.01275 -0.01654 0.00591 -0.00629 0.00498
49 0.00468 0.01478 -0.01969 0.00394 -0.01446 0.02497
50 -0.00586 -0.00262 0.01819 -0.00044 0.01357 -0.01951
51 -0.00404 -0.00015 0.00207 0.00058 0.00145 0.00119
52 -0.00624 -0.00157 0.01139 0.00066 0.00771 -0.01233
53 0.00780 0.00807 -0.01149 -0.00106 -0.00697 0.01810
54 0.00697 -0.00403 -0.00958 -0.00406 -0.00658 0.02159
55 -0.01172 -0.01038 -0.00120 0.00169 0.00932 0.00684
56 -0.03026 -0.03150 -0.00102 0.00293 0.00231 -0.00060
57 0.01940 0.01561 0.00080 -0.00055 -0.01566 -0.01280
58 0.01950 0.01651 0.00145 -0.00033 -0.01181 -0.01672
59 0.00493 0.00630 0.00029 -0.00073 0.00040 0.00164
60 0.01245 0.00973 0.00278 -0.00100 -0.01153 -0.02269
61 -0.01917 -0.01698 -0.00061 -0.00038 0.01616 0.02837
62 0.00817 0.00739 0.00039 -0.00076 -0.00128 -0.00138
63 -0.01158 -0.00929 -0.00063 -0.00041 0.00534 0.00442
43 44 45 46 47 48
P.Frequency 1221.19 1224.34 1342.96 1367.81 1379.39 1387.21
1 -0.19480 0.46074 0.01832 -0.01441 0.01639 0.02480
2 0.02766 -0.04762 0.00117 -0.00145 -0.00900 0.00886
3 0.19720 -0.28288 -0.00624 0.00139 -0.00161 -0.02154
4 0.01349 -0.02494 0.07541 0.00440 -0.01171 -0.00479
5 -0.00367 0.00509 -0.00298 0.00043 0.00210 -0.00161
6 0.07391 -0.01454 -0.03928 -0.00615 0.01211 -0.00455
7 -0.03487 -0.03849 -0.09621 -0.01469 0.00702 -0.00503
8 0.00252 0.00214 0.00496 0.00020 -0.00032 0.00007
9 0.06061 -0.01683 -0.05800 0.02658 0.00590 0.00733
10 -0.06775 -0.03222 -0.00212 0.00020 0.00633 0.00526
11 0.00108 -0.00305 -0.00081 0.00052 -0.00205 -0.00190
12 0.02400 -0.01020 0.08288 0.00020 -0.01603 0.00398
13 -0.07988 -0.05472 0.00193 0.00022 0.00717 0.00793
14 0.01927 0.03239 -0.00027 -0.00315 0.00890 0.00852
15 0.18682 0.55597 0.01768 0.00826 0.01447 -0.03026
16 0.00071 0.04006 0.11150 -0.00120 -0.03206 -0.02462
17 -0.00241 -0.00334 -0.00557 0.00009 0.00245 0.00153
18 -0.07954 -0.07319 -0.03398 0.00312 -0.01225 -0.02050
19 0.08903 0.07561 -0.12184 0.00736 0.02270 -0.00150
20 0.01299 -0.00248 0.00602 -0.00036 -0.00073 0.00447
21 -0.15527 0.03336 -0.07277 -0.00991 0.01474 -0.00024
22 0.07751 -0.03023 0.01879 -0.00807 -0.02048 0.03230
23 -0.00624 0.00258 -0.00084 0.00054 0.00019 -0.00129
24 -0.04522 0.06374 0.11338 0.00891 -0.02199 0.01577
25 -0.04081 -0.04686 0.03299 -0.00272 -0.00507 0.00333
26 -0.01255 0.00150 -0.00164 -0.00007 0.00038 0.00057
27 0.07187 -0.02079 0.01964 0.00283 -0.00422 -0.00437
28 -0.01754 0.10616 -0.14856 0.00316 0.00358 0.01838
29 0.00756 -0.00239 0.00729 0.00028 0.00086 0.01195
30 0.01355 0.06248 -0.09177 0.00006 -0.00135 -0.02843
31 -0.07592 0.11624 -0.06169 -0.00327 0.01979 -0.03359
32 0.00194 0.05924 -0.08056 -0.00018 -0.00113 -0.02456
33 0.10439 -0.09173 0.02296 0.00268 -0.02262 0.00404
34 -0.05618 -0.03891 -0.00054 -0.00048 -0.01011 0.01141
35 0.01289 -0.06771 0.08438 -0.00319 -0.00298 -0.02714
36 0.09793 0.15019 -0.06554 0.00233 0.03435 0.02574
37 -0.01120 0.00087 0.01972 0.03927 0.12299 -0.13697
38 0.00003 0.01050 0.00461 0.00097 -0.01002 0.01017
39 0.00463 -0.00967 -0.00148 0.00620 0.01355 -0.01652
40 -0.00234 -0.00398 -0.01584 -0.01587 -0.04390 0.04946
41 -0.00492 -0.00127 -0.01182 -0.01381 -0.03649 0.04002
42 -0.00768 0.00139 -0.01403 -0.01916 -0.05264 0.05763
43 -0.00630 0.00833 -0.00464 -0.01398 -0.05017 0.05432
44 0.00673 -0.00934 0.00620 0.01261 0.04513 -0.04816
45 0.00615 -0.00521 0.00866 0.01249 0.04273 -0.04563
46 0.00164 -0.00866 0.00778 -0.02151 0.07697 0.06633
47 0.00114 -0.01049 -0.00656 0.00244 0.00085 -0.00049
48 0.01100 0.00620 0.01896 -0.03135 0.11967 0.10041
49 0.00731 0.00125 -0.01984 0.02197 -0.07232 -0.06079
50 -0.00545 0.00018 0.01447 -0.01502 0.04755 0.03974
51 -0.00084 -0.00389 -0.00755 0.00489 -0.01631 -0.01453
52 -0.00206 -0.00114 0.00527 -0.00417 0.01387 0.01089
53 0.00491 0.01066 -0.00663 0.01279 -0.04936 -0.03987
54 0.00660 0.01266 -0.00885 0.01956 -0.07513 -0.06131
55 0.00229 0.00388 -0.00729 0.09649 -0.00004 0.02942
56 -0.00076 -0.00024 0.00039 -0.00087 -0.00032 -0.00025
57 -0.00416 0.00259 -0.00268 -0.15449 -0.00429 -0.04683
58 -0.00636 -0.00217 0.00167 0.04086 0.00114 0.01127
59 0.00079 -0.00000 -0.00033 -0.00420 0.00002 -0.00127
60 -0.01417 0.00256 0.01187 0.10823 0.00266 0.03241
61 0.01485 0.00680 0.01379 -0.11686 -0.00101 -0.03461
62 -0.00057 -0.00021 -0.00062 0.00488 0.00014 0.00130
63 -0.00067 -0.00273 -0.00422 0.01113 0.00066 0.00408
49 50 51 52 53 54
P.Frequency 1424.11 1426.31 1477.15 1484.77 1502.98 1578.71
1 0.24829 -0.07868 -0.23604 0.02155 0.05419 -0.00908
2 -0.01073 0.00459 0.01519 -0.00156 -0.00602 -0.00142
3 -0.07288 -0.00057 0.16820 0.03160 -0.03907 -0.00719
4 -0.05312 0.01032 0.07024 0.02381 -0.02865 -0.00977
5 0.00164 -0.00041 -0.00285 -0.00065 0.00169 0.00010
6 0.08340 -0.04264 -0.00626 0.02569 0.00572 -0.00582
7 -0.05986 0.04675 -0.03697 -0.06335 0.02042 0.00860
8 0.00332 -0.00205 0.00043 0.00312 -0.00064 -0.00061
9 -0.04876 0.00158 0.08225 -0.02504 -0.02104 0.00591
10 0.05934 -0.02376 -0.03731 0.02485 0.00189 -0.00888
11 -0.00226 0.00039 0.00278 -0.00164 0.00017 0.00078
12 -0.06987 0.05385 -0.06279 -0.00596 0.03023 -0.00802
13 0.05573 -0.01609 -0.05558 0.02446 0.00480 -0.01054
14 -0.00216 0.00224 0.00512 0.00156 -0.00343 -0.00433
15 0.21158 -0.18996 0.26500 0.08091 -0.08342 -0.00644
16 -0.02198 -0.01293 0.10712 0.00760 -0.01884 0.02304
17 0.00120 -0.00035 -0.00684 -0.00077 0.00338 -0.00487
18 0.10323 -0.04015 -0.02984 0.02370 -0.00317 -0.00714
19 -0.04149 0.03998 -0.05163 -0.04439 0.02137 -0.01650
20 0.00716 0.00834 -0.00356 0.00008 -0.01812 0.00068
21 -0.04042 -0.01014 0.10317 -0.00894 -0.02938 -0.01109
22 0.08090 -0.04384 -0.03283 0.01798 0.00660 0.00352
23 -0.00507 0.00154 0.00049 -0.00041 0.00190 0.00331
24 -0.04698 0.05257 -0.10260 -0.03537 0.01983 0.02581
25 0.00142 -0.06395 -0.00402 -0.03104 -0.03065 -0.00499
26 0.00762 0.01964 -0.00177 -0.00171 -0.04355 -0.00035
27 0.06143 0.07146 0.01307 -0.01305 0.04835 -0.00195
28 -0.02442 0.35817 -0.00889 0.51525 -0.10171 0.06876
29 0.14124 0.24437 0.05452 -0.02404 -0.05620 -0.00228
30 -0.32244 -0.35438 -0.14058 0.31374 0.09074 0.03935
31 0.07016 0.12391 0.18873 -0.09259 0.53601 -0.00388
32 -0.24564 -0.21853 -0.04068 0.34418 0.33552 0.04926
33 -0.18024 -0.23529 -0.16399 0.29946 -0.09912 0.03756
34 0.05198 0.17568 -0.00043 0.19027 -0.14757 0.02299
35 -0.03472 -0.33687 0.05679 -0.29313 0.40652 -0.03687
36 -0.12442 -0.24917 -0.14822 -0.34876 -0.47187 -0.04012
37 -0.00426 0.00766 -0.01001 0.00120 -0.00525 0.00817
38 -0.01235 0.01029 -0.02539 -0.00253 -0.01016 -0.07726
39 -0.00865 0.00505 -0.01342 0.00654 -0.01603 -0.09858
40 0.00274 -0.00539 0.01650 -0.00016 0.00445 0.02159
41 0.00257 -0.00463 0.01554 0.00012 0.00502 0.02999
42 0.00217 -0.00490 0.01912 -0.00125 0.00776 0.04182
43 -0.00922 0.00462 -0.00514 -0.00260 -0.00075 -0.02736
44 0.00971 -0.00586 0.00787 0.00221 0.00335 0.03562
45 0.00900 -0.00412 0.00421 0.00162 0.00403 0.03841
46 -0.01059 0.00432 0.01146 0.01254 0.01690 -0.08228
47 0.01483 -0.00434 -0.02603 -0.00745 -0.01285 0.08440
48 -0.00515 -0.00165 0.00163 -0.00157 -0.00292 0.05687
49 0.00638 0.00059 -0.02080 -0.00887 -0.00941 0.04658
50 -0.00543 -0.00025 0.01619 0.00563 0.00637 -0.03494
51 0.00265 0.00006 -0.00550 -0.00142 -0.00052 -0.00080
52 0.00203 -0.00150 -0.00171 -0.00095 -0.00321 0.01985
53 -0.00892 0.00395 0.00850 0.00105 0.00420 -0.03667
54 -0.01079 0.00597 0.00826 -0.00007 0.00351 -0.04508
55 -0.00601 -0.00025 0.00839 -0.01427 0.00001 0.09847
56 0.00151 -0.00034 -0.00191 0.00097 -0.00053 -0.00637
57 -0.00674 0.00771 -0.00731 -0.01143 -0.00342 0.06068
58 0.00658 -0.00312 -0.00197 0.00609 0.00171 -0.02968
59 -0.00100 0.00038 0.00077 -0.00066 0.00010 0.00304
60 0.01533 -0.00751 -0.00560 0.01310 0.00411 -0.04515
61 0.01053 -0.00537 0.00064 0.01386 -0.00386 -0.05286
62 -0.00105 0.00033 0.00058 -0.00069 0.00036 0.00274
63 -0.00114 0.00071 -0.00028 -0.00084 0.00077 -0.00553
55 56 57 58 59 60
P.Frequency 1582.30 1590.84 1641.44 1649.10 3082.23 3129.53
1 -0.05117 -0.07061 0.02661 0.13936 0.02396 0.00687
2 0.00732 0.00160 0.00224 -0.00814 -0.00084 -0.00027
3 0.05673 0.03971 -0.08720 -0.03417 0.04242 0.01263
4 0.06288 0.05144 -0.09005 -0.08215 -0.00328 -0.00072
5 -0.00204 -0.00173 0.00314 0.00295 0.00016 -0.00006
6 -0.00592 -0.02981 -0.01135 0.08043 -0.00398 -0.00125
7 -0.06781 -0.01999 0.13685 0.02042 0.00068 0.00007
8 0.00360 0.00066 -0.00675 0.00114 -0.00005 -0.00002
9 -0.04052 0.03153 0.07762 -0.06393 -0.00101 -0.00009
10 0.02345 0.00395 -0.05788 -0.02327 0.00493 0.00101
11 -0.00211 0.00070 0.00423 -0.00033 -0.00024 -0.00013
12 0.05347 -0.06094 -0.05385 0.12527 0.00123 0.00007
13 0.02881 -0.00349 -0.07243 -0.01721 -0.04757 -0.01000
14 0.00196 -0.00202 0.00562 0.00056 0.00282 0.00066
15 -0.06524 0.09264 0.04038 -0.16358 -0.00223 -0.00040
16 -0.04122 -0.00896 0.07269 0.07423 -0.00010 -0.00007
17 0.00107 -0.00174 -0.00590 -0.00580 0.00008 -0.00000
18 -0.01579 0.02709 -0.00605 -0.08775 0.00057 0.00023
19 0.06844 0.00246 -0.07617 -0.03349 -0.00072 0.00040
20 -0.00342 -0.00220 0.00359 0.00028 0.00017 -0.00051
21 0.04075 -0.00480 -0.03677 0.07190 0.00108 -0.00071
22 -0.03457 -0.01901 0.03503 0.03745 -0.00049 -0.00019
23 0.00286 -0.00132 0.00018 -0.00459 0.00009 -0.00000
24 -0.02564 0.01904 0.04351 -0.11770 0.00031 0.00018
25 -0.00853 -0.00559 0.00573 0.00388 -0.02324 -0.00944
26 0.00024 -0.00972 -0.00012 0.00064 0.02554 -0.08348
27 -0.00503 0.00855 0.00221 -0.00782 0.03980 0.00860
28 -0.02740 -0.00121 0.04362 0.00465 0.12881 -0.10011
29 0.00034 -0.00213 -0.00174 0.01006 -0.71850 0.51398
30 -0.01363 -0.00085 0.02670 -0.02037 -0.26751 0.20347
31 0.04505 0.10306 -0.03745 0.00792 -0.21239 -0.28388
32 -0.01837 0.06285 0.02466 -0.01277 0.21871 0.25979
33 -0.05652 -0.02064 0.05213 -0.01907 -0.28732 -0.38472
34 -0.02708 -0.02272 0.03244 0.00535 0.36526 0.48783
35 0.01452 0.07082 -0.03152 -0.00553 0.18899 0.22118
36 0.06491 -0.09970 -0.05648 -0.00402 0.06948 0.09152
37 -0.00321 -0.01140 0.00665 -0.00208 -0.00001 0.00017
38 -0.04741 0.09076 -0.01285 0.03030 0.00022 0.00009
39 -0.05730 0.11231 -0.02087 0.05031 -0.00008 -0.00026
40 0.01738 -0.02532 0.00101 -0.00689 -0.00006 -0.00002
41 0.02155 -0.03479 0.00312 -0.01207 -0.00011 -0.00006
42 0.02996 -0.04762 0.00493 -0.01920 -0.00006 0.00005
43 -0.01418 0.03453 -0.00588 0.00752 0.00005 -0.00001
44 0.01929 -0.04333 0.00710 -0.01177 -0.00004 0.00017
45 0.01998 -0.04600 0.00913 -0.01546 -0.00029 -0.00004
46 -0.05320 -0.08272 -0.02543 -0.03894 0.00001 0.00016
47 0.05448 0.08827 0.02175 0.02976 0.00027 0.00012
48 0.02773 0.05961 0.02239 0.02220 0.00003 -0.00021
49 0.03521 0.04770 0.00964 0.01853 0.00005 -0.00005
50 -0.02582 -0.03594 -0.00686 -0.01286 -0.00011 -0.00004
51 0.00119 0.00005 -0.00203 -0.00248 0.00003 0.00003
52 0.01079 0.02130 0.00728 0.00878 0.00046 0.00013
53 -0.02121 -0.03989 -0.01037 -0.01050 -0.00005 0.00017
54 -0.02478 -0.04980 -0.01335 -0.01224 -0.00020 -0.00003
55 -0.11961 -0.00062 -0.10115 0.01521 -0.00011 0.00017
56 0.00843 0.00450 0.00720 0.00073 0.00034 0.00001
57 -0.07346 0.00640 -0.06386 -0.00331 0.00018 0.00006
58 0.03732 -0.00313 0.03030 0.00007 -0.00005 -0.00006
59 -0.00344 -0.00150 -0.00271 -0.00067 -0.00011 0.00001
60 0.05908 -0.00602 0.03689 0.00410 -0.00003 -0.00005
61 0.06760 0.00432 0.04344 -0.01205 0.00005 -0.00008
62 -0.00444 -0.00198 -0.00311 -0.00006 -0.00016 0.00000
63 0.00464 -0.00042 0.00906 -0.00042 -0.00003 -0.00000
61 62 63
P.Frequency 3154.39 3237.53 3246.87
1 0.01044 0.37566 -0.25543
2 -0.00017 -0.01348 0.00925
3 0.01909 0.69111 -0.46973
4 -0.00102 -0.03331 0.02298
5 0.00001 0.00121 -0.00094
6 -0.00193 -0.06115 0.04052
7 0.00007 0.00167 -0.00288
8 0.00001 0.00011 0.00002
9 0.00002 -0.00099 -0.00218
10 -0.00161 0.04701 0.06802
11 0.00014 -0.00258 -0.00382
12 0.00027 0.00211 0.00250
13 0.01588 -0.53113 -0.78801
14 -0.00119 0.03013 0.04500
15 0.00063 -0.01937 -0.02960
16 -0.00007 -0.00102 -0.00154
17 0.00035 0.00004 0.00021
18 0.00039 0.00137 0.00193
19 0.00071 -0.00012 -0.00038
20 -0.00005 -0.00009 -0.00005
21 0.00033 0.00038 -0.00017
22 0.00028 -0.00112 0.00062
23 -0.00038 0.00018 -0.00006
24 -0.00010 0.00232 -0.00150
25 0.07553 0.00083 0.00234
26 -0.00377 0.00007 -0.00033
27 0.04662 -0.00298 0.00084
28 0.01963 -0.00694 -0.00176
29 -0.00025 0.04201 0.00942
30 0.01276 0.01659 0.00315
31 -0.33552 0.02178 -0.00674
32 0.34224 -0.02510 0.00549
33 -0.46615 0.03298 -0.00891
34 -0.59187 -0.02917 -0.02108
35 -0.29622 -0.01664 -0.00990
36 -0.10874 -0.00353 -0.00397
37 -0.00003 -0.00004 0.00028
38 -0.00034 -0.00023 0.00008
39 -0.00006 -0.00055 0.00038
40 -0.00002 -0.00017 0.00009
41 0.00017 0.00009 -0.00003
42 0.00004 0.00031 -0.00021
43 -0.00006 -0.00000 -0.00006
44 -0.00006 -0.00000 -0.00001
45 0.00028 0.00011 -0.00006
46 -0.00014 0.00032 0.00074
47 0.00037 -0.00023 -0.00025
48 -0.00001 -0.00036 0.00008
49 0.00003 -0.00012 -0.00022
50 -0.00015 0.00007 0.00012
51 -0.00001 0.00016 0.00028
52 0.00031 -0.00015 0.00002
53 0.00000 0.00000 0.00003
54 -0.00021 0.00003 -0.00003
55 0.00001 -0.00002 0.00104
56 0.00001 -0.00010 -0.00067
57 -0.00004 -0.00069 0.00068
58 -0.00000 0.00068 -0.00083
59 0.00000 -0.00002 0.00030
60 -0.00003 0.00006 0.00008
61 -0.00002 -0.00022 -0.00009
62 -0.00002 0.00006 0.00033
63 0.00000 -0.00026 -0.00045
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.163 -0.011 -0.037
2 -0.000 || 0.065 0.011 0.106
3 -0.000 || 0.075 0.003 0.048
4 -0.000 || 0.099 -0.011 -0.006
5 -0.000 || 0.037 -0.045 -0.039
6 -0.000 || -0.047 0.029 0.036
7 55.342 || 0.083 0.095 0.053
8 57.840 || -0.085 0.109 -0.013
9 62.071 || 0.024 -0.005 0.001
10 92.258 || 0.050 -0.348 -0.080
11 116.902 || -0.050 -0.242 0.102
12 133.595 || -0.218 -0.159 -0.046
13 182.876 || -0.134 0.020 -0.065
14 183.044 || -0.215 -0.147 0.259
15 191.629 || -0.100 -0.043 -0.177
16 289.408 || -0.026 -0.250 -0.142
17 316.490 || 0.088 0.024 0.133
18 320.739 || -0.110 0.040 0.100
19 350.079 || 0.218 -0.005 -0.423
20 358.043 || -0.319 0.038 -0.165
21 375.492 || 0.011 0.016 0.036
22 471.303 || 0.125 0.161 -0.207
23 478.453 || -0.031 -0.032 -0.033
24 540.204 || -0.114 -0.187 -0.127
25 548.131 || 0.395 -0.198 0.156
26 658.541 || 0.163 0.122 -0.257
27 668.657 || -0.046 0.054 0.049
28 718.152 || -0.321 -0.019 0.592
29 740.886 || -0.813 0.042 -0.519
30 758.167 || -0.337 -0.583 0.010
31 790.343 || -0.075 0.006 -0.107
32 794.828 || 0.327 -0.189 -0.264
33 810.732 || 0.220 0.172 -0.525
34 842.720 || 0.008 -0.006 0.250
35 915.560 || -0.820 0.011 -0.482
36 947.398 || -0.434 -0.268 0.817
37 957.385 || 0.078 0.328 -0.017
38 958.513 || -0.008 0.358 -0.147
39 1050.482 || -0.080 0.012 -0.018
40 1058.689 || -0.112 0.175 0.214
41 1095.893 || 0.604 -0.268 -1.123
42 1184.634 || 0.334 -0.121 -0.605
43 1221.186 || -0.273 0.162 0.253
44 1224.342 || 0.589 -0.147 0.269
45 1342.965 || 0.117 -0.015 0.088
46 1367.813 || 1.558 0.043 -2.345
47 1379.389 || 2.271 -0.109 1.437
48 1387.206 || -0.349 0.009 0.204
49 1424.111 || -0.026 -0.187 -0.509
50 1426.314 || 0.361 -0.224 -0.300
51 1477.148 || -0.182 -0.386 0.034
52 1484.770 || 0.496 -0.048 0.332
53 1502.976 || 0.486 -0.485 -0.908
54 1578.708 || 0.224 0.021 0.161
55 1582.302 || -1.906 0.167 -1.150
56 1590.836 || -0.846 2.278 1.689
57 1641.440 || -1.352 0.164 -0.663
58 1649.104 || -0.437 0.752 0.996
59 3082.231 || 0.446 -0.599 -0.777
60 3129.529 || -0.078 -0.289 0.120
61 3154.385 || 0.228 -0.004 0.162
62 3237.532 || -0.325 0.264 0.963
63 3246.875 || -1.380 0.103 -0.603
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.001217 0.028 1.187 0.358
2 -0.000 || 0.000677 0.016 0.660 0.199
3 -0.000 || 0.000344 0.008 0.336 0.101
4 -0.000 || 0.000435 0.010 0.424 0.128
5 -0.000 || 0.000215 0.005 0.210 0.063
6 -0.000 || 0.000187 0.004 0.182 0.055
7 55.342 || 0.000810 0.019 0.790 0.239
8 57.840 || 0.000837 0.019 0.816 0.246
9 62.071 || 0.000026 0.001 0.025 0.008
10 92.258 || 0.005624 0.130 5.483 1.656
11 116.902 || 0.003104 0.072 3.026 0.914
12 133.595 || 0.003244 0.075 3.162 0.955
13 182.876 || 0.000984 0.023 0.960 0.290
14 183.044 || 0.005855 0.135 5.707 1.724
15 191.629 || 0.001863 0.043 1.816 0.549
16 289.408 || 0.003610 0.083 3.519 1.063
17 316.490 || 0.001134 0.026 1.105 0.334
18 320.739 || 0.001030 0.024 1.004 0.303
19 350.079 || 0.009810 0.226 9.564 2.888
20 358.043 || 0.005650 0.130 5.507 1.663
21 375.492 || 0.000074 0.002 0.072 0.022
22 471.303 || 0.003658 0.084 3.566 1.077
23 478.453 || 0.000133 0.003 0.129 0.039
24 540.204 || 0.002786 0.064 2.716 0.820
25 548.131 || 0.009499 0.219 9.260 2.796
26 658.541 || 0.004666 0.108 4.548 1.374
27 668.657 || 0.000320 0.007 0.312 0.094
28 718.152 || 0.019665 0.454 19.170 5.789
29 740.886 || 0.040401 0.932 39.385 11.894
30 758.167 || 0.019665 0.454 19.171 5.789
31 790.343 || 0.000736 0.017 0.718 0.217
32 794.828 || 0.009212 0.213 8.981 2.712
33 810.732 || 0.015333 0.354 14.947 4.514
34 842.720 || 0.002711 0.063 2.643 0.798
35 915.560 || 0.039214 0.905 38.228 11.544
36 947.398 || 0.040172 0.927 39.162 11.826
37 957.385 || 0.004932 0.114 4.808 1.452
38 958.513 || 0.006498 0.150 6.335 1.913
39 1050.482 || 0.000299 0.007 0.292 0.088
40 1058.689 || 0.003859 0.089 3.762 1.136
41 1095.893 || 0.073619 1.698 71.767 21.673
42 1184.634 || 0.021335 0.492 20.798 6.281
43 1221.186 || 0.007151 0.165 6.971 2.105
44 1224.342 || 0.019126 0.441 18.645 5.631
45 1342.965 || 0.000935 0.022 0.912 0.275
46 1367.813 || 0.343711 7.930 335.066 101.185
47 1379.389 || 0.313565 7.234 305.679 92.311
48 1387.206 || 0.007075 0.163 6.897 2.083
49 1424.111 || 0.012792 0.295 12.470 3.766
50 1426.314 || 0.011712 0.270 11.417 3.448
51 1477.148 || 0.007946 0.183 7.746 2.339
52 1484.770 || 0.015542 0.359 15.151 4.575
53 1502.976 || 0.056234 1.297 54.820 16.555
54 1578.708 || 0.003313 0.076 3.229 0.975
55 1582.302 || 0.215902 4.981 210.472 63.559
56 1590.836 || 0.379546 8.756 370.001 111.735
57 1641.440 || 0.099486 2.295 96.984 29.288
58 1649.104 || 0.075789 1.749 73.883 22.312
59 3082.231 || 0.050311 1.161 49.045 14.811
60 3129.529 || 0.004513 0.104 4.399 1.328
61 3154.385 || 0.003383 0.078 3.298 0.996
62 3237.532 || 0.047821 1.103 46.618 14.078
63 3246.875 || 0.098717 2.277 96.234 29.061
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 11221.4s wall: 11980.0s
NWChem Input Module
-------------------
NWChem DFT Module
-----------------
swnc: ovcb 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
solvent parameters
solvname_short: ethanol
solvname_long: ethanol
dielec: 24.8520
dielecinf: 1.8526
nonaqueous SMD model solvent descriptors
dielec: 24.8520
sola: 0.3700
solb: 0.4800
solc: 0.0000
solg: 31.6200
solh: 0.0000
soln: 1.3611
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 24.85
screen = (eps-1)/(eps ) = 0.95976
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 1.000 1.200
2 6.000 1.850
3 6.000 1.850
4 6.000 1.850
5 1.000 1.200
6 6.000 1.850
7 6.000 1.850
8 6.000 1.850
9 6.000 1.850
10 1.000 1.200
11 1.000 1.200
12 1.000 1.200
13 7.000 1.890
14 8.000 1.628
15 8.000 1.628
16 7.000 1.890
17 8.000 1.628
18 8.000 1.628
19 7.000 1.890
20 8.000 1.628
21 8.000 1.628
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 2.03652095 -0.07155579 4.39608524 1.200
2 1.06576489 -0.04086874 2.60550954 1.850
3 -1.54106981 0.05450458 2.49538496 1.850
4 -2.80317211 0.15439115 0.21209048 1.850
5 -4.83557941 0.27468789 0.14487776 1.200
6 -1.38581592 0.09810946 -1.98599646 1.850
7 1.26315446 -0.01220472 -2.04289116 1.850
8 2.39591235 -0.09253570 0.35362402 1.850
9 2.76144696 0.11437868 -4.45416427 1.850
10 3.11641658 -1.77864468 -5.18041602 1.200
11 1.74109599 1.15123989 -5.90014191 1.200
12 4.58056339 1.00946610 -4.14306781 1.200
13 5.17842662 -0.26070563 0.60643035 1.890
14 6.15151241 0.98163266 2.29111703 1.628
15 6.29294915 -1.66523465 -0.84871020 1.628
16 -2.85868886 0.14444338 -4.36569512 1.890
17 -4.70433676 1.52949688 -4.42528306 1.628
18 -2.15637507 -1.23988977 -6.07529783 1.628
19 -3.00951838 0.07097235 4.87026295 1.890
20 -1.81903624 -0.01652212 6.84652866 1.628
21 -5.30901553 0.17066797 4.68697558 1.628
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 46, 0 ) 0
2 ( 39, 0 ) 0
3 ( 27, 0 ) 0
4 ( 38, 0 ) 0
5 ( 47, 0 ) 0
6 ( 26, 0 ) 0
7 ( 27, 0 ) 0
8 ( 25, 0 ) 0
9 ( 47, 0 ) 0
10 ( 54, 0 ) 0
11 ( 46, 0 ) 0
12 ( 46, 0 ) 0
13 ( 37, 0 ) 0
14 ( 72, 0 ) 0
15 ( 69, 0 ) 0
16 ( 35, 0 ) 0
17 ( 74, 0 ) 0
18 ( 66, 0 ) 0
19 ( 41, 0 ) 0
20 ( 73, 0 ) 0
21 ( 76, 0 ) 0
number of -cosmo- surface points = 1011
molecular surface = 215.674 angstrom**2
molecular volume = 119.830 angstrom**3
...... end of -cosmo- initialization ......
G(SMD-CDS) energy (kcal/mol) = 8.050
SMD-CDS SASA (angstrom**2) = 250.136
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.
--- ---------- --------- --------- ---------
H 0.35 45 16.0 434
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
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 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 3.09255E-07
Largest S eigenvalue : 4.58235E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
3.09D-07 8.17D-07 9.22D-07 9.79D-07 2.94D-06 4.58D-06
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Time after variat. SCF: 12465.2
Time prior to 1st pass: 12465.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243352
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -885.3419588543 -1.99D+03 4.19D-08 4.49D-09 12476.4
d= 0,ls=0.0,diis 2 -885.3419588542 6.80D-11 3.19D-08 5.18D-09 12487.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62239280
Stack Space remaining (MW): 62.26 62255924
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -885.3507052948 -8.75D-03 1.85D-03 1.51D-02 12502.1
d= 0,ls=0.0,diis 2 -885.3528648355 -2.16D-03 2.13D-04 2.12D-02 12516.3
d= 0,ls=0.0,diis 3 -885.3548153515 -1.95D-03 9.11D-05 2.29D-03 12530.7
d= 0,ls=0.0,diis 4 -885.3549798872 -1.65D-04 3.58D-05 2.52D-04 12545.0
d= 0,ls=0.0,diis 5 -885.3549965276 -1.66D-05 1.65D-05 1.22D-04 12559.4
d= 0,ls=0.0,diis 6 -885.3550060639 -9.54D-06 6.29D-06 2.26D-05 12573.7
d= 0,ls=0.0,diis 7 -885.3550080646 -2.00D-06 1.71D-06 1.28D-06 12588.1
d= 0,ls=0.0,diis 8 -885.3550082004 -1.36D-07 5.29D-07 8.27D-08 12602.4
Total DFT energy = -885.355008200367
One electron energy = -3388.718454175142
Coulomb energy = 1516.885984789370
Exchange-Corr. energy = -111.948621000825
Nuclear repulsion energy = 1100.635096346614
COSMO energy = -2.209014160384
Numeric. integr. density = 116.000043423700
Total iterative time = 137.2s
COSMO-SMD solvation results
---------------------------
Reference for the SMD model:
Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
internal energy in gas = -885.341958854245
internal energy in solvent = -885.336449257166
delta internal energy = 0.005509597079 ( 3.46 kcal/mol)
total free energy in solvent = -885.367837392291
polarization energy contribution = -0.031388135125 ( -19.70 kcal/mol)
total free energy in solvent including G(SMD-CDS) = -885.355008200367
G(SMD-CDS) energy contribution = 0.012829191924 ( 8.05 kcal/mol)
1 M fixed-concentration free energy of solvation = -0.013049346122 ( -8.19 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.920167D+01
MO Center= 3.3D+00, -8.8D-01, -4.5D-01, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
312 0.552572 15 O s 313 0.463155 15 O s
325 -0.052308 15 O s 321 0.044111 15 O s
267 0.030770 13 N s
Vector 2 Occ=2.000000D+00 E=-1.920157D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
399 0.552557 18 O s 400 0.463143 18 O s
412 -0.052316 18 O s 408 0.044112 18 O s
354 0.030716 16 N s
Vector 3 Occ=2.000000D+00 E=-1.920126D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.552567 14 O s 284 0.463192 14 O s
296 -0.049335 14 O s 292 0.043059 14 O s
267 0.031221 13 N s
Vector 4 Occ=2.000000D+00 E=-1.920119D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
370 0.552553 17 O s 371 0.463180 17 O s
383 -0.049304 17 O s 379 0.043051 17 O s
354 0.031249 16 N s
Vector 5 Occ=2.000000D+00 E=-1.919824D+01
MO Center= -1.2D+00, 3.4D-03, 3.5D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
457 0.517628 20 O s 458 0.433826 20 O s
486 -0.193751 21 O s 487 -0.162330 21 O s
470 -0.060017 20 O s 466 0.043878 20 O s
499 0.035975 21 O s 442 0.032723 19 N px
Vector 6 Occ=2.000000D+00 E=-1.919821D+01
MO Center= -2.6D+00, 7.8D-02, 2.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.517621 21 O s 487 0.433867 21 O s
457 0.193731 20 O s 458 0.162438 20 O s
441 0.050173 19 N s 499 -0.048258 21 O s
495 0.040652 21 O s
Vector 7 Occ=2.000000D+00 E=-1.459277D+01
MO Center= 2.7D+00, -1.4D-01, 3.2D-01, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.558973 13 N s 255 0.457371 13 N s
263 0.050226 13 N s
Vector 8 Occ=2.000000D+00 E=-1.459273D+01
MO Center= -1.5D+00, 7.6D-02, -2.3D+00, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
341 0.558971 16 N s 342 0.457371 16 N s
350 0.050224 16 N s
Vector 9 Occ=2.000000D+00 E=-1.459246D+01
MO Center= -1.6D+00, 3.8D-02, 2.6D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
428 0.559264 19 N s 429 0.457629 19 N s
437 0.052253 19 N s 208 -0.025523 9 C s
Vector 10 Occ=2.000000D+00 E=-1.027913D+01
MO Center= -7.3D-01, 5.2D-02, -1.0D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.564858 6 C s 109 0.452193 6 C s
117 0.060668 6 C s 113 0.032734 6 C s
354 -0.031677 16 N s
Vector 11 Occ=2.000000D+00 E=-1.027907D+01
MO Center= 1.3D+00, -4.9D-02, 1.9D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.564849 8 C s 167 0.452189 8 C s
175 0.060788 8 C s 171 0.032733 8 C s
267 -0.031739 13 N s 189 -0.026209 8 C dxx
Vector 12 Occ=2.000000D+00 E=-1.027493D+01
MO Center= -8.2D-01, 2.9D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.565177 3 C s 41 0.452473 3 C s
49 0.072923 3 C s 441 -0.038301 19 N s
45 0.031618 3 C s
Vector 13 Occ=2.000000D+00 E=-1.026657D+01
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 0.565012 7 C s 138 0.452437 7 C s
142 0.041957 7 C s 146 0.030415 7 C s
Vector 14 Occ=2.000000D+00 E=-1.024488D+01
MO Center= -1.5D+00, 8.2D-02, 1.1D-01, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.564867 4 C s 70 0.452340 4 C s
74 0.044375 4 C s 78 0.025034 4 C s
Vector 15 Occ=2.000000D+00 E=-1.024466D+01
MO Center= 5.6D-01, -2.2D-02, 1.4D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.564866 2 C s 12 0.452341 2 C s
16 0.044877 2 C s 117 0.025539 6 C s
Vector 16 Occ=2.000000D+00 E=-1.019016D+01
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.565215 9 C s 196 0.452747 9 C s
204 0.069696 9 C s 208 0.059591 9 C s
146 -0.041688 7 C s 200 0.032950 9 C s
150 -0.028298 7 C s 53 -0.025583 3 C s
Vector 17 Occ=2.000000D+00 E=-1.272315D+00
MO Center= 1.9D+00, -1.0D-01, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.343254 13 N s 288 0.233902 14 O s
317 0.234565 15 O s 346 0.190774 16 N s
263 0.136276 13 N s 292 0.136651 14 O s
321 0.135277 15 O s 375 0.129260 17 O s
404 0.129676 18 O s 255 -0.122465 13 N s
Vector 18 Occ=2.000000D+00 E=-1.272173D+00
MO Center= -5.7D-01, 2.1D-02, -1.9D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
346 0.341523 16 N s 375 0.234082 17 O s
404 0.234267 18 O s 259 -0.187687 13 N s
350 0.144048 16 N s 379 0.138306 17 O s
408 0.136286 18 O s 288 -0.129390 14 O s
317 -0.129441 15 O s 342 -0.122574 16 N s
Vector 19 Occ=2.000000D+00 E=-1.270098D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.391760 19 N s 462 0.266464 20 O s
491 0.266366 21 O s 466 0.157132 20 O s
495 0.157135 21 O s 437 0.147883 19 N s
429 -0.140012 19 N s 208 -0.104425 9 C s
441 0.102688 19 N s 428 -0.092858 19 N s
Vector 20 Occ=2.000000D+00 E=-1.100793D+00
MO Center= 2.2D+00, -1.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 0.321910 14 O s 317 -0.321902 15 O s
321 -0.223657 15 O s 292 0.221499 14 O s
375 0.155903 17 O s 404 -0.155555 18 O s
262 0.146028 13 N pz 261 0.122482 13 N py
284 -0.109407 14 O s 313 0.109553 15 O s
Vector 21 Occ=2.000000D+00 E=-1.100682D+00
MO Center= -7.9D-01, 3.0D-02, -2.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
375 0.321555 17 O s 404 -0.322336 18 O s
408 -0.223006 18 O s 379 0.221246 17 O s
288 -0.155496 14 O s 317 0.156219 15 O s
348 0.128121 16 N py 347 -0.118234 16 N px
371 -0.109277 17 O s 400 0.109613 18 O s
Vector 22 Occ=2.000000D+00 E=-1.098618D+00
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
462 0.354226 20 O s 491 -0.354268 21 O s
466 0.266065 20 O s 495 -0.266089 21 O s
434 0.180686 19 N px 430 0.127515 19 N px
458 -0.121411 20 O s 487 0.121426 21 O s
436 0.111816 19 N pz 492 -0.086209 21 O px
Vector 23 Occ=2.000000D+00 E=-9.481367D-01
MO Center= -4.5D-02, 1.2D-02, 7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.216723 6 C s 171 0.216411 8 C s
45 0.208122 3 C s 142 0.200211 7 C s
16 0.187728 2 C s 74 0.187964 4 C s
146 0.084580 7 C s 20 0.080257 2 C s
78 0.080503 4 C s 109 -0.079627 6 C s
Vector 24 Occ=2.000000D+00 E=-8.691098D-01
MO Center= -3.7D-01, 1.7D-02, 5.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.296863 3 C s 142 -0.206765 7 C s
441 -0.152204 19 N s 113 -0.127462 6 C s
171 -0.127118 8 C s 436 -0.117365 19 N pz
433 0.111576 19 N s 16 0.109222 2 C s
41 -0.109722 3 C s 74 0.109221 4 C s
Vector 25 Occ=2.000000D+00 E=-8.654449D-01
MO Center= 2.5D-01, -1.4D-03, -4.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.257401 6 C s 171 -0.257853 8 C s
16 -0.156419 2 C s 74 0.156373 4 C s
267 0.155399 13 N s 354 -0.155488 16 N s
260 0.126101 13 N px 349 0.107729 16 N pz
259 -0.105991 13 N s 346 0.105782 16 N s
Vector 26 Occ=2.000000D+00 E=-7.827878D-01
MO Center= 5.5D-01, 3.1D-02, -8.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.269618 9 C s 142 0.246766 7 C s
208 0.222710 9 C s 204 0.129732 9 C s
433 0.110717 19 N s 53 -0.104684 3 C s
150 -0.104874 7 C s 259 -0.103300 13 N s
346 -0.102862 16 N s 153 0.102315 7 C pz
Vector 27 Occ=2.000000D+00 E=-7.589700D-01
MO Center= -2.6D-01, -4.1D-04, 4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
433 0.202868 19 N s 259 0.167880 13 N s
346 0.168072 16 N s 462 -0.132483 20 O s
491 -0.132426 21 O s 208 0.125012 9 C s
466 -0.118564 20 O s 495 -0.118701 21 O s
436 -0.116468 19 N pz 260 -0.113530 13 N px
Vector 28 Occ=2.000000D+00 E=-7.416976D-01
MO Center= -1.0D-01, -8.1D-03, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 0.284800 2 C s 74 -0.284640 4 C s
259 -0.152774 13 N s 346 0.152749 16 N s
46 0.110512 3 C px 317 0.110165 15 O s
404 -0.110040 18 O s 321 0.108548 15 O s
408 -0.108554 18 O s 116 -0.107365 6 C pz
Vector 29 Occ=2.000000D+00 E=-6.951012D-01
MO Center= 5.1D-01, 3.9D-02, -8.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 0.313280 9 C s 142 -0.173844 7 C s
433 -0.157679 19 N s 16 0.113782 2 C s
74 0.113095 4 C s 145 -0.112832 7 C pz
196 -0.111673 9 C s 462 0.098654 20 O s
466 0.098833 20 O s 491 0.098710 21 O s
Vector 30 Occ=2.000000D+00 E=-6.316189D-01
MO Center= 5.3D-01, 2.6D-02, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 0.204307 13 N s 346 -0.201260 16 N s
292 -0.186022 14 O s 379 0.184009 17 O s
288 -0.177331 14 O s 375 0.175225 17 O s
171 -0.159169 8 C s 113 0.157548 6 C s
321 -0.151927 15 O s 317 -0.150504 15 O s
Vector 31 Occ=2.000000D+00 E=-6.280638D-01
MO Center= -2.1D-01, -8.2D-02, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.191974 9 C s 433 -0.187507 19 N s
45 0.168818 3 C s 466 0.155158 20 O s
408 -0.153953 18 O s 495 0.154403 21 O s
321 -0.150784 15 O s 462 0.149885 20 O s
491 0.149176 21 O s 153 0.146716 7 C pz
Vector 32 Occ=2.000000D+00 E=-6.059821D-01
MO Center= -6.8D-01, 4.0D-02, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.335105 9 C s 153 0.215626 7 C pz
466 0.182086 20 O s 495 0.181802 21 O s
53 -0.175107 3 C s 462 0.167311 20 O s
491 0.167214 21 O s 150 -0.161114 7 C s
433 -0.159577 19 N s 436 -0.136954 19 N pz
Vector 33 Occ=2.000000D+00 E=-5.896419D-01
MO Center= 3.5D-01, -8.0D-02, -5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.133078 13 N pz 349 -0.118440 16 N pz
261 -0.110255 13 N py 348 0.108954 16 N py
319 -0.106312 15 O py 442 0.106827 19 N px
406 0.103974 18 O py 114 0.096932 6 C px
174 0.096706 8 C pz 347 0.094934 16 N px
Vector 34 Occ=2.000000D+00 E=-5.773342D-01
MO Center= 2.2D-01, 7.9D-03, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.271644 9 C s 150 -0.154073 7 C s
347 0.149389 16 N px 261 0.143137 13 N py
348 0.132261 16 N py 262 -0.126525 13 N pz
53 -0.122210 3 C s 153 0.116718 7 C pz
290 0.111865 14 O py 377 0.110097 17 O py
Vector 35 Occ=2.000000D+00 E=-5.718059D-01
MO Center= -1.6D+00, 5.3D-02, 2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
435 0.326988 19 N py 431 0.213713 19 N py
439 0.199629 19 N py 493 0.177745 21 O py
464 0.176215 20 O py 497 0.132406 21 O py
468 0.131293 20 O py 489 0.119401 21 O py
460 0.118334 20 O py 47 0.081134 3 C py
Vector 36 Occ=2.000000D+00 E=-5.664506D-01
MO Center= -3.6D-01, 5.6D-02, 5.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 0.137828 13 N px 466 0.136404 20 O s
495 -0.136625 21 O s 462 0.121491 20 O s
491 -0.121747 21 O s 113 -0.119867 6 C s
171 0.120103 8 C s 349 0.112915 16 N pz
465 0.111807 20 O pz 492 0.110213 21 O px
Vector 37 Occ=2.000000D+00 E=-5.621104D-01
MO Center= 5.8D-01, 7.6D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.331075 9 C s 153 0.180499 7 C pz
292 -0.175343 14 O s 150 -0.169310 7 C s
53 -0.164204 3 C s 261 0.163832 13 N py
379 -0.161664 17 O s 348 0.152568 16 N py
288 -0.149409 14 O s 291 -0.137708 14 O pz
Vector 38 Occ=2.000000D+00 E=-5.613647D-01
MO Center= 5.4D-01, -1.2D-01, -1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 -0.186094 16 N py 408 -0.175297 18 O s
261 0.170744 13 N py 321 0.163890 15 O s
404 -0.147344 18 O s 379 0.146215 17 O s
407 0.144956 18 O pz 376 -0.143447 17 O px
317 0.137681 15 O s 292 -0.130237 14 O s
Vector 39 Occ=2.000000D+00 E=-5.497157D-01
MO Center= -1.0D+00, 7.0D-02, 1.6D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 0.195248 20 O s 495 -0.194882 21 O s
492 0.178714 21 O px 434 -0.174691 19 N px
465 0.167319 20 O pz 462 0.149886 20 O s
491 -0.149531 21 O s 488 0.126518 21 O px
461 0.117916 20 O pz 496 0.116442 21 O px
Vector 40 Occ=2.000000D+00 E=-5.464074D-01
MO Center= 2.5D-01, -1.6D-01, -4.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.169309 3 C s 208 -0.159675 9 C s
262 0.143096 13 N pz 349 0.140638 16 N pz
408 0.129090 18 O s 319 -0.128317 15 O py
321 0.128941 15 O s 406 -0.126986 18 O py
17 -0.108747 2 C px 317 0.101826 15 O s
Vector 41 Occ=2.000000D+00 E=-5.183690D-01
MO Center= -1.9D-02, 4.7D-02, 5.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.178787 7 C s 19 0.149284 2 C pz
75 -0.130913 4 C px 203 0.115605 9 C pz
15 0.107546 2 C pz 171 -0.104916 8 C s
113 -0.104213 6 C s 99 0.102813 5 H s
2 0.102224 1 H s 23 0.098905 2 C pz
Vector 42 Occ=2.000000D+00 E=-5.149752D-01
MO Center= 9.7D-02, 2.5D-02, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 0.151941 8 C pz 77 0.136016 4 C pz
114 0.129152 6 C px 143 -0.128672 7 C px
262 -0.116811 13 N pz 17 0.113776 2 C px
46 -0.113737 3 C px 170 0.103906 8 C pz
347 -0.102678 16 N px 73 0.096416 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.558981D-01
MO Center= 7.9D-01, -7.6D-02, -1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.196584 9 C py 144 0.170530 7 C py
225 -0.143950 10 H s 198 0.138599 9 C py
206 0.133637 9 C py 153 0.132729 7 C pz
208 0.125333 9 C s 115 0.117920 6 C py
173 0.117017 8 C py 140 0.109133 7 C py
Vector 44 Occ=2.000000D+00 E=-4.484343D-01
MO Center= -2.2D-01, 6.5D-02, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 0.183387 4 C px 17 0.159998 2 C px
46 -0.157980 3 C px 2 0.133578 1 H s
99 -0.133527 5 H s 71 0.129477 4 C px
19 0.126229 2 C pz 13 0.114490 2 C px
1 0.110225 1 H s 42 -0.109611 3 C px
Vector 45 Occ=2.000000D+00 E=-4.273354D-01
MO Center= 7.0D-01, 5.6D-02, -1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.219365 7 C pz 208 -0.197178 9 C s
203 -0.192114 9 C pz 141 0.147571 7 C pz
143 -0.136029 7 C px 199 -0.134027 9 C pz
174 -0.126416 8 C pz 149 0.125192 7 C pz
201 0.122814 9 C px 114 0.118345 6 C px
Vector 46 Occ=2.000000D+00 E=-4.133324D-01
MO Center= 1.1D+00, 1.5D-01, -1.8D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
201 0.203782 9 C px 235 -0.178391 11 H s
245 0.176921 12 H s 197 0.147906 9 C px
205 0.135868 9 C px 203 0.127529 9 C pz
234 -0.126383 11 H s 244 0.125340 12 H s
199 0.092519 9 C pz 174 0.087700 8 C pz
Vector 47 Occ=2.000000D+00 E=-4.116514D-01
MO Center= 4.2D-01, -7.1D-02, -6.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.191803 9 C py 225 -0.165327 10 H s
47 -0.159250 3 C py 18 -0.138640 2 C py
76 -0.138732 4 C py 198 0.138242 9 C py
206 0.122597 9 C py 224 -0.117014 10 H s
51 -0.103936 3 C py 43 -0.101564 3 C py
Vector 48 Occ=2.000000D+00 E=-3.620134D-01
MO Center= -1.9D-01, -1.3D-02, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.162188 21 O pz 289 0.161259 14 O px
318 0.152461 15 O px 498 0.152705 21 O pz
378 -0.151415 17 O pz 293 0.144148 14 O px
382 -0.140054 17 O pz 322 0.135703 15 O px
465 0.131309 20 O pz 463 -0.115882 20 O px
Vector 49 Occ=2.000000D+00 E=-3.570124D-01
MO Center= 6.6D-01, -5.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.186741 9 C s 290 0.170323 14 O py
153 0.168452 7 C pz 319 -0.168137 15 O py
406 -0.166614 18 O py 377 0.162430 17 O py
180 0.156417 8 C px 323 -0.155734 15 O py
294 0.154633 14 O py 410 -0.153411 18 O py
Vector 50 Occ=2.000000D+00 E=-3.567490D-01
MO Center= -9.2D-01, 1.0D-01, 1.6D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 0.243111 20 O py 493 -0.242787 21 O py
468 0.219650 20 O py 497 -0.219704 21 O py
460 0.166829 20 O py 489 -0.166614 21 O py
378 -0.135476 17 O pz 382 -0.126282 17 O pz
289 -0.116061 14 O px 293 -0.109676 14 O px
Vector 51 Occ=2.000000D+00 E=-3.534392D-01
MO Center= 1.3D-02, 1.8D-03, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
464 -0.159465 20 O py 493 0.159343 21 O py
291 0.152675 14 O pz 406 -0.153167 18 O py
319 0.147724 15 O py 180 -0.146917 8 C px
468 -0.144313 20 O py 497 0.143929 21 O py
378 -0.140327 17 O pz 410 -0.137056 18 O py
Vector 52 Occ=2.000000D+00 E=-3.515480D-01
MO Center= 2.3D-01, 1.4D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
289 0.157899 14 O px 293 0.149617 14 O px
180 -0.141052 8 C px 290 -0.141650 14 O py
320 -0.136068 15 O pz 294 -0.129065 14 O py
378 0.129460 17 O pz 377 0.127656 17 O py
493 -0.125765 21 O py 464 0.123836 20 O py
Vector 53 Occ=2.000000D+00 E=-3.499154D-01
MO Center= -7.3D-01, 2.4D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 -0.184317 21 O pz 498 -0.175869 21 O pz
289 0.172833 14 O px 378 -0.172733 17 O pz
293 0.161945 14 O px 382 -0.161792 17 O pz
465 -0.157724 20 O pz 208 0.137071 9 C s
469 -0.136065 20 O pz 490 -0.129510 21 O pz
Vector 54 Occ=2.000000D+00 E=-3.452920D-01
MO Center= 7.6D-01, -2.9D-01, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.204221 15 O px 405 0.203933 18 O px
322 0.193261 15 O px 409 0.191428 18 O px
314 0.143605 15 O px 401 0.142132 18 O px
320 0.129396 15 O pz 407 0.123378 18 O pz
324 0.120830 15 O pz 411 0.117264 18 O pz
Vector 55 Occ=2.000000D+00 E=-3.413809D-01
MO Center= 4.4D-01, -2.5D-01, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.195695 9 C s 318 0.189917 15 O px
405 -0.189375 18 O px 322 0.185131 15 O px
409 -0.174173 18 O px 378 0.139568 17 O pz
401 -0.132156 18 O px 314 0.131077 15 O px
382 0.130673 17 O pz 204 0.119817 9 C s
Vector 56 Occ=2.000000D+00 E=-3.366002D-01
MO Center= -1.7D+00, 2.7D-02, 2.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
494 0.312109 21 O pz 463 0.297176 20 O px
498 0.289882 21 O pz 467 0.267647 20 O px
490 0.216640 21 O pz 459 0.208156 20 O px
442 -0.130241 19 N px 470 0.129497 20 O s
499 -0.128860 21 O s 469 -0.112316 20 O pz
Vector 57 Occ=2.000000D+00 E=-3.087048D-01
MO Center= 1.8D-01, 5.4D-02, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 0.185310 8 C py 115 -0.178092 6 C py
76 -0.173084 4 C py 18 0.167627 2 C py
80 -0.134475 4 C py 177 0.133843 8 C py
22 0.131700 2 C py 119 -0.129595 6 C py
293 0.129934 14 O px 289 0.128192 14 O px
Vector 58 Occ=2.000000D+00 E=-3.080832D-01
MO Center= 5.7D-02, -3.5D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.221968 3 C py 144 -0.207635 7 C py
51 0.176835 3 C py 148 -0.155637 7 C py
115 -0.144793 6 C py 43 0.143054 3 C py
140 -0.135365 7 C py 173 -0.134013 8 C py
119 -0.109991 6 C py 177 -0.101094 8 C py
Vector 59 Occ=0.000000D+00 E=-1.295613D-01
MO Center= -7.2D-01, 1.1D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
439 0.280169 19 N py 435 0.248038 19 N py
208 0.225369 9 C s 468 -0.207077 20 O py
497 -0.206970 21 O py 148 0.202665 7 C py
144 0.186193 7 C py 464 -0.186001 20 O py
493 -0.185807 21 O py 431 0.164338 19 N py
Vector 60 Occ=0.000000D+00 E=-1.239581D-01
MO Center= 3.7D-01, -3.0D-02, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -0.188519 13 N py 352 0.183578 16 N py
80 -0.174129 4 C py 22 0.172739 2 C py
261 -0.160884 13 N py 266 0.157988 13 N pz
348 0.157130 16 N py 18 0.153014 2 C py
76 -0.151087 4 C py 351 0.147130 16 N px
Vector 61 Occ=0.000000D+00 E=-1.167328D-01
MO Center= 1.2D-01, -2.4D-02, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 0.605246 9 C s 150 -0.302419 7 C s
53 -0.283434 3 C s 153 0.284558 7 C pz
265 -0.198154 13 N py 439 -0.195801 19 N py
352 -0.193284 16 N py 151 -0.174766 7 C px
435 -0.170042 19 N py 261 -0.168717 13 N py
Vector 62 Occ=0.000000D+00 E=-4.547986D-02
MO Center= 1.3D-01, 7.8D-03, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.310739 8 C py 119 0.305759 6 C py
123 0.304460 6 C py 181 -0.300871 8 C py
84 -0.277502 4 C py 26 0.269182 2 C py
22 0.254052 2 C py 80 -0.252505 4 C py
115 0.222402 6 C py 173 -0.223320 8 C py
Vector 63 Occ=0.000000D+00 E=-3.299179D-02
MO Center= -2.8D-01, -2.8D-02, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.471902 7 C py 208 -0.386940 9 C s
227 0.353063 10 H s 51 0.339870 3 C py
55 0.336169 3 C py 123 -0.317983 6 C py
181 -0.317412 8 C py 148 0.308501 7 C py
439 -0.274705 19 N py 47 0.236631 3 C py
Vector 64 Occ=0.000000D+00 E=-6.413218D-03
MO Center= 3.2D-01, 8.9D-02, -5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.594127 9 C s 53 -2.045452 3 C s
441 2.015722 19 N s 27 1.953208 2 C pz
4 -1.844188 1 H s 101 -1.849139 5 H s
150 -1.733961 7 C s 83 -1.712446 4 C px
153 1.413139 7 C pz 56 -1.340469 3 C pz
Vector 65 Occ=0.000000D+00 E= 7.331873D-03
MO Center= 2.9D-01, -3.5D-02, -5.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.017547 9 C s 150 -4.343956 7 C s
53 -3.718653 3 C s 101 2.192316 5 H s
4 2.136425 1 H s 56 2.064739 3 C pz
83 1.732720 4 C px 227 -1.613743 10 H s
182 1.493213 8 C pz 153 1.464193 7 C pz
Vector 66 Occ=0.000000D+00 E= 1.366544D-02
MO Center= -2.9D-01, 1.6D-01, 5.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.042776 1 H s 101 -3.999684 5 H s
83 -3.808639 4 C px 27 -2.914019 2 C pz
25 -2.764115 2 C px 180 2.219826 8 C px
151 -1.845428 7 C px 122 1.730900 6 C px
124 1.632270 6 C pz 85 -1.162029 4 C pz
Vector 67 Occ=0.000000D+00 E= 2.852988D-02
MO Center= 4.3D-01, -1.0D-01, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.282784 9 C s 441 -3.807506 19 N s
267 -3.302008 13 N s 354 -3.304065 16 N s
56 2.234611 3 C pz 247 -2.081225 12 H s
121 2.056000 6 C s 179 2.052793 8 C s
237 -2.061737 11 H s 227 1.707445 10 H s
Vector 68 Occ=0.000000D+00 E= 3.330503D-02
MO Center= 1.2D+00, -2.6D-01, -1.9D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.886177 9 C s 227 -4.276532 10 H s
150 -2.589525 7 C s 441 -2.419344 19 N s
247 2.195944 12 H s 53 -2.181132 3 C s
210 -2.178956 9 C py 237 2.171765 11 H s
56 1.906318 3 C pz 211 1.751703 9 C pz
Vector 69 Occ=0.000000D+00 E= 3.951684D-02
MO Center= 8.6D-01, 7.9D-01, -1.3D+00, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 3.655411 11 H s 247 -3.604728 12 H s
4 3.094733 1 H s 101 -3.087903 5 H s
83 -2.186512 4 C px 27 -1.909322 2 C pz
209 1.904738 9 C px 211 1.168194 9 C pz
25 -1.111109 2 C px 180 -0.905235 8 C px
Vector 70 Occ=0.000000D+00 E= 4.223747D-02
MO Center= -2.8D-02, 3.8D-02, 4.0D-02, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.380748 9 C s 180 3.730674 8 C px
56 -3.590776 3 C pz 124 -3.360075 6 C pz
150 -3.185177 7 C s 53 -2.997537 3 C s
354 -2.633780 16 N s 267 -2.616001 13 N s
153 2.474317 7 C pz 85 2.321076 4 C pz
Vector 71 Occ=0.000000D+00 E= 5.835290D-02
MO Center= -2.9D-01, -2.5D-01, 4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.867050 9 C s 150 -4.321266 7 C s
53 -3.964481 3 C s 153 3.641861 7 C pz
151 -2.271149 7 C px 227 1.924158 10 H s
85 1.726420 4 C pz 211 1.729107 9 C pz
25 -1.374387 2 C px 26 1.321072 2 C py
Vector 72 Occ=0.000000D+00 E= 6.753229D-02
MO Center= 4.2D-01, -8.6D-01, -6.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.056447 8 C px 122 5.999449 6 C px
124 5.982440 6 C pz 267 -5.484060 13 N s
354 5.443268 16 N s 237 4.291592 11 H s
247 -4.253927 12 H s 151 -3.632672 7 C px
182 2.796504 8 C pz 209 2.412406 9 C px
Vector 73 Occ=0.000000D+00 E= 6.826786D-02
MO Center= -1.8D-01, 1.1D-01, 2.3D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.589783 9 C s 153 6.920817 7 C pz
150 -5.582701 7 C s 53 -5.065263 3 C s
151 -4.161209 7 C px 101 -3.734846 5 H s
4 -3.644047 1 H s 211 3.620099 9 C pz
121 2.940965 6 C s 179 2.949623 8 C s
Vector 74 Occ=0.000000D+00 E= 8.205921D-02
MO Center= 5.0D-01, 5.8D-01, -6.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.509244 8 C px 124 3.053989 6 C pz
354 2.357064 16 N s 470 2.292204 20 O s
296 -2.161388 14 O s 267 -2.135089 13 N s
442 -2.104417 19 N px 412 -2.085299 18 O s
499 -2.071523 21 O s 383 1.965451 17 O s
Vector 75 Occ=0.000000D+00 E= 8.226055D-02
MO Center= 3.7D-01, 4.7D-01, -6.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.866561 9 C s 150 -10.629116 7 C s
53 -9.758955 3 C s 441 7.406277 19 N s
153 6.795727 7 C pz 211 4.470608 9 C pz
151 -4.381756 7 C px 152 -2.944706 7 C py
85 2.919880 4 C pz 56 -2.876203 3 C pz
Vector 76 Occ=0.000000D+00 E= 8.861967D-02
MO Center= -2.5D-01, 4.8D-02, 4.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.713497 9 C s 150 -12.135784 7 C s
53 -10.542549 3 C s 153 8.464067 7 C pz
441 5.828938 19 N s 151 -5.270139 7 C px
211 4.606594 9 C pz 25 -3.055227 2 C px
85 2.988662 4 C pz 209 -2.892878 9 C px
Vector 77 Occ=0.000000D+00 E= 9.893719D-02
MO Center= 1.1D-01, 5.7D-03, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 9.912681 13 N s 354 -9.874723 16 N s
180 -8.514911 8 C px 124 -6.968931 6 C pz
122 -4.833706 6 C px 296 -3.442971 14 O s
383 3.399964 17 O s 54 -3.351269 3 C px
25 3.040890 2 C px 85 2.779974 4 C pz
Vector 78 Occ=0.000000D+00 E= 9.920449D-02
MO Center= 2.4D-02, -6.4D-02, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.007520 9 C s 227 -3.625010 10 H s
55 -3.281955 3 C py 152 3.015554 7 C py
210 -2.795854 9 C py 123 -2.702230 6 C py
181 -2.648604 8 C py 84 2.508346 4 C py
26 2.493965 2 C py 247 2.202923 12 H s
Vector 79 Occ=0.000000D+00 E= 1.023578D-01
MO Center= -3.2D-02, -3.4D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 5.933818 19 N s 56 -3.745972 3 C pz
27 3.088934 2 C pz 83 -3.081545 4 C px
227 -2.748724 10 H s 101 -2.646988 5 H s
4 -2.525922 1 H s 54 2.433433 3 C px
121 1.985208 6 C s 179 1.985981 8 C s
Vector 80 Occ=0.000000D+00 E= 1.049095D-01
MO Center= 9.9D-02, -1.5D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 3.435244 8 C px 25 -2.803657 2 C px
83 -2.789739 4 C px 247 -2.711999 12 H s
237 2.686755 11 H s 122 2.655497 6 C px
209 2.645725 9 C px 124 2.597380 6 C pz
151 -2.319015 7 C px 85 -1.837111 4 C pz
Vector 81 Occ=0.000000D+00 E= 1.098603D-01
MO Center= -2.8D-01, 3.3D-01, 4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.624861 4 C px 101 -5.186571 5 H s
4 5.138968 1 H s 27 -5.105378 2 C pz
267 4.697738 13 N s 354 -4.623534 16 N s
180 -3.446442 8 C px 296 -2.789359 14 O s
383 2.754368 17 O s 124 -2.721410 6 C pz
Vector 82 Occ=0.000000D+00 E= 1.121065D-01
MO Center= 2.0D-01, 2.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.789776 9 C s 123 3.110606 6 C py
181 3.076583 8 C py 153 3.029146 7 C pz
237 -2.785040 11 H s 247 -2.796162 12 H s
412 -2.586732 18 O s 325 -2.546515 15 O s
152 -2.330989 7 C py 27 2.291105 2 C pz
Vector 83 Occ=0.000000D+00 E= 1.166927D-01
MO Center= 2.7D-01, -1.5D-01, -4.4D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.930592 9 C s 150 -8.693424 7 C s
53 -7.796773 3 C s 153 7.016166 7 C pz
151 -4.396470 7 C px 296 4.250629 14 O s
383 4.256689 17 O s 441 -4.146664 19 N s
211 4.106206 9 C pz 325 -3.577366 15 O s
Vector 84 Occ=0.000000D+00 E= 1.241915D-01
MO Center= 2.9D-01, -7.6D-02, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.423015 9 C s 150 -20.483240 7 C s
53 -19.289605 3 C s 153 16.639877 7 C pz
151 -10.305229 7 C px 211 8.800085 9 C pz
85 6.359680 4 C pz 27 6.311014 2 C pz
267 6.062253 13 N s 354 6.085588 16 N s
Vector 85 Occ=0.000000D+00 E= 1.292931D-01
MO Center= -1.8D-01, 1.9D-02, 3.0D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 4.636474 1 H s 101 -4.569731 5 H s
27 -3.737852 2 C pz 83 -3.573333 4 C px
470 3.166865 20 O s 499 -3.152435 21 O s
124 -2.719353 6 C pz 412 -2.509860 18 O s
325 2.474123 15 O s 180 -2.237466 8 C px
Vector 86 Occ=0.000000D+00 E= 1.297756D-01
MO Center= 1.1D+00, 3.3D-01, -1.7D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.105805 9 C s 441 -6.718515 19 N s
150 -6.494724 7 C s 56 6.130416 3 C pz
53 -5.781569 3 C s 27 -4.216200 2 C pz
83 4.073294 4 C px 182 3.973923 8 C pz
54 -3.703797 3 C px 124 3.608150 6 C pz
Vector 87 Occ=0.000000D+00 E= 1.419827D-01
MO Center= -1.6D-01, -1.6D-01, 2.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.991458 4 C px 354 -4.829217 16 N s
208 4.804357 9 C s 267 -4.718471 13 N s
101 4.667792 5 H s 4 4.623854 1 H s
27 -4.139324 2 C pz 227 -4.092205 10 H s
441 -3.611042 19 N s 150 -3.369598 7 C s
Vector 88 Occ=0.000000D+00 E= 1.443143D-01
MO Center= -7.0D-01, 1.0D-01, 1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.053587 9 C s 441 -18.350402 19 N s
56 14.617698 3 C pz 150 -9.261521 7 C s
54 -8.960807 3 C px 53 -8.485893 3 C s
182 6.554310 8 C pz 153 6.344740 7 C pz
124 5.819652 6 C pz 211 5.801809 9 C pz
Vector 89 Occ=0.000000D+00 E= 1.490105D-01
MO Center= 4.6D-01, 5.0D-01, -6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 9.593875 8 C px 83 -8.297588 4 C px
122 7.848235 6 C px 151 -7.709107 7 C px
25 -7.011265 2 C px 124 6.621735 6 C pz
27 -5.949668 2 C pz 237 5.826351 11 H s
247 -5.785126 12 H s 4 5.628752 1 H s
Vector 90 Occ=0.000000D+00 E= 1.543836D-01
MO Center= -5.4D-02, 6.9D-02, 1.1D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.372523 19 N px 25 6.156742 2 C px
470 -5.844427 20 O s 499 5.842468 21 O s
180 -5.600270 8 C px 83 4.992144 4 C px
85 4.453967 4 C pz 124 -4.430345 6 C pz
296 -4.436270 14 O s 383 4.418002 17 O s
Vector 91 Occ=0.000000D+00 E= 1.554336D-01
MO Center= 1.0D+00, 7.9D-02, -1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 6.734007 9 C py 227 6.548139 10 H s
124 -5.363996 6 C pz 237 -5.186565 11 H s
247 -5.202679 12 H s 180 5.036132 8 C px
153 4.483906 7 C pz 55 -3.697649 3 C py
85 3.200794 4 C pz 121 3.182801 6 C s
Vector 92 Occ=0.000000D+00 E= 1.566288D-01
MO Center= 2.7D-01, 2.0D-02, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.305336 8 C px 267 -4.908175 13 N s
354 4.821086 16 N s 124 4.288477 6 C pz
25 -4.177303 2 C px 54 4.023154 3 C px
442 -4.036603 19 N px 85 -3.893632 4 C pz
470 3.042633 20 O s 499 -3.045506 21 O s
Vector 93 Occ=0.000000D+00 E= 1.618000D-01
MO Center= 7.7D-02, -1.2D-01, -1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.134192 9 C s 153 11.709765 7 C pz
124 -8.400357 6 C pz 180 7.432345 8 C px
53 -7.320627 3 C s 151 -7.179414 7 C px
85 7.040209 4 C pz 150 -7.071917 7 C s
25 -6.023432 2 C px 56 -5.117286 3 C pz
Vector 94 Occ=0.000000D+00 E= 1.631655D-01
MO Center= 2.3D-01, -3.5D-02, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.930291 13 N s 441 4.315109 19 N s
354 4.119794 16 N s 210 3.368051 9 C py
152 -3.214701 7 C py 325 -3.026473 15 O s
208 2.761876 9 C s 247 -2.549488 12 H s
56 -2.430236 3 C pz 49 -2.331284 3 C s
Vector 95 Occ=0.000000D+00 E= 1.638681D-01
MO Center= 2.8D-01, -2.2D-01, -5.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 10.458080 8 C px 124 8.736603 6 C pz
354 7.912451 16 N s 267 -7.558016 13 N s
412 -7.009038 18 O s 325 6.802180 15 O s
122 6.392500 6 C px 181 -6.185605 8 C py
25 -5.698915 2 C px 123 5.507579 6 C py
Vector 96 Occ=0.000000D+00 E= 1.749290D-01
MO Center= 2.0D-01, 1.5D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.638740 13 N s 354 -6.090832 16 N s
54 4.490682 3 C px 442 -3.838432 19 N px
25 -3.704421 2 C px 296 -3.570462 14 O s
83 -3.488368 4 C px 383 3.490049 17 O s
124 -3.378497 6 C pz 180 -3.384649 8 C px
Vector 97 Occ=0.000000D+00 E= 1.780270D-01
MO Center= 7.1D-01, 2.1D-01, -1.2D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.501383 9 C s 153 18.953314 7 C pz
150 -18.073490 7 C s 53 -17.166155 3 C s
354 -14.843391 16 N s 267 -14.606172 13 N s
151 -11.870058 7 C px 180 10.983981 8 C px
85 9.518969 4 C pz 121 9.378290 6 C s
Vector 98 Occ=0.000000D+00 E= 1.877383D-01
MO Center= 1.1D-01, -2.1D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.307985 9 C s 150 -15.162694 7 C s
53 -12.055710 3 C s 441 9.194540 19 N s
153 7.535077 7 C pz 211 7.052524 9 C pz
152 6.171291 7 C py 124 4.591271 6 C pz
209 -4.573117 9 C px 354 4.568287 16 N s
Vector 99 Occ=0.000000D+00 E= 1.892783D-01
MO Center= 5.2D-02, -2.1D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.852325 19 N px 470 -5.988100 20 O s
499 5.877785 21 O s 124 -4.929933 6 C pz
85 4.820121 4 C pz 267 4.248436 13 N s
444 4.226672 19 N pz 151 -4.161155 7 C px
354 -3.995231 16 N s 182 3.833457 8 C pz
Vector 100 Occ=0.000000D+00 E= 1.895274D-01
MO Center= -2.8D-02, 1.8D-01, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 16.711307 19 N s 208 15.391041 9 C s
150 -11.721427 7 C s 152 -8.794061 7 C py
53 -8.195710 3 C s 56 -6.924968 3 C pz
181 5.935061 8 C py 123 5.891997 6 C py
267 5.287171 13 N s 354 5.198478 16 N s
Vector 101 Occ=0.000000D+00 E= 1.969158D-01
MO Center= 2.8D-01, 4.3D-02, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -17.138353 13 N s 354 17.167963 16 N s
180 16.898322 8 C px 122 12.842450 6 C px
124 12.296755 6 C pz 151 -9.106135 7 C px
182 5.990470 8 C pz 153 -5.765999 7 C pz
383 -5.339623 17 O s 296 5.284627 14 O s
Vector 102 Occ=0.000000D+00 E= 2.002220D-01
MO Center= 1.4D-02, -5.5D-02, -3.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 39.445386 9 C s 150 -18.144117 7 C s
53 -16.441917 3 C s 153 13.501332 7 C pz
152 -9.149839 7 C py 151 -8.904689 7 C px
211 7.427665 9 C pz 182 6.253816 8 C pz
123 6.221300 6 C py 181 6.000987 8 C py
Vector 103 Occ=0.000000D+00 E= 2.053996D-01
MO Center= -4.5D-01, 1.5D-01, 7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.467773 9 C s 150 -18.594470 7 C s
153 17.516209 7 C pz 53 -17.347981 3 C s
151 -10.509224 7 C px 56 9.143378 3 C pz
211 8.992890 9 C pz 441 -7.417528 19 N s
54 -5.775413 3 C px 209 -5.734779 9 C px
Vector 104 Occ=0.000000D+00 E= 2.084321D-01
MO Center= -1.7D-01, -3.9D-01, 2.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 15.589428 19 N s 56 -13.907962 3 C pz
267 -11.504945 13 N s 354 -11.377186 16 N s
152 9.948251 7 C py 180 8.737934 8 C px
54 8.522900 3 C px 124 -8.346327 6 C pz
181 -7.893393 8 C py 123 -7.277529 6 C py
Vector 105 Occ=0.000000D+00 E= 2.171512D-01
MO Center= 4.7D-01, -1.4D-02, -7.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 8.464067 8 C px 354 7.885073 16 N s
267 -7.714510 13 N s 124 7.569917 6 C pz
25 -5.396186 2 C px 85 -4.913117 4 C pz
270 4.806764 13 N pz 412 -4.716793 18 O s
325 4.687475 15 O s 122 4.089967 6 C px
Vector 106 Occ=0.000000D+00 E= 2.288739D-01
MO Center= -5.5D-02, -1.9D-01, 8.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 7.264251 6 C pz 441 -7.099734 19 N s
180 -5.999687 8 C px 267 5.723322 13 N s
354 5.679457 16 N s 56 5.208684 3 C pz
182 4.485462 8 C pz 54 -3.371543 3 C px
153 -3.345345 7 C pz 25 3.325360 2 C px
Vector 107 Occ=0.000000D+00 E= 2.316810D-01
MO Center= -2.7D-02, 2.6D-02, 3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 18.512687 8 C px 124 15.027191 6 C pz
122 11.667077 6 C px 151 -11.579042 7 C px
85 -8.411836 4 C pz 153 -6.945634 7 C pz
25 -6.531277 2 C px 442 -6.164404 19 N px
27 5.800076 2 C pz 54 5.140829 3 C px
Vector 108 Occ=0.000000D+00 E= 2.333585D-01
MO Center= 1.9D-01, 3.4D-01, -2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.681068 9 C s 150 -23.046118 7 C s
153 22.325223 7 C pz 53 -22.029537 3 C s
151 -13.305465 7 C px 441 -10.564390 19 N s
211 10.299533 9 C pz 56 8.820868 3 C pz
152 7.762537 7 C py 209 -6.630599 9 C px
Vector 109 Occ=0.000000D+00 E= 2.421014D-01
MO Center= 2.9D-01, 4.6D-02, -4.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.191051 6 C px 354 7.462224 16 N s
151 -7.294069 7 C px 267 -7.295041 13 N s
182 6.525588 8 C pz 180 5.260587 8 C px
270 -5.156709 13 N pz 153 -4.439226 7 C pz
355 -4.446539 16 N px 383 -4.273191 17 O s
Vector 110 Occ=0.000000D+00 E= 2.487213D-01
MO Center= -2.3D-01, 1.4D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 8.153142 13 N s 354 7.937175 16 N s
180 -5.012986 8 C px 83 -4.958080 4 C px
27 4.262361 2 C pz 124 4.005237 6 C pz
123 -2.742084 6 C py 122 2.538564 6 C px
25 2.475080 2 C px 152 2.450003 7 C py
Vector 111 Occ=0.000000D+00 E= 2.524436D-01
MO Center= -7.5D-02, 3.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 43.727343 9 C s 53 -21.117457 3 C s
150 -20.796837 7 C s 153 19.013375 7 C pz
151 -11.959011 7 C px 211 9.666919 9 C pz
56 6.506582 3 C pz 124 6.157476 6 C pz
209 -6.046852 9 C px 182 5.704301 8 C pz
Vector 112 Occ=0.000000D+00 E= 2.544612D-01
MO Center= -3.6D-01, -1.6D-01, 5.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.871199 13 N s 354 -6.775675 16 N s
180 -5.652366 8 C px 124 -5.423711 6 C pz
181 3.267447 8 C py 412 2.942338 18 O s
27 -2.846088 2 C pz 123 -2.839765 6 C py
325 -2.822100 15 O s 85 2.757389 4 C pz
Vector 113 Occ=0.000000D+00 E= 2.587904D-01
MO Center= 2.1D-02, -3.4D-02, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 42.628432 9 C s 150 -24.460286 7 C s
53 -22.242758 3 C s 153 21.688454 7 C pz
151 -13.492798 7 C px 85 11.105182 4 C pz
25 -9.719470 2 C px 211 8.070361 9 C pz
24 -6.949460 2 C s 82 -6.942418 4 C s
Vector 114 Occ=0.000000D+00 E= 2.615977D-01
MO Center= -4.9D-02, -7.0D-02, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 6.074637 19 N px 470 -5.065024 20 O s
499 5.083440 21 O s 25 4.443934 2 C px
444 3.765515 19 N pz 267 -3.412211 13 N s
354 3.368611 16 N s 85 3.345214 4 C pz
269 3.282679 13 N py 356 -3.270840 16 N py
Vector 115 Occ=0.000000D+00 E= 2.739335D-01
MO Center= -3.8D-01, -5.3D-02, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.610631 9 C s 267 7.133718 13 N s
150 -6.623537 7 C s 53 -5.824362 3 C s
442 -5.231713 19 N px 153 4.484379 7 C pz
354 -4.497922 16 N s 444 -4.148034 19 N pz
122 -4.118138 6 C px 499 -3.499016 21 O s
Vector 116 Occ=0.000000D+00 E= 2.739825D-01
MO Center= 1.4D-02, 9.9D-02, -1.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 49.664676 9 C s 150 -26.031411 7 C s
53 -22.891724 3 C s 153 15.863435 7 C pz
151 -10.264863 7 C px 182 9.643792 8 C pz
56 9.551409 3 C pz 211 9.017305 9 C pz
124 8.029173 6 C pz 24 -7.526096 2 C s
Vector 117 Occ=0.000000D+00 E= 2.807254D-01
MO Center= 6.0D-04, -4.2D-01, -4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 6.971265 16 N s 267 6.921344 13 N s
150 -4.290649 7 C s 325 -3.742360 15 O s
412 -3.746862 18 O s 355 3.624311 16 N px
356 -3.604684 16 N py 117 -3.422444 6 C s
175 -3.428466 8 C s 270 -3.415502 13 N pz
Vector 118 Occ=0.000000D+00 E= 2.921013D-01
MO Center= -4.9D-01, -6.1D-02, 7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 9.379092 7 C px 267 -7.967773 13 N s
354 7.811899 16 N s 180 -6.240187 8 C px
153 6.107027 7 C pz 25 5.898430 2 C px
83 5.871826 4 C px 122 -5.103744 6 C px
124 -4.740520 6 C pz 442 -4.465957 19 N px
Vector 119 Occ=0.000000D+00 E= 2.939070D-01
MO Center= -9.7D-02, 3.1D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 15.182906 7 C pz 208 14.521880 9 C s
151 -9.565058 7 C px 27 9.286212 2 C pz
85 8.783051 4 C pz 53 -8.437600 3 C s
124 -8.097467 6 C pz 180 6.786545 8 C px
150 -6.622259 7 C s 83 -6.148918 4 C px
Vector 120 Occ=0.000000D+00 E= 2.974296D-01
MO Center= 1.1D-01, 9.6D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 9.622189 2 C px 83 8.513298 4 C px
151 8.122403 7 C px 85 6.741798 4 C pz
442 6.563593 19 N px 122 -6.367893 6 C px
180 -6.381664 8 C px 54 -5.686858 3 C px
153 5.142166 7 C pz 357 5.093098 16 N pz
Vector 121 Occ=0.000000D+00 E= 3.027324D-01
MO Center= 1.1D-01, -3.0D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
150 4.916488 7 C s 153 -4.774736 7 C pz
443 -4.283391 19 N py 53 3.666126 3 C s
412 3.446001 18 O s 25 3.336962 2 C px
55 3.351045 3 C py 356 3.225585 16 N py
325 3.121678 15 O s 269 2.991661 13 N py
Vector 122 Occ=0.000000D+00 E= 3.037721D-01
MO Center= -1.6D-01, -1.1D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 10.452087 2 C px 442 8.967287 19 N px
85 8.745914 4 C pz 54 -8.686391 3 C px
83 6.615242 4 C px 355 -6.098467 16 N px
270 -5.920100 13 N pz 444 5.556444 19 N pz
56 -5.509005 3 C pz 499 5.047195 21 O s
Vector 123 Occ=0.000000D+00 E= 3.129516D-01
MO Center= 3.2D-01, 1.1D-01, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.529267 13 N s 354 5.135474 16 N s
441 -5.082013 19 N s 146 4.633378 7 C s
412 -4.445492 18 O s 152 -4.360733 7 C py
325 -4.345129 15 O s 123 3.462725 6 C py
270 -3.453594 13 N pz 150 -3.084966 7 C s
Vector 124 Occ=0.000000D+00 E= 3.133959D-01
MO Center= 1.1D-01, -3.1D-02, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 5.161718 14 O s 383 -5.049771 17 O s
83 -4.620386 4 C px 354 4.056642 16 N s
181 4.002418 8 C py 25 -3.789773 2 C px
4 3.528572 1 H s 101 -3.517469 5 H s
27 -3.484189 2 C pz 267 -3.489827 13 N s
Vector 125 Occ=0.000000D+00 E= 3.201946D-01
MO Center= -2.4D-01, 5.5D-02, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 20.546536 9 C s 153 10.549336 7 C pz
53 -9.275557 3 C s 267 -8.216701 13 N s
354 -7.563712 16 N s 150 -7.285333 7 C s
151 -7.129382 7 C px 121 5.852752 6 C s
179 5.876443 8 C s 180 5.762511 8 C px
Vector 126 Occ=0.000000D+00 E= 3.205339D-01
MO Center= 2.6D-01, 5.5D-01, -4.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 17.589236 8 C px 124 13.628396 6 C pz
122 12.703742 6 C px 25 -9.979537 2 C px
83 -8.763654 4 C px 151 -8.641849 7 C px
354 8.475806 16 N s 267 -7.936171 13 N s
54 7.355642 3 C px 85 -6.924759 4 C pz
Vector 127 Occ=0.000000D+00 E= 3.235375D-01
MO Center= -3.7D-01, -4.7D-02, 6.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 8.454165 3 C pz 55 8.025885 3 C py
85 -6.524727 4 C pz 25 4.895157 2 C px
443 -4.895887 19 N py 54 -4.738884 3 C px
26 -4.309789 2 C py 27 -4.145726 2 C pz
84 -4.095408 4 C py 441 3.889135 19 N s
Vector 128 Occ=0.000000D+00 E= 3.314453D-01
MO Center= 2.3D-01, -1.7D-01, -4.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
27 6.073958 2 C pz 83 5.544443 4 C px
209 -5.420078 9 C px 122 -5.105119 6 C px
182 -5.054465 8 C pz 151 4.906570 7 C px
356 4.899668 16 N py 269 -4.744537 13 N py
181 3.672720 8 C py 123 -3.341041 6 C py
Vector 129 Occ=0.000000D+00 E= 3.344862D-01
MO Center= 4.1D-01, -2.5D-01, -6.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 15.033573 6 C pz 85 -13.069453 4 C pz
180 -12.149732 8 C px 56 11.021023 3 C pz
25 10.890985 2 C px 182 9.449502 8 C pz
208 9.473685 9 C s 153 -8.926812 7 C pz
27 -7.487905 2 C pz 270 -7.165485 13 N pz
Vector 130 Occ=0.000000D+00 E= 3.387271D-01
MO Center= -1.5D-01, -8.7D-02, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 35.622105 9 C s 153 21.539677 7 C pz
53 -17.784575 3 C s 150 -15.561394 7 C s
151 -13.155640 7 C px 27 8.532258 2 C pz
441 8.515741 19 N s 83 -6.991732 4 C px
121 6.068975 6 C s 179 6.078120 8 C s
Vector 131 Occ=0.000000D+00 E= 3.432033D-01
MO Center= 1.1D-01, -6.8D-02, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 11.535757 8 C px 124 11.394817 6 C pz
27 7.662745 2 C pz 85 -5.959142 4 C pz
83 5.317149 4 C px 267 -5.017293 13 N s
354 4.994993 16 N s 4 -4.773301 1 H s
101 4.741160 5 H s 442 -3.241416 19 N px
Vector 132 Occ=0.000000D+00 E= 3.496239D-01
MO Center= 6.2D-01, -4.1D-01, -1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 11.483964 7 C pz 210 8.258662 9 C py
227 7.640902 10 H s 151 -7.553498 7 C px
441 7.281513 19 N s 226 7.099397 10 H s
354 -7.072270 16 N s 267 -6.794912 13 N s
208 -6.169348 9 C s 152 -5.452305 7 C py
Vector 133 Occ=0.000000D+00 E= 3.500240D-01
MO Center= 8.6D-02, 2.2D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 9.342187 4 C pz 124 -9.151290 6 C pz
25 7.921650 2 C px 180 -7.824618 8 C px
325 -7.732534 15 O s 412 7.704190 18 O s
270 -7.144005 13 N pz 442 6.898176 19 N px
357 5.563167 16 N pz 54 -5.403548 3 C px
Vector 134 Occ=0.000000D+00 E= 3.553328D-01
MO Center= 2.7D-01, 2.3D-01, -4.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 41.981556 9 C s 153 25.607396 7 C pz
150 -21.326631 7 C s 53 -20.096688 3 C s
85 18.483055 4 C pz 151 -16.218945 7 C px
180 15.836053 8 C px 25 -15.298532 2 C px
124 -14.878306 6 C pz 27 11.108243 2 C pz
Vector 135 Occ=0.000000D+00 E= 3.672171D-01
MO Center= 5.3D-01, 4.2D-02, -8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.136745 13 N s 354 10.615614 16 N s
208 9.876073 9 C s 325 -9.695991 15 O s
412 -9.445461 18 O s 153 6.964272 7 C pz
85 6.598870 4 C pz 124 -6.447437 6 C pz
55 -6.232336 3 C py 180 5.787344 8 C px
Vector 136 Occ=0.000000D+00 E= 3.716176D-01
MO Center= 2.5D-01, -6.0D-01, -4.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 13.764597 7 C px 354 11.571381 16 N s
267 -11.452414 13 N s 122 -9.678962 6 C px
442 8.780316 19 N px 153 8.621058 7 C pz
182 -8.445334 8 C pz 270 8.004418 13 N pz
54 -6.748757 3 C px 355 6.744905 16 N px
Vector 137 Occ=0.000000D+00 E= 3.853232D-01
MO Center= -2.1D-02, 1.5D-01, 3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -8.664496 19 N px 180 8.407306 8 C px
27 8.175582 2 C pz 124 7.880021 6 C pz
267 -6.792866 13 N s 499 -6.786013 21 O s
354 6.652142 16 N s 470 6.396519 20 O s
85 -6.050081 4 C pz 83 5.841713 4 C px
Vector 138 Occ=0.000000D+00 E= 3.878751D-01
MO Center= -4.8D-01, 1.5D-01, 8.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 30.503430 9 C s 441 -22.453751 19 N s
56 17.847216 3 C pz 53 -12.421816 3 C s
150 -12.195347 7 C s 470 11.420089 20 O s
499 11.244904 21 O s 54 -11.004472 3 C px
182 10.841380 8 C pz 124 10.782098 6 C pz
Vector 139 Occ=0.000000D+00 E= 3.922942D-01
MO Center= -3.2D-01, 7.2D-03, 8.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 26.119028 7 C pz 441 -23.710554 19 N s
208 21.861589 9 C s 53 -15.293153 3 C s
151 -13.746349 7 C px 150 -10.528756 7 C s
56 10.436434 3 C pz 470 8.884000 20 O s
499 8.807867 21 O s 267 8.189982 13 N s
Vector 140 Occ=0.000000D+00 E= 3.931145D-01
MO Center= 5.2D-01, -2.4D-01, -1.2D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -25.935543 16 N s 267 24.724665 13 N s
180 -17.067428 8 C px 122 -16.529626 6 C px
151 15.493080 7 C px 383 13.652135 17 O s
296 -13.031399 14 O s 124 -11.326822 6 C pz
325 -9.845411 15 O s 355 9.775204 16 N px
Vector 141 Occ=0.000000D+00 E= 4.128646D-01
MO Center= -3.9D-01, -1.6D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 21.024897 7 C pz 208 19.056105 9 C s
354 -15.389634 16 N s 267 -15.257594 13 N s
151 -13.119893 7 C px 53 -12.716778 3 C s
121 9.327207 6 C s 179 9.323125 8 C s
150 -8.940599 7 C s 383 8.681926 17 O s
Vector 142 Occ=0.000000D+00 E= 4.226827D-01
MO Center= 2.8D-01, 1.1D-01, -4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 17.253148 13 N s 354 17.311030 16 N s
124 13.086529 6 C pz 325 -11.942973 15 O s
412 -11.917148 18 O s 180 -11.774588 8 C px
441 -11.832554 19 N s 56 8.420137 3 C pz
153 -8.405664 7 C pz 85 -7.724316 4 C pz
Vector 143 Occ=0.000000D+00 E= 4.332724D-01
MO Center= 8.7D-01, 5.5D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 11.161347 14 O s 383 11.127414 17 O s
441 11.045546 19 N s 325 -8.555667 15 O s
412 -8.491657 18 O s 356 -6.002026 16 N py
270 -5.906572 13 N pz 269 -5.754889 13 N py
56 -5.717056 3 C pz 355 5.089097 16 N px
Vector 144 Occ=0.000000D+00 E= 4.448746D-01
MO Center= -2.5D-01, 1.0D-01, 3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 12.857908 8 C px 124 11.780053 6 C pz
354 11.732653 16 N s 267 -11.117323 13 N s
78 -7.544196 4 C s 20 7.456441 2 C s
122 6.351101 6 C px 412 -5.742426 18 O s
325 5.513340 15 O s 85 -5.217093 4 C pz
Vector 145 Occ=0.000000D+00 E= 4.501801D-01
MO Center= 2.0D-01, -1.9D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 16.812296 13 N s 354 16.467698 16 N s
180 -10.939402 8 C px 56 10.486957 3 C pz
146 -9.280211 7 C s 124 8.909022 6 C pz
25 7.415400 2 C px 296 -7.193565 14 O s
383 -7.033428 17 O s 153 6.872686 7 C pz
Vector 146 Occ=0.000000D+00 E= 4.630214D-01
MO Center= 4.1D-01, -4.7D-02, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -14.677252 18 O s 325 14.593690 15 O s
383 14.507627 17 O s 296 -14.378046 14 O s
270 13.597401 13 N pz 355 11.087972 16 N px
356 -10.564500 16 N py 269 9.987402 13 N py
123 7.632518 6 C py 357 -7.387929 16 N pz
Vector 147 Occ=0.000000D+00 E= 4.662500D-01
MO Center= -2.5D-01, -1.7D-02, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 40.619005 9 C s 150 -19.608427 7 C s
53 -19.296821 3 C s 153 17.050074 7 C pz
56 13.864626 3 C pz 441 -13.350942 19 N s
78 10.620682 4 C s 20 10.562322 2 C s
151 -10.497001 7 C px 117 -9.423073 6 C s
Vector 148 Occ=0.000000D+00 E= 4.693248D-01
MO Center= -3.5D-01, 1.3D-01, 6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 15.124949 20 O s 499 -15.143023 21 O s
267 13.412396 13 N s 354 -13.356204 16 N s
180 -13.202812 8 C px 442 -12.010899 19 N px
124 -10.857025 6 C pz 412 9.129415 18 O s
325 -8.932536 15 O s 122 -8.050535 6 C px
Vector 149 Occ=0.000000D+00 E= 4.728372D-01
MO Center= 1.7D-01, 1.4D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 58.441363 9 C s 150 -30.446542 7 C s
53 -26.444918 3 C s 153 24.246812 7 C pz
441 18.743648 19 N s 151 -15.085073 7 C px
211 10.576706 9 C pz 204 8.086597 9 C s
182 7.490277 8 C pz 122 -7.034053 6 C px
Vector 150 Occ=0.000000D+00 E= 4.914637D-01
MO Center= 8.6D-01, -2.6D-01, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.329007 9 C s 153 12.983356 7 C pz
53 -12.005779 3 C s 325 11.940854 15 O s
150 -10.688062 7 C s 412 10.683021 18 O s
441 -9.921804 19 N s 56 9.763099 3 C pz
296 -8.817185 14 O s 151 -8.157257 7 C px
Vector 151 Occ=0.000000D+00 E= 4.918023D-01
MO Center= -6.1D-01, 1.2D-01, 8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -14.192122 21 O s 470 13.679473 20 O s
383 11.185219 17 O s 442 -10.547582 19 N px
296 -9.787849 14 O s 412 -8.730736 18 O s
356 -7.233062 16 N py 325 6.782738 15 O s
444 -6.216434 19 N pz 269 6.139960 13 N py
Vector 152 Occ=0.000000D+00 E= 4.981997D-01
MO Center= 3.1D-01, -1.5D-01, -5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 51.703234 9 C s 150 -26.313980 7 C s
53 -24.241011 3 C s 153 22.660098 7 C pz
151 -14.067530 7 C px 211 9.800744 9 C pz
204 6.143551 9 C s 209 -6.151902 9 C px
441 5.820748 19 N s 85 5.658784 4 C pz
Vector 153 Occ=0.000000D+00 E= 5.060594D-01
MO Center= -4.4D-01, -6.1D-02, 7.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 20.114859 19 N px 470 -19.939585 20 O s
499 19.923422 21 O s 180 -16.073140 8 C px
124 -13.829104 6 C pz 85 12.413787 4 C pz
444 12.439128 19 N pz 25 12.176838 2 C px
296 -8.380348 14 O s 54 -8.331663 3 C px
Vector 154 Occ=0.000000D+00 E= 5.103212D-01
MO Center= 5.4D-02, -1.7D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 13.757703 19 N px 470 -13.572914 20 O s
499 13.581755 21 O s 25 8.567827 2 C px
444 8.509026 19 N pz 117 -8.335418 6 C s
175 8.291207 8 C s 85 8.000333 4 C pz
412 7.732658 18 O s 325 -7.636892 15 O s
Vector 155 Occ=0.000000D+00 E= 5.130068D-01
MO Center= -6.3D-01, -1.1D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.340787 9 C s 441 -4.614001 19 N s
56 4.217478 3 C pz 267 -3.975253 13 N s
354 -3.955819 16 N s 49 3.914535 3 C s
53 -3.589655 3 C s 153 3.198400 7 C pz
150 -3.056342 7 C s 55 -2.803595 3 C py
Vector 156 Occ=0.000000D+00 E= 5.265653D-01
MO Center= 7.0D-01, -2.8D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 8.794881 19 N px 180 -8.094380 8 C px
85 8.021009 4 C pz 325 -8.056912 15 O s
499 7.882682 21 O s 412 7.840774 18 O s
470 -7.796879 20 O s 25 7.621335 2 C px
124 -7.590525 6 C pz 270 -6.580993 13 N pz
Vector 157 Occ=0.000000D+00 E= 5.287657D-01
MO Center= -1.7D-01, 1.8D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 22.538748 9 C s 441 -14.313569 19 N s
53 -10.663820 3 C s 56 10.596977 3 C pz
153 10.204436 7 C pz 49 9.883704 3 C s
150 -9.281436 7 C s 354 7.386964 16 N s
267 7.160156 13 N s 151 -6.505387 7 C px
Vector 158 Occ=0.000000D+00 E= 5.461702D-01
MO Center= -1.2D-01, 3.6D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 3.926126 15 O s 412 -3.830232 18 O s
356 -3.681313 16 N py 269 3.622537 13 N py
296 -3.345568 14 O s 383 3.258742 17 O s
181 -3.158968 8 C py 123 3.059736 6 C py
270 3.042051 13 N pz 442 2.556927 19 N px
Vector 159 Occ=0.000000D+00 E= 5.495728D-01
MO Center= 9.7D-01, 5.9D-04, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 14.050165 9 C s 153 11.336267 7 C pz
53 -7.968580 3 C s 150 -7.444373 7 C s
151 -6.891705 7 C px 441 -4.454143 19 N s
117 -4.309439 6 C s 56 4.285591 3 C pz
175 -4.267520 8 C s 325 3.985361 15 O s
Vector 160 Occ=0.000000D+00 E= 5.584801D-01
MO Center= 7.4D-01, 1.6D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.412018 13 N s 354 -11.360897 16 N s
180 -9.379444 8 C px 124 -7.618738 6 C pz
122 -5.986837 6 C px 175 -5.047728 8 C s
117 4.996116 6 C s 412 4.052431 18 O s
325 -3.972842 15 O s 25 3.912158 2 C px
Vector 161 Occ=0.000000D+00 E= 5.672738D-01
MO Center= 9.6D-01, 2.6D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.712083 19 N s 49 -8.488158 3 C s
56 -5.780109 3 C pz 124 -5.754566 6 C pz
153 5.270501 7 C pz 27 4.791592 2 C pz
182 -4.804788 8 C pz 204 -4.703048 9 C s
267 -4.371643 13 N s 180 4.147499 8 C px
Vector 162 Occ=0.000000D+00 E= 5.869319D-01
MO Center= -2.3D-01, 9.9D-02, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 27.555863 9 C s 153 14.249442 7 C pz
53 -14.069641 3 C s 150 -13.821915 7 C s
204 10.046511 9 C s 354 9.241798 16 N s
267 9.190737 13 N s 151 -8.902403 7 C px
441 8.616632 19 N s 27 7.172336 2 C pz
Vector 163 Occ=0.000000D+00 E= 5.990480D-01
MO Center= -2.9D-01, -9.2D-03, -3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 -9.173482 19 N s 117 9.126030 6 C s
267 -6.455814 13 N s 78 -5.919298 4 C s
175 5.327135 8 C s 350 -4.527062 16 N s
208 -4.357247 9 C s 146 -3.862566 7 C s
100 3.596289 5 H s 176 3.453737 8 C px
Vector 164 Occ=0.000000D+00 E= 5.991367D-01
MO Center= 8.2D-01, 1.2D-01, -5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 9.522413 16 N s 175 -7.850086 8 C s
267 -6.922332 13 N s 20 6.851856 2 C s
151 5.646002 7 C px 25 4.983878 2 C px
263 4.589267 13 N s 21 4.197091 2 C px
78 -3.958656 4 C s 153 3.856330 7 C pz
Vector 165 Occ=0.000000D+00 E= 6.157042D-01
MO Center= -7.1D-02, -7.5D-02, 6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -11.303931 16 N s 267 10.920698 13 N s
117 8.569550 6 C s 175 -8.515896 8 C s
27 4.104100 2 C pz 442 -3.975945 19 N px
122 -3.719398 6 C px 20 3.659999 2 C s
78 -3.658369 4 C s 83 3.539284 4 C px
Vector 166 Occ=0.000000D+00 E= 6.171147D-01
MO Center= 8.2D-01, 4.0D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.893742 9 C s 153 14.120107 7 C pz
204 13.602067 9 C s 53 -11.786961 3 C s
150 -9.969565 7 C s 151 -9.037291 7 C px
49 8.085724 3 C s 146 -7.615687 7 C s
179 7.136795 8 C s 121 7.089799 6 C s
Vector 167 Occ=0.000000D+00 E= 6.392748D-01
MO Center= 2.8D-01, -5.2D-02, -4.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 -6.046914 16 N py 269 5.812453 13 N py
325 5.545557 15 O s 412 -5.559808 18 O s
383 5.434066 17 O s 296 -5.332853 14 O s
83 -5.004250 4 C px 270 4.748574 13 N pz
27 -4.098941 2 C pz 355 3.835723 16 N px
Vector 168 Occ=0.000000D+00 E= 6.426221D-01
MO Center= -6.3D-02, -2.1D-01, 7.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.065620 3 C s 146 7.423216 7 C s
441 -7.066203 19 N s 117 -6.622434 6 C s
175 -6.639670 8 C s 204 -5.033142 9 C s
153 4.562433 7 C pz 152 -4.011139 7 C py
263 3.592386 13 N s 350 3.591867 16 N s
Vector 169 Occ=0.000000D+00 E= 6.477186D-01
MO Center= 5.7D-01, 3.8D-02, -9.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.816389 19 N s 49 -9.557964 3 C s
152 -6.704774 7 C py 56 -5.250758 3 C pz
210 5.131410 9 C py 124 -4.986813 6 C pz
226 4.528124 10 H s 123 4.303926 6 C py
180 4.303531 8 C px 149 -4.172147 7 C pz
Vector 170 Occ=0.000000D+00 E= 6.496451D-01
MO Center= 2.4D-01, 1.4D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.642070 4 C px 27 5.043716 2 C pz
20 4.925247 2 C s 78 -4.927713 4 C s
25 4.581816 2 C px 3 -4.047205 1 H s
100 4.035330 5 H s 354 -3.663191 16 N s
4 -3.536165 1 H s 101 3.508495 5 H s
Vector 171 Occ=0.000000D+00 E= 6.631898D-01
MO Center= -5.1D-01, 6.8D-02, 8.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 8.725537 6 C s 175 -8.761841 8 C s
267 8.317147 13 N s 354 -8.321498 16 N s
83 -7.443886 4 C px 27 -7.066421 2 C pz
180 -5.897422 8 C px 124 -5.364257 6 C pz
3 5.135828 1 H s 100 -5.144457 5 H s
Vector 172 Occ=0.000000D+00 E= 6.688683D-01
MO Center= -1.4D-02, -8.0D-03, 2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.969273 9 C s 153 -5.786471 7 C pz
226 -5.525743 10 H s 204 5.434303 9 C s
124 5.386706 6 C pz 267 4.658936 13 N s
354 4.601452 16 N s 182 4.460684 8 C pz
146 -4.380230 7 C s 180 -3.827105 8 C px
Vector 173 Occ=0.000000D+00 E= 6.715145D-01
MO Center= -2.6D-01, -1.2D-01, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.091201 6 C s 175 -3.977136 8 C s
83 -2.864613 4 C px 147 2.507677 7 C px
27 -2.451578 2 C pz 354 -2.081964 16 N s
267 1.924233 13 N s 4 1.909533 1 H s
101 -1.910015 5 H s 78 1.590012 4 C s
Vector 174 Occ=0.000000D+00 E= 6.764910D-01
MO Center= 6.6D-01, -4.6D-01, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 37.031516 9 C s 204 15.132368 9 C s
150 -14.617168 7 C s 53 -12.922474 3 C s
226 -7.848836 10 H s 146 -7.457611 7 C s
182 6.609337 8 C pz 211 5.969748 9 C pz
124 5.226431 6 C pz 122 -4.733012 6 C px
Vector 175 Occ=0.000000D+00 E= 6.905404D-01
MO Center= 3.3D-01, 1.1D-01, -5.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.753310 9 C s 153 12.508132 7 C pz
53 -9.079072 3 C s 150 -8.628911 7 C s
151 -7.696092 7 C px 49 4.999633 3 C s
146 -4.668577 7 C s 85 3.682000 4 C pz
121 3.297055 6 C s 179 3.303634 8 C s
Vector 176 Occ=0.000000D+00 E= 6.995687D-01
MO Center= 1.6D-01, 5.6D-02, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -12.637936 7 C pz 49 11.760049 3 C s
267 10.875061 13 N s 354 10.867118 16 N s
441 -9.851478 19 N s 151 7.768652 7 C px
208 -6.955954 9 C s 146 6.710248 7 C s
53 6.651052 3 C s 263 -5.974389 13 N s
Vector 177 Occ=0.000000D+00 E= 7.095841D-01
MO Center= 6.8D-01, -9.8D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 25.437741 9 C s 150 -10.948755 7 C s
53 -9.672458 3 C s 153 7.343324 7 C pz
146 7.190894 7 C s 350 5.437678 16 N s
263 5.375515 13 N s 204 -5.225355 9 C s
441 5.084523 19 N s 149 -4.849910 7 C pz
Vector 178 Occ=0.000000D+00 E= 7.251026D-01
MO Center= 7.0D-02, -2.6D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.791203 4 C s 20 10.726715 2 C s
117 7.331437 6 C s 175 -7.194640 8 C s
263 -7.123058 13 N s 350 7.134739 16 N s
25 -6.328303 2 C px 151 -6.213273 7 C px
499 -5.951812 21 O s 470 5.902870 20 O s
Vector 179 Occ=0.000000D+00 E= 7.302886D-01
MO Center= -7.2D-01, -3.6D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.920870 9 C s 150 -11.091209 7 C s
175 -9.856164 8 C s 117 -9.721012 6 C s
53 -9.584234 3 C s 437 -8.793128 19 N s
153 7.359056 7 C pz 146 6.265933 7 C s
20 5.672445 2 C s 78 5.491824 4 C s
Vector 180 Occ=0.000000D+00 E= 7.425721D-01
MO Center= -4.7D-01, 8.6D-03, 7.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 20.447420 3 C s 208 -10.495512 9 C s
117 9.088000 6 C s 175 9.068120 8 C s
78 -8.757151 4 C s 204 -8.695191 9 C s
20 -8.650524 2 C s 150 7.840612 7 C s
441 -7.047279 19 N s 53 5.271274 3 C s
Vector 181 Occ=0.000000D+00 E= 7.452891D-01
MO Center= 3.0D-01, 1.6D-01, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -6.508825 7 C px 180 6.366930 8 C px
350 6.223995 16 N s 122 6.187062 6 C px
263 -6.211292 13 N s 124 4.092309 6 C pz
153 -4.064313 7 C pz 182 3.666298 8 C pz
325 3.407300 15 O s 412 -3.387339 18 O s
Vector 182 Occ=0.000000D+00 E= 7.580325D-01
MO Center= 1.2D-01, 1.9D-01, -1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.356849 2 C s 78 -9.129656 4 C s
50 -6.536191 3 C px 21 -4.394823 2 C px
151 4.367922 7 C px 52 -4.035327 3 C pz
122 -3.880547 6 C px 81 -3.817061 4 C pz
180 -3.262437 8 C px 153 2.733828 7 C pz
Vector 183 Occ=0.000000D+00 E= 7.613368D-01
MO Center= -1.8D-01, -1.5D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.507352 3 C s 78 -7.751276 4 C s
20 -7.433516 2 C s 267 5.630156 13 N s
354 5.562136 16 N s 437 -3.638592 19 N s
325 -2.390041 15 O s 412 -2.338207 18 O s
45 -1.917950 3 C s 379 1.875213 17 O s
Vector 184 Occ=0.000000D+00 E= 7.717634D-01
MO Center= 1.3D-01, 6.8D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 14.351811 9 C s 208 14.034244 9 C s
149 7.507328 7 C pz 150 -6.656527 7 C s
53 -6.140626 3 C s 56 4.874440 3 C pz
78 -4.862560 4 C s 437 -4.810525 19 N s
20 -4.779173 2 C s 147 -4.604413 7 C px
Vector 185 Occ=0.000000D+00 E= 7.974391D-01
MO Center= 1.5D-01, 4.7D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -11.195164 3 C px 20 10.971304 2 C s
78 -10.837238 4 C s 21 -7.902096 2 C px
81 -7.796042 4 C pz 118 7.437652 6 C px
52 -6.892802 3 C pz 147 6.623882 7 C px
178 6.191118 8 C pz 175 -5.161318 8 C s
Vector 186 Occ=0.000000D+00 E= 8.073066D-01
MO Center= 1.3D-01, -2.7D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.518940 8 C pz 118 6.678244 6 C px
81 -6.345790 4 C pz 50 -6.106346 3 C px
23 5.107117 2 C pz 21 -4.524316 2 C px
147 3.882762 7 C px 52 -3.821994 3 C pz
120 -3.597604 6 C pz 175 3.607045 8 C s
Vector 187 Occ=0.000000D+00 E= 8.089065D-01
MO Center= 3.6D-01, -7.4D-02, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.842117 7 C s 117 -9.028007 6 C s
175 -8.869893 8 C s 78 7.199435 4 C s
20 7.042919 2 C s 49 -6.460480 3 C s
176 5.136879 8 C px 267 4.720546 13 N s
354 4.722844 16 N s 120 -4.056804 6 C pz
Vector 188 Occ=0.000000D+00 E= 8.338426D-01
MO Center= -1.4D+00, 2.3D-02, 2.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 9.022633 9 C s 153 4.834716 7 C pz
55 4.656457 3 C py 150 -4.115555 7 C s
53 -3.987739 3 C s 146 3.908656 7 C s
204 3.632816 9 C s 443 -3.588610 19 N py
151 -2.963777 7 C px 149 2.823669 7 C pz
Vector 189 Occ=0.000000D+00 E= 8.406362D-01
MO Center= 2.0D-01, -9.9D-03, -3.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 9.977100 9 C s 208 -8.137649 9 C s
49 -5.827517 3 C s 150 5.130943 7 C s
350 4.957604 16 N s 153 -4.894306 7 C pz
263 4.863705 13 N s 53 4.555551 3 C s
437 3.926529 19 N s 270 -3.445303 13 N pz
Vector 190 Occ=0.000000D+00 E= 8.479597D-01
MO Center= 3.8D-01, -5.6D-02, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 7.455420 6 C pz 176 5.770487 8 C px
147 -5.695404 7 C px 263 -5.323414 13 N s
178 -5.199538 8 C pz 350 5.207947 16 N s
267 4.415148 13 N s 354 -4.398831 16 N s
20 4.307762 2 C s 78 -4.294118 4 C s
Vector 191 Occ=0.000000D+00 E= 8.713754D-01
MO Center= 6.1D-01, -2.7D-02, -9.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 23.009366 9 C s 150 -12.077966 7 C s
153 11.373361 7 C pz 53 -10.856807 3 C s
204 10.719694 9 C s 146 9.613586 7 C s
151 -7.089108 7 C px 78 -6.653373 4 C s
20 -6.531869 2 C s 118 -6.291358 6 C px
Vector 192 Occ=0.000000D+00 E= 8.747453D-01
MO Center= 5.6D-01, -1.2D-01, -9.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.150613 2 C s 78 -10.176472 4 C s
120 5.933701 6 C pz 263 -5.169540 13 N s
350 5.168659 16 N s 147 -5.131886 7 C px
178 -4.642541 8 C pz 176 4.314920 8 C px
270 -3.628628 13 N pz 412 3.356673 18 O s
Vector 193 Occ=0.000000D+00 E= 8.799441D-01
MO Center= -9.8D-01, 4.5D-02, 1.7D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 10.682728 19 N s 49 8.886231 3 C s
204 -6.461224 9 C s 267 -5.733679 13 N s
25 5.512613 2 C px 85 -5.445549 4 C pz
78 -5.373002 4 C s 437 -5.142517 19 N s
499 -4.626018 21 O s 470 -4.197883 20 O s
Vector 194 Occ=0.000000D+00 E= 8.805249D-01
MO Center= 2.3D-01, 1.8D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.647617 2 C s 354 7.436229 16 N s
78 -6.317593 4 C s 267 -6.282272 13 N s
412 -5.425542 18 O s 325 4.938376 15 O s
350 -4.611118 16 N s 263 4.420683 13 N s
151 3.956192 7 C px 118 -3.888935 6 C px
Vector 195 Occ=0.000000D+00 E= 9.178561D-01
MO Center= 5.0D-01, 1.5D-02, -8.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 6.991516 7 C px 178 4.406547 8 C pz
149 4.217822 7 C pz 354 -4.007122 16 N s
267 3.951921 13 N s 117 3.920013 6 C s
175 -3.913876 8 C s 120 -3.299265 6 C pz
118 3.014675 6 C px 205 -2.405815 9 C px
Vector 196 Occ=0.000000D+00 E= 9.227015D-01
MO Center= 4.1D-01, -8.5D-02, -6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 15.975424 7 C s 49 -6.240078 3 C s
204 -5.977313 9 C s 118 -5.120908 6 C px
153 5.047797 7 C pz 117 -4.727154 6 C s
175 -4.467981 8 C s 178 4.323291 8 C pz
441 -3.269770 19 N s 267 -3.106374 13 N s
Vector 197 Occ=0.000000D+00 E= 9.261450D-01
MO Center= 1.4D-01, -1.6D-01, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.907955 9 C s 117 -8.827607 6 C s
175 -8.832129 8 C s 204 8.493303 9 C s
78 7.186974 4 C s 20 7.148904 2 C s
150 -6.813845 7 C s 53 -6.771151 3 C s
149 6.461738 7 C pz 52 6.146932 3 C pz
Vector 198 Occ=0.000000D+00 E= 9.320082D-01
MO Center= 3.0D-01, -1.7D-01, -4.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -8.658195 8 C s 117 8.531328 6 C s
118 7.580452 6 C px 147 7.039251 7 C px
178 6.995268 8 C pz 267 -6.464158 13 N s
354 6.364746 16 N s 21 -4.507160 2 C px
149 4.385739 7 C pz 79 -3.628315 4 C px
Vector 199 Occ=0.000000D+00 E= 9.513880D-01
MO Center= 2.5D-01, 1.5D-01, -4.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.426247 3 C s 208 -8.191861 9 C s
437 -6.821550 19 N s 117 5.652387 6 C s
175 5.548636 8 C s 150 4.404705 7 C s
53 4.354749 3 C s 153 -4.000834 7 C pz
20 -3.314322 2 C s 78 -3.275708 4 C s
Vector 200 Occ=0.000000D+00 E= 9.657483D-01
MO Center= 1.7D-01, -1.2D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.191819 3 C s 146 -7.094829 7 C s
204 6.884114 9 C s 437 -6.061872 19 N s
208 5.337305 9 C s 52 3.304357 3 C pz
149 3.262069 7 C pz 440 2.655461 19 N pz
124 2.625892 6 C pz 50 -2.076615 3 C px
Vector 201 Occ=0.000000D+00 E= 9.799315D-01
MO Center= -3.2D-01, -2.0D-02, 4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 6.673347 3 C pz 175 -6.028226 8 C s
117 -5.890855 6 C s 437 -5.469796 19 N s
20 5.349647 2 C s 78 5.338447 4 C s
49 -4.045590 3 C s 50 -4.047113 3 C px
124 3.595967 6 C pz 85 -3.325351 4 C pz
Vector 202 Occ=0.000000D+00 E= 9.861607D-01
MO Center= -4.7D-01, -1.6D-01, 7.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -3.635265 16 N s 263 3.601785 13 N s
118 -2.957858 6 C px 176 -2.661226 8 C px
25 2.188208 2 C px 147 -1.948387 7 C px
178 -1.774522 8 C pz 85 1.733219 4 C pz
21 1.713105 2 C px 180 -1.660604 8 C px
Vector 203 Occ=0.000000D+00 E= 9.997333D-01
MO Center= 6.8D-02, -4.1D-02, -1.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.761339 6 C s 175 -5.769390 8 C s
267 -4.312577 13 N s 354 4.305207 16 N s
81 3.895294 4 C pz 21 3.238451 2 C px
20 3.003838 2 C s 78 -2.919749 4 C s
321 -2.761741 15 O s 408 2.752304 18 O s
Vector 204 Occ=0.000000D+00 E= 1.021896D+00
MO Center= 4.7D-01, -7.5D-03, -7.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 4.268016 13 N s 325 -4.257009 15 O s
412 4.219304 18 O s 350 -4.182595 16 N s
296 -3.341034 14 O s 383 3.296029 17 O s
120 2.703546 6 C pz 357 2.671041 16 N pz
147 -2.653653 7 C px 268 2.587517 13 N px
Vector 205 Occ=0.000000D+00 E= 1.025200D+00
MO Center= 2.7D-01, 2.8D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 20.118029 7 C s 49 -7.789354 3 C s
437 7.463589 19 N s 117 -6.868990 6 C s
175 -6.856081 8 C s 178 5.874933 8 C pz
118 -5.752906 6 C px 204 -4.929445 9 C s
350 -4.081015 16 N s 263 -4.029986 13 N s
Vector 206 Occ=0.000000D+00 E= 1.034227D+00
MO Center= -1.1D-02, -3.3D-02, -6.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.073431 9 C s 153 7.474536 7 C pz
150 -5.530411 7 C s 53 -5.433714 3 C s
151 -4.608367 7 C px 441 -4.498246 19 N s
49 -4.446841 3 C s 52 4.212305 3 C pz
85 4.026948 4 C pz 263 3.641796 13 N s
Vector 207 Occ=0.000000D+00 E= 1.034432D+00
MO Center= 1.3D-01, 1.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 5.031404 8 C px 117 4.726371 6 C s
175 -4.470733 8 C s 124 4.281563 6 C pz
118 3.462398 6 C px 79 -3.176967 4 C px
147 3.143551 7 C px 25 -3.078555 2 C px
85 -3.001915 4 C pz 178 2.853781 8 C pz
Vector 208 Occ=0.000000D+00 E= 1.053474D+00
MO Center= -2.9D-01, 1.0D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 13.848720 4 C s 20 13.452621 2 C s
49 -10.514940 3 C s 52 8.065637 3 C pz
79 5.462574 4 C px 50 -5.066044 3 C px
325 4.873067 15 O s 412 4.696429 18 O s
23 -4.660793 2 C pz 146 -4.630877 7 C s
Vector 209 Occ=0.000000D+00 E= 1.055501D+00
MO Center= -8.9D-01, -1.4D-01, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.555458 2 C s 180 4.097298 8 C px
124 3.430515 6 C pz 78 -3.400821 4 C s
120 2.685750 6 C pz 23 -2.623504 2 C pz
499 -2.404473 21 O s 175 -2.385286 8 C s
176 2.368004 8 C px 117 2.279654 6 C s
Vector 210 Occ=0.000000D+00 E= 1.068009D+00
MO Center= -4.8D-01, 1.6D-01, 7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.979065 2 C s 78 -6.156962 4 C s
499 -3.836889 21 O s 178 -3.475355 8 C pz
470 3.303647 20 O s 296 3.273740 14 O s
383 -3.276593 17 O s 147 -3.095503 7 C px
118 -2.809021 6 C px 442 -2.436116 19 N px
Vector 211 Occ=0.000000D+00 E= 1.069035D+00
MO Center= -9.6D-01, -6.9D-02, 1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.918811 19 N s 470 -7.960355 20 O s
499 -7.667584 21 O s 437 6.948900 19 N s
153 6.470281 7 C pz 78 6.290772 4 C s
20 5.763055 2 C s 208 5.274891 9 C s
27 4.855516 2 C pz 151 -4.097273 7 C px
Vector 212 Occ=0.000000D+00 E= 1.074059D+00
MO Center= -4.6D-01, 8.9D-02, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 13.302146 9 C s 437 12.864573 19 N s
78 -11.484177 4 C s 20 -11.326541 2 C s
52 -9.317086 3 C pz 153 8.315106 7 C pz
49 6.982943 3 C s 150 -6.763643 7 C s
53 -6.633198 3 C s 441 6.516370 19 N s
Vector 213 Occ=0.000000D+00 E= 1.091723D+00
MO Center= -7.2D-01, -8.4D-03, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.785735 9 C s 153 6.442153 7 C pz
354 -4.573371 16 N s 204 4.534700 9 C s
53 -4.402051 3 C s 267 -4.387862 13 N s
150 -4.086634 7 C s 151 -3.956862 7 C px
325 3.807581 15 O s 412 3.825580 18 O s
Vector 214 Occ=0.000000D+00 E= 1.093433D+00
MO Center= 1.7D-01, 5.3D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 12.343164 2 C s 78 12.377104 4 C s
117 -12.264558 6 C s 175 -12.257795 8 C s
146 9.395257 7 C s 149 6.771892 7 C pz
49 -6.079066 3 C s 176 5.761327 8 C px
79 5.628901 4 C px 23 -5.561894 2 C pz
Vector 215 Occ=0.000000D+00 E= 1.098868D+00
MO Center= -2.9D-01, 4.2D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 5.417073 21 O s 470 -5.318802 20 O s
354 5.290321 16 N s 267 -5.219609 13 N s
180 5.094897 8 C px 438 4.965262 19 N px
124 4.051808 6 C pz 50 -3.627511 3 C px
122 3.574876 6 C px 296 3.283438 14 O s
Vector 216 Occ=0.000000D+00 E= 1.108411D+00
MO Center= 5.9D-01, -8.6D-02, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 11.269676 13 N s 354 11.080426 16 N s
49 -8.711053 3 C s 204 -8.695279 9 C s
124 7.907381 6 C pz 78 7.861584 4 C s
20 7.775700 2 C s 180 -7.647362 8 C px
383 -6.845169 17 O s 296 -6.800508 14 O s
Vector 217 Occ=0.000000D+00 E= 1.112537D+00
MO Center= -4.4D-01, 4.9D-02, 7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 4.829231 20 O s 147 4.772670 7 C px
499 -4.722909 21 O s 20 4.683443 2 C s
78 -4.547201 4 C s 325 4.380553 15 O s
412 -4.372977 18 O s 50 -4.326038 3 C px
296 -3.865260 14 O s 356 -3.657445 16 N py
Vector 218 Occ=0.000000D+00 E= 1.116789D+00
MO Center= 2.0D-02, 5.3D-02, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 8.695716 6 C s 175 -8.671981 8 C s
147 6.882499 7 C px 118 5.697293 6 C px
178 5.090502 8 C pz 149 4.268625 7 C pz
180 -3.485433 8 C px 499 3.378333 21 O s
470 -3.344550 20 O s 124 -2.641804 6 C pz
Vector 219 Occ=0.000000D+00 E= 1.124936D+00
MO Center= 1.7D-01, -5.0D-02, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 18.164160 7 C s 117 -12.823896 6 C s
175 -12.798568 8 C s 20 11.450121 2 C s
78 11.399282 4 C s 49 -11.224284 3 C s
149 8.870519 7 C pz 176 7.176583 8 C px
147 -5.493347 7 C px 412 -5.494251 18 O s
Vector 220 Occ=0.000000D+00 E= 1.131486D+00
MO Center= 5.1D-01, 8.1D-02, -8.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 7.512277 8 C px 120 6.404143 6 C pz
78 -4.763055 4 C s 20 4.678917 2 C s
118 4.097402 6 C px 263 -4.066170 13 N s
350 4.083738 16 N s 79 -3.927163 4 C px
23 -3.781116 2 C pz 147 3.718190 7 C px
Vector 221 Occ=0.000000D+00 E= 1.138456D+00
MO Center= 2.7D-01, -3.3D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -13.160607 7 C s 49 12.705757 3 C s
117 5.573053 6 C s 175 5.582047 8 C s
21 5.332807 2 C px 20 -5.213988 2 C s
78 -5.122568 4 C s 52 -4.815156 3 C pz
267 -4.301596 13 N s 354 -4.264175 16 N s
Vector 222 Occ=0.000000D+00 E= 1.142829D+00
MO Center= 2.6D-01, 1.2D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.068563 9 C s 204 5.677708 9 C s
49 -5.047142 3 C s 53 -4.956171 3 C s
153 4.975225 7 C pz 117 4.707857 6 C s
150 -4.693450 7 C s 175 4.595366 8 C s
56 3.933712 3 C pz 151 -3.200582 7 C px
Vector 223 Occ=0.000000D+00 E= 1.148757D+00
MO Center= -2.8D-01, -1.5D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 7.662804 13 N s 354 -7.623295 16 N s
81 -5.716011 4 C pz 178 5.213937 8 C pz
21 -4.684988 2 C px 117 -4.554817 6 C s
175 4.576163 8 C s 296 -4.061647 14 O s
383 4.037224 17 O s 118 3.986379 6 C px
Vector 224 Occ=0.000000D+00 E= 1.154546D+00
MO Center= 2.8D-01, -2.5D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -10.013727 4 C s 20 9.901896 2 C s
325 7.254500 15 O s 412 -7.177203 18 O s
178 -7.071500 8 C pz 120 5.587635 6 C pz
147 -5.604677 7 C px 383 5.588951 17 O s
296 -5.554509 14 O s 118 -5.034522 6 C px
Vector 225 Occ=0.000000D+00 E= 1.162130D+00
MO Center= 1.2D-01, 2.1D-01, -1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 6.361134 13 N s 354 -6.299224 16 N s
499 6.169245 21 O s 470 -6.119736 20 O s
122 -5.384698 6 C px 180 -5.204407 8 C px
151 4.797999 7 C px 50 -4.371963 3 C px
355 4.253529 16 N px 442 4.136940 19 N px
Vector 226 Occ=0.000000D+00 E= 1.167639D+00
MO Center= 2.8D-01, 1.7D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 22.316905 6 C s 175 22.318626 8 C s
146 -21.130232 7 C s 78 -16.719871 4 C s
20 -16.382940 2 C s 149 -14.121956 7 C pz
49 13.228080 3 C s 176 -13.207936 8 C px
120 11.663245 6 C pz 208 -10.306168 9 C s
Vector 227 Occ=0.000000D+00 E= 1.173148D+00
MO Center= 7.1D-01, 1.0D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -7.931142 17 O s 296 7.832309 14 O s
78 6.154112 4 C s 20 -5.978399 2 C s
270 -4.944049 13 N pz 355 -4.861655 16 N px
470 4.793543 20 O s 499 -4.685288 21 O s
50 4.225138 3 C px 151 -3.387998 7 C px
Vector 228 Occ=0.000000D+00 E= 1.174477D+00
MO Center= 1.8D-01, -1.4D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -16.189835 6 C s 175 -16.263186 8 C s
20 15.175068 2 C s 78 14.822942 4 C s
146 11.268996 7 C s 208 -10.012716 9 C s
49 -8.209597 3 C s 23 -8.025056 2 C pz
79 7.295015 4 C px 437 -7.207085 19 N s
Vector 229 Occ=0.000000D+00 E= 1.185447D+00
MO Center= 5.4D-02, -5.9D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 22.548118 3 C s 146 -20.500521 7 C s
20 -19.218783 2 C s 78 -19.245980 4 C s
354 10.246953 16 N s 175 10.008868 8 C s
267 10.006694 13 N s 117 9.905971 6 C s
153 9.278951 7 C pz 79 -9.044437 4 C px
Vector 230 Occ=0.000000D+00 E= 1.190038D+00
MO Center= 4.9D-01, 2.1D-02, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 14.981337 13 N s 354 -14.857629 16 N s
325 -10.594405 15 O s 412 10.629244 18 O s
175 -10.456266 8 C s 117 10.188573 6 C s
180 -8.762248 8 C px 124 -7.329246 6 C pz
122 -5.141962 6 C px 357 4.806783 16 N pz
Vector 231 Occ=0.000000D+00 E= 1.193158D+00
MO Center= 1.5D-01, -6.8D-02, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 36.003587 9 C s 153 18.019994 7 C pz
53 -17.366561 3 C s 150 -17.106721 7 C s
117 -12.889253 6 C s 175 -12.817417 8 C s
151 -11.336027 7 C px 20 10.731683 2 C s
78 10.436931 4 C s 325 -7.993358 15 O s
Vector 232 Occ=0.000000D+00 E= 1.196340D+00
MO Center= 2.5D-01, -4.3D-02, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -13.453799 4 C s 20 13.274465 2 C s
470 -10.513112 20 O s 499 10.392768 21 O s
442 8.228078 19 N px 50 -7.795971 3 C px
383 -6.150368 17 O s 296 6.115612 14 O s
444 5.159045 19 N pz 267 -5.068972 13 N s
Vector 233 Occ=0.000000D+00 E= 1.198825D+00
MO Center= 2.1D-01, -1.1D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 20.469456 2 C s 78 20.504179 4 C s
441 -15.154421 19 N s 49 -14.061833 3 C s
117 -13.976146 6 C s 175 -13.793149 8 C s
146 11.234732 7 C s 52 9.304347 3 C pz
79 8.736114 4 C px 56 8.100867 3 C pz
Vector 234 Occ=0.000000D+00 E= 1.206115D+00
MO Center= 2.6D-01, -7.5D-02, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.955368 7 C s 20 8.984168 2 C s
78 8.836743 4 C s 49 -8.231693 3 C s
117 -7.376984 6 C s 175 -7.147661 8 C s
204 -7.030486 9 C s 325 6.817527 15 O s
441 -6.820682 19 N s 412 6.682206 18 O s
Vector 235 Occ=0.000000D+00 E= 1.220130D+00
MO Center= 5.5D-01, 4.3D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.054998 7 C s 208 7.927649 9 C s
325 7.708673 15 O s 412 7.551605 18 O s
49 6.046601 3 C s 441 -5.860784 19 N s
204 5.757315 9 C s 175 -5.193060 8 C s
117 -5.123251 6 C s 149 4.917177 7 C pz
Vector 236 Occ=0.000000D+00 E= 1.225028D+00
MO Center= -2.4D-01, 3.9D-02, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -8.397915 17 O s 296 8.341102 14 O s
412 7.086145 18 O s 325 -6.969171 15 O s
81 -5.351046 4 C pz 178 5.212467 8 C pz
356 4.920960 16 N py 269 -4.606288 13 N py
21 -4.567295 2 C px 270 -4.510179 13 N pz
Vector 237 Occ=0.000000D+00 E= 1.237055D+00
MO Center= 1.0D-01, -1.0D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 12.885273 13 N s 354 -12.695010 16 N s
117 -11.253687 6 C s 175 11.078847 8 C s
78 8.509397 4 C s 20 -8.327828 2 C s
180 -8.215368 8 C px 325 -7.627033 15 O s
412 7.577227 18 O s 470 7.290407 20 O s
Vector 238 Occ=0.000000D+00 E= 1.243427D+00
MO Center= 4.1D-01, 1.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 14.655856 19 N s 354 -12.765490 16 N s
470 -9.904746 20 O s 146 8.835728 7 C s
175 -7.782825 8 C s 56 -6.605658 3 C pz
383 6.444764 17 O s 124 -6.226031 6 C pz
20 -6.122161 2 C s 208 5.960452 9 C s
Vector 239 Occ=0.000000D+00 E= 1.243855D+00
MO Center= -5.0D-01, 1.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 13.192743 13 N s 117 11.928258 6 C s
499 11.191367 21 O s 180 -10.266504 8 C px
175 -9.926672 8 C s 441 -8.140333 19 N s
442 7.736351 19 N px 50 -7.235023 3 C px
147 7.205792 7 C px 118 6.412221 6 C px
Vector 240 Occ=0.000000D+00 E= 1.244848D+00
MO Center= 3.6D-01, -7.6D-02, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 12.725805 9 C s 49 12.459945 3 C s
267 -10.903754 13 N s 354 -10.874737 16 N s
153 10.487255 7 C pz 175 8.507234 8 C s
117 8.075198 6 C s 53 -7.561095 3 C s
151 -6.456002 7 C px 325 6.477554 15 O s
Vector 241 Occ=0.000000D+00 E= 1.270795D+00
MO Center= -1.9D-01, -1.5D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 17.323722 9 C s 153 10.156712 7 C pz
204 9.985200 9 C s 53 -8.908643 3 C s
150 -8.519266 7 C s 151 -6.323984 7 C px
117 -5.632585 6 C s 175 -5.549006 8 C s
149 5.334548 7 C pz 321 -4.679276 15 O s
Vector 242 Occ=0.000000D+00 E= 1.280908D+00
MO Center= 4.8D-02, 1.5D-01, -2.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 19.015778 9 C s 441 13.478018 19 N s
153 9.500062 7 C pz 150 -9.424901 7 C s
296 -8.445700 14 O s 53 -7.904104 3 C s
383 -7.928598 17 O s 20 -7.621943 2 C s
325 7.494906 15 O s 78 -7.353882 4 C s
Vector 243 Occ=0.000000D+00 E= 1.284512D+00
MO Center= 1.1D-01, -5.6D-02, -2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 -11.380731 17 O s 296 11.027974 14 O s
470 -10.670225 20 O s 499 10.433137 21 O s
442 10.194076 19 N px 412 9.481260 18 O s
325 -9.102152 15 O s 270 -8.620968 13 N pz
355 -6.869508 16 N px 356 6.725394 16 N py
Vector 244 Occ=0.000000D+00 E= 1.301398D+00
MO Center= -2.9D-01, -6.3D-03, 4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 9.671531 7 C px 442 9.045914 19 N px
470 -8.509945 20 O s 499 8.504418 21 O s
178 7.056350 8 C pz 180 -6.985211 8 C px
124 -5.992482 6 C pz 149 5.955748 7 C pz
118 5.791541 6 C px 444 5.610790 19 N pz
Vector 245 Occ=0.000000D+00 E= 1.315498D+00
MO Center= 3.2D-01, 5.1D-02, -5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 24.154708 9 C s 49 14.122909 3 C s
117 -12.439297 6 C s 175 -12.359317 8 C s
53 -11.576538 3 C s 150 -11.527510 7 C s
153 10.772873 7 C pz 441 -8.628145 19 N s
151 -6.695770 7 C px 81 -6.584711 4 C pz
Vector 246 Occ=0.000000D+00 E= 1.317993D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.840499 2 C s 78 23.629355 4 C s
117 -21.557002 6 C s 175 -21.572822 8 C s
49 -20.983026 3 C s 146 19.849896 7 C s
149 13.554628 7 C pz 176 12.045949 8 C px
120 -11.959780 6 C pz 23 -11.512421 2 C pz
Vector 247 Occ=0.000000D+00 E= 1.323903D+00
MO Center= -5.8D-01, -4.4D-02, 8.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 18.810134 9 C s 175 -15.677806 8 C s
117 -14.964123 6 C s 441 -11.977093 19 N s
20 9.347012 2 C s 49 -8.450849 3 C s
53 -8.470687 3 C s 149 8.249638 7 C pz
153 8.195410 7 C pz 56 8.139536 3 C pz
Vector 248 Occ=0.000000D+00 E= 1.325475D+00
MO Center= -7.9D-01, -1.8D-02, 1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
499 -15.732563 21 O s 470 15.239449 20 O s
442 -12.688414 19 N px 78 -12.311654 4 C s
20 11.051813 2 C s 495 10.671443 21 O s
466 -10.234534 20 O s 50 -8.233800 3 C px
444 -7.578855 19 N pz 147 7.399763 7 C px
Vector 249 Occ=0.000000D+00 E= 1.341444D+00
MO Center= 3.0D-03, 8.4D-02, 2.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 11.701389 6 C s 175 -11.726347 8 C s
20 5.371768 2 C s 78 -5.271938 4 C s
147 5.266123 7 C px 50 -4.660618 3 C px
118 4.588211 6 C px 21 -4.272814 2 C px
178 4.257856 8 C pz 292 -4.046789 14 O s
Vector 250 Occ=0.000000D+00 E= 1.346128D+00
MO Center= -3.3D-01, -1.8D-03, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 13.617393 3 C px 81 9.988938 4 C pz
21 9.064348 2 C px 52 8.439562 3 C pz
175 -7.990250 8 C s 117 7.900045 6 C s
325 -6.360660 15 O s 412 6.379030 18 O s
470 -5.715049 20 O s 499 5.719292 21 O s
Vector 251 Occ=0.000000D+00 E= 1.365846D+00
MO Center= 4.6D-01, -8.6D-02, -7.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.812608 6 C s 175 -5.826815 8 C s
147 5.592825 7 C px 178 3.838632 8 C pz
325 3.565789 15 O s 412 -3.569888 18 O s
149 3.474352 7 C pz 120 -3.232038 6 C pz
470 2.878881 20 O s 499 -2.868042 21 O s
Vector 252 Occ=0.000000D+00 E= 1.374228D+00
MO Center= 1.5D-01, 4.5D-02, -3.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -7.214419 4 C s 20 6.868916 2 C s
118 -6.806385 6 C px 178 -6.658892 8 C pz
147 -6.116220 7 C px 267 -4.769885 13 N s
81 4.177636 4 C pz 180 3.997963 8 C px
354 3.869391 16 N s 149 -3.557049 7 C pz
Vector 253 Occ=0.000000D+00 E= 1.374347D+00
MO Center= 2.4D-02, 1.2D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 10.770680 9 C s 146 10.267381 7 C s
49 -7.541298 3 C s 150 -5.773198 7 C s
437 5.238921 19 N s 354 -5.119840 16 N s
53 -4.525477 3 C s 204 4.263257 9 C s
267 -4.247405 13 N s 153 3.884798 7 C pz
Vector 254 Occ=0.000000D+00 E= 1.405436D+00
MO Center= 3.2D-01, 3.7D-02, -4.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 30.095414 3 C s 146 13.018509 7 C s
78 -10.577976 4 C s 20 -10.000537 2 C s
441 -7.751735 19 N s 45 -5.602992 3 C s
21 4.898897 2 C px 79 -4.835726 4 C px
52 -4.584746 3 C pz 66 -4.424202 3 C dyy
Vector 255 Occ=0.000000D+00 E= 1.405880D+00
MO Center= 3.9D-01, 8.7D-03, -6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.967048 6 C s 175 -6.646669 8 C s
178 -4.879041 8 C pz 83 -4.829366 4 C px
23 -4.441512 2 C pz 120 4.440977 6 C pz
383 4.247339 17 O s 20 4.093037 2 C s
25 -3.901798 2 C px 296 -3.907601 14 O s
Vector 256 Occ=0.000000D+00 E= 1.424687D+00
MO Center= -2.0D-01, -7.8D-02, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 15.757646 9 C s 49 -10.585777 3 C s
153 9.410426 7 C pz 53 -8.244286 3 C s
204 8.246400 9 C s 150 -7.764950 7 C s
20 7.257090 2 C s 78 7.267665 4 C s
151 -5.853779 7 C px 267 -3.924277 13 N s
Vector 257 Occ=0.000000D+00 E= 1.434132D+00
MO Center= -6.0D-02, -4.6D-02, 9.0D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -12.567160 8 C pz 78 -12.068540 4 C s
20 11.979653 2 C s 147 -11.766183 7 C px
118 -11.615492 6 C px 149 -7.360945 7 C pz
120 4.881702 6 C pz 117 4.461243 6 C s
81 4.408958 4 C pz 175 -4.279376 8 C s
Vector 258 Occ=0.000000D+00 E= 1.438550D+00
MO Center= 3.1D-01, -1.1D-01, -5.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 6.973234 8 C s 117 6.932555 6 C s
149 -5.994504 7 C pz 120 5.222531 6 C pz
23 4.848525 2 C pz 20 -4.623649 2 C s
78 -4.520540 4 C s 178 4.223440 8 C pz
208 4.009243 9 C s 79 -3.975126 4 C px
Vector 259 Occ=0.000000D+00 E= 1.451105D+00
MO Center= 8.2D-01, 8.5D-02, -1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 25.602838 7 C s 117 -12.402810 6 C s
175 -12.430008 8 C s 208 10.794565 9 C s
118 -8.811066 6 C px 178 8.706244 8 C pz
150 -6.292451 7 C s 153 5.945873 7 C pz
53 -5.154224 3 C s 78 -5.011632 4 C s
Vector 260 Occ=0.000000D+00 E= 1.478244D+00
MO Center= -6.7D-02, -4.3D-02, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 23.978003 2 C s 78 -24.033963 4 C s
117 13.129820 6 C s 175 -13.076480 8 C s
50 -9.395405 3 C px 176 8.588990 8 C px
120 8.164032 6 C pz 263 -7.976390 13 N s
350 7.994018 16 N s 21 -6.155679 2 C px
Vector 261 Occ=0.000000D+00 E= 1.485066D+00
MO Center= -1.1D+00, -2.9D-02, 2.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.894193 2 C s 175 -6.746989 8 C s
49 -6.452353 3 C s 146 4.721971 7 C s
178 -4.205149 8 C pz 149 -3.178015 7 C pz
147 -3.126489 7 C px 23 -3.066933 2 C pz
118 -3.035547 6 C px 120 3.010833 6 C pz
Vector 262 Occ=0.000000D+00 E= 1.485238D+00
MO Center= -2.2D-01, -1.7D-01, -5.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 14.955861 3 C s 78 -11.580536 4 C s
117 10.969824 6 C s 146 -10.305844 7 C s
175 9.097772 8 C s 20 -7.658597 2 C s
204 5.866661 9 C s 354 -3.694797 16 N s
441 -3.198138 19 N s 113 -3.122499 6 C s
Vector 263 Occ=0.000000D+00 E= 1.492750D+00
MO Center= 2.9D-01, -8.0D-02, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 15.429720 7 C s 117 -9.742732 6 C s
175 -9.612870 8 C s 49 -9.555850 3 C s
263 4.807941 13 N s 350 4.693490 16 N s
178 4.059697 8 C pz 437 3.773019 19 N s
21 -3.639331 2 C px 118 -3.590268 6 C px
Vector 264 Occ=0.000000D+00 E= 1.494159D+00
MO Center= 4.2D-01, 1.2D-01, -6.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.973270 3 C px 81 5.021644 4 C pz
21 4.428842 2 C px 52 3.842853 3 C pz
78 3.854581 4 C s 175 -3.275849 8 C s
20 -3.122554 2 C s 117 2.808649 6 C s
23 -2.429635 2 C pz 178 -2.155888 8 C pz
Vector 265 Occ=0.000000D+00 E= 1.500889D+00
MO Center= 1.9D-01, 6.9D-02, -2.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -27.130537 3 C s 20 25.551411 2 C s
78 25.384625 4 C s 117 -15.376966 6 C s
175 -15.280313 8 C s 52 8.097552 3 C pz
79 7.033196 4 C px 23 -6.750562 2 C pz
153 6.550472 7 C pz 441 5.904139 19 N s
Vector 266 Occ=0.000000D+00 E= 1.508814D+00
MO Center= 7.9D-01, -3.0D-02, -1.3D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.417269 6 C s 175 -7.301394 8 C s
147 7.067603 7 C px 178 5.193076 8 C pz
118 4.504687 6 C px 149 4.286282 7 C pz
219 2.755810 9 C dxy 120 -2.717544 6 C pz
245 -2.415961 12 H s 235 2.393537 11 H s
Vector 267 Occ=0.000000D+00 E= 1.522364D+00
MO Center= 7.8D-01, 3.6D-01, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -19.124028 7 C s 117 18.318643 6 C s
175 18.376677 8 C s 20 -12.276304 2 C s
78 -12.314442 4 C s 49 10.024346 3 C s
149 -9.101194 7 C pz 176 -6.233391 8 C px
52 -5.972765 3 C pz 79 -5.627989 4 C px
Vector 268 Occ=0.000000D+00 E= 1.537844D+00
MO Center= 6.9D-01, -1.8D-02, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 11.216204 9 C s 20 -9.402746 2 C s
78 -9.397542 4 C s 208 9.050760 9 C s
117 8.440636 6 C s 175 8.418330 8 C s
178 4.922905 8 C pz 81 4.519808 4 C pz
118 -4.200800 6 C px 200 -3.907734 9 C s
Vector 269 Occ=0.000000D+00 E= 1.552007D+00
MO Center= 4.8D-01, -9.7D-03, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 15.041671 7 C s 117 -6.672642 6 C s
175 -6.689290 8 C s 200 4.530365 9 C s
437 -4.245640 19 N s 204 -4.089077 9 C s
149 3.962363 7 C pz 20 3.453456 2 C s
78 3.452107 4 C s 118 -3.237312 6 C px
Vector 270 Occ=0.000000D+00 E= 1.565214D+00
MO Center= -1.3D-01, -1.7D-03, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 12.368006 9 C s 208 11.159847 9 C s
49 -6.514858 3 C s 150 -5.198105 7 C s
53 -5.150913 3 C s 441 4.682399 19 N s
437 4.623463 19 N s 153 4.112707 7 C pz
27 3.294839 2 C pz 149 3.148676 7 C pz
Vector 271 Occ=0.000000D+00 E= 1.566781D+00
MO Center= 3.6D-01, 9.4D-02, -5.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.397347 8 C pz 147 9.045493 7 C px
81 -8.233622 4 C pz 118 7.745413 6 C px
120 -7.596299 6 C pz 50 -6.630843 3 C px
21 -6.377341 2 C px 23 5.821332 2 C pz
149 5.825194 7 C pz 263 4.873673 13 N s
Vector 272 Occ=0.000000D+00 E= 1.595605D+00
MO Center= 4.0D-02, -1.7D-02, -7.1D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 5.210254 2 C px 50 5.165650 3 C px
81 4.531458 4 C pz 118 -4.033863 6 C px
178 -3.401980 8 C pz 52 3.196138 3 C pz
83 2.996353 4 C px 147 -2.653158 7 C px
79 2.570199 4 C px 3 -2.511261 1 H s
Vector 273 Occ=0.000000D+00 E= 1.598072D+00
MO Center= 2.4D-01, 3.8D-02, -3.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 9.120502 8 C pz 118 8.895589 6 C px
21 -7.831949 2 C px 81 -7.703487 4 C pz
147 7.592534 7 C px 50 -6.067806 3 C px
263 -5.003678 13 N s 350 4.988222 16 N s
149 4.706414 7 C pz 20 -4.312535 2 C s
Vector 274 Occ=0.000000D+00 E= 1.616156D+00
MO Center= 6.4D-01, 1.1D-01, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.151822 9 C s 149 8.878032 7 C pz
117 -7.265740 6 C s 175 -7.271517 8 C s
146 6.866975 7 C s 176 5.559532 8 C px
147 -5.494066 7 C px 118 -5.117412 6 C px
263 -5.054022 13 N s 350 -5.048042 16 N s
Vector 275 Occ=0.000000D+00 E= 1.620179D+00
MO Center= 2.9D-01, -6.5D-02, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 11.911323 3 C px 81 11.671460 4 C pz
21 9.916756 2 C px 178 -9.189336 8 C pz
147 -7.640675 7 C px 118 -7.445861 6 C px
52 7.375118 3 C pz 23 -6.314684 2 C pz
120 5.574947 6 C pz 149 -4.752879 7 C pz
Vector 276 Occ=0.000000D+00 E= 1.635503D+00
MO Center= 8.7D-01, -1.5D-01, -1.4D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 21.852944 9 C s 204 13.208226 9 C s
146 -9.538980 7 C s 150 -9.556270 7 C s
53 -7.776321 3 C s 226 -5.302407 10 H s
182 4.684613 8 C pz 267 4.270819 13 N s
354 4.270083 16 N s 178 -4.099265 8 C pz
Vector 277 Occ=0.000000D+00 E= 1.645834D+00
MO Center= -1.1D-02, -5.9D-02, 1.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 5.449366 6 C pz 176 5.060778 8 C px
175 4.590645 8 C s 117 -4.514073 6 C s
263 -4.312549 13 N s 350 4.307105 16 N s
78 -3.614295 4 C s 20 3.572619 2 C s
264 3.129936 13 N px 147 -3.056088 7 C px
Vector 278 Occ=0.000000D+00 E= 1.656469D+00
MO Center= -2.7D-01, -8.1D-02, 4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 13.198589 6 C s 175 13.203899 8 C s
146 -9.705492 7 C s 20 -8.362525 2 C s
78 -8.311603 4 C s 149 -6.055751 7 C pz
204 -5.853678 9 C s 49 5.616406 3 C s
176 -4.911134 8 C px 437 -4.735237 19 N s
Vector 279 Occ=0.000000D+00 E= 1.673435D+00
MO Center= -4.4D-01, 1.5D-01, 7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 19.281156 7 C s 149 10.391546 7 C pz
117 -9.624021 6 C s 175 -9.617931 8 C s
176 9.315742 8 C px 120 -7.395954 6 C pz
147 -6.411708 7 C px 118 -6.154632 6 C px
208 -5.769883 9 C s 263 -5.604831 13 N s
Vector 280 Occ=0.000000D+00 E= 1.695672D+00
MO Center= 5.1D-02, -2.8D-02, -8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 14.749105 7 C s 175 -7.595528 8 C s
117 -7.550313 6 C s 149 5.947718 7 C pz
200 5.622624 9 C s 49 -5.188714 3 C s
20 4.598753 2 C s 78 4.565272 4 C s
176 4.578425 8 C px 204 -4.386385 9 C s
Vector 281 Occ=0.000000D+00 E= 1.755170D+00
MO Center= -9.1D-02, 7.5D-02, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.806067 7 C s 117 -11.411104 6 C s
175 -11.258668 8 C s 49 -10.825975 3 C s
78 6.934842 4 C s 20 6.857798 2 C s
149 4.695802 7 C pz 437 3.923352 19 N s
208 3.410845 9 C s 176 3.242068 8 C px
Vector 282 Occ=0.000000D+00 E= 1.760904D+00
MO Center= 1.9D-01, 1.3D-02, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 5.597640 8 C px 263 -5.198065 13 N s
350 5.202287 16 N s 120 5.051603 6 C pz
20 4.591155 2 C s 78 -4.573770 4 C s
267 -2.717882 13 N s 354 2.719067 16 N s
117 2.631444 6 C s 175 -2.635105 8 C s
Vector 283 Occ=0.000000D+00 E= 1.762512D+00
MO Center= 5.8D-01, 2.6D-02, -9.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 7.725253 8 C pz 147 7.068381 7 C px
118 6.758456 6 C px 50 -5.612950 3 C px
81 -5.613102 4 C pz 21 -5.089496 2 C px
149 4.452554 7 C pz 120 -3.576949 6 C pz
52 -3.494672 3 C pz 266 -3.300982 13 N pz
Vector 284 Occ=0.000000D+00 E= 1.775740D+00
MO Center= 6.8D-01, -1.4D-01, -1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.740941 3 C s 146 -7.194282 7 C s
78 -6.973936 4 C s 20 -6.938929 2 C s
208 -6.398024 9 C s 117 5.104207 6 C s
175 5.029862 8 C s 176 -4.503316 8 C px
120 4.333282 6 C pz 149 -3.498092 7 C pz
Vector 285 Occ=0.000000D+00 E= 1.777951D+00
MO Center= 4.6D-01, -5.0D-03, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 10.593757 8 C pz 147 10.403993 7 C px
50 -9.809577 3 C px 81 -9.537270 4 C pz
118 9.356842 6 C px 21 -9.005807 2 C px
149 6.532099 7 C pz 52 -6.074371 3 C pz
120 -5.021046 6 C pz 175 -4.124754 8 C s
Vector 286 Occ=0.000000D+00 E= 1.802310D+00
MO Center= -5.6D-01, 5.3D-02, 9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 13.256355 7 C s 176 8.024541 8 C px
117 -7.694196 6 C s 175 -7.681812 8 C s
437 7.176941 19 N s 149 7.045463 7 C pz
52 -6.599713 3 C pz 120 -6.423243 6 C pz
440 -5.944154 19 N pz 118 -5.082694 6 C px
Vector 287 Occ=0.000000D+00 E= 1.820049D+00
MO Center= 3.3D-01, 3.3D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.078490 9 C s 146 7.817248 7 C s
204 6.208776 9 C s 149 4.974614 7 C pz
118 -4.476302 6 C px 176 3.825965 8 C px
150 -3.580084 7 C s 175 -3.317345 8 C s
117 -3.300252 6 C s 178 3.216275 8 C pz
Vector 288 Occ=0.000000D+00 E= 1.840231D+00
MO Center= -3.7D-01, -3.2D-02, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.197449 2 C s 78 -6.200312 4 C s
263 -6.119733 13 N s 350 6.090096 16 N s
50 -5.496100 3 C px 176 5.288923 8 C px
120 4.870168 6 C pz 264 4.563946 13 N px
267 4.381398 13 N s 354 -4.350367 16 N s
Vector 289 Occ=0.000000D+00 E= 1.857337D+00
MO Center= -7.7D-01, 5.2D-02, 1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -9.851434 3 C px 20 9.340668 2 C s
78 -9.358014 4 C s 438 7.089969 19 N px
52 -6.102347 3 C pz 263 6.081805 13 N s
350 -6.047399 16 N s 466 -5.242029 20 O s
495 5.231183 21 O s 21 -4.587771 2 C px
Vector 290 Occ=0.000000D+00 E= 1.867343D+00
MO Center= -4.7D-01, -1.5D-02, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 9.484669 19 N s 350 6.763177 16 N s
263 6.434220 13 N s 175 4.924680 8 C s
117 4.844693 6 C s 354 -4.710849 16 N s
146 -4.576864 7 C s 267 -4.545666 13 N s
204 4.405230 9 C s 441 -2.895576 19 N s
Vector 291 Occ=0.000000D+00 E= 1.879147D+00
MO Center= 3.8D-01, -2.8D-02, -5.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 9.547345 13 N s 350 -9.322979 16 N s
267 -3.648368 13 N s 354 3.500600 16 N s
81 3.061016 4 C pz 21 2.591935 2 C px
50 2.585993 3 C px 259 -2.352402 13 N s
117 2.339937 6 C s 346 2.307605 16 N s
Vector 292 Occ=0.000000D+00 E= 1.908242D+00
MO Center= -3.9D-01, 4.9D-02, 6.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 19.614352 19 N s 146 13.470544 7 C s
263 -9.973797 13 N s 350 -10.002212 16 N s
208 -9.378974 9 C s 52 -7.853330 3 C pz
118 -6.786872 6 C px 176 5.315921 8 C px
440 -5.256399 19 N pz 267 5.119040 13 N s
Vector 293 Occ=0.000000D+00 E= 1.936195D+00
MO Center= -4.2D-01, -9.3D-03, 6.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.660292 2 C s 78 -8.666859 4 C s
120 5.321354 6 C pz 50 -4.794681 3 C px
176 4.052284 8 C px 178 -3.774304 8 C pz
263 -3.543269 13 N s 350 3.542735 16 N s
52 -2.965208 3 C pz 94 2.831163 4 C dxz
Vector 294 Occ=0.000000D+00 E= 1.987961D+00
MO Center= -3.2D-01, -5.4D-02, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.646285 2 C s 78 10.650301 4 C s
117 -10.328728 6 C s 175 -10.336277 8 C s
49 -9.891383 3 C s 146 8.396186 7 C s
208 -6.301299 9 C s 437 6.290614 19 N s
149 6.153722 7 C pz 79 5.330772 4 C px
Vector 295 Occ=0.000000D+00 E= 2.012161D+00
MO Center= -1.2D-02, -2.6D-02, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.860690 2 C s 78 -6.793542 4 C s
50 -4.297627 3 C px 178 -3.880133 8 C pz
118 -3.795299 6 C px 350 -3.216649 16 N s
34 3.105180 2 C dxx 94 -3.014214 4 C dxz
263 3.025252 13 N s 131 2.867135 6 C dxx
Vector 296 Occ=0.000000D+00 E= 2.017557D+00
MO Center= -1.1D-01, -4.3D-03, 2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.277242 19 N s 263 -5.106158 13 N s
204 -5.011598 9 C s 350 -5.001103 16 N s
200 4.477078 9 C s 208 -4.028827 9 C s
120 -3.447061 6 C pz 160 -3.382768 7 C dxx
165 -3.252122 7 C dzz 153 -3.092367 7 C pz
Vector 297 Occ=0.000000D+00 E= 2.058048D+00
MO Center= -2.5D-01, 1.9D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.714330 7 C s 208 -6.786560 9 C s
118 -5.500329 6 C px 178 4.979264 8 C pz
78 -3.952622 4 C s 20 -3.887281 2 C s
65 -3.878028 3 C dxz 52 -3.648349 3 C pz
437 3.364688 19 N s 36 -3.309609 2 C dxz
Vector 298 Occ=0.000000D+00 E= 2.063380D+00
MO Center= -1.4D+00, 3.4D-02, 2.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.487644 7 C s 208 -2.805872 9 C s
437 2.419024 19 N s 118 -2.354478 6 C px
178 2.224847 8 C pz 65 -1.928935 3 C dxz
149 1.817100 7 C pz 36 -1.698625 2 C dxz
94 -1.473410 4 C dxz 455 1.436343 19 N dyz
Vector 299 Occ=0.000000D+00 E= 2.065186D+00
MO Center= 4.1D-01, -4.9D-02, -6.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 9.409075 2 C s 78 -9.449906 4 C s
120 6.391176 6 C pz 176 5.320778 8 C px
263 -4.934376 13 N s 350 4.864968 16 N s
50 -4.433237 3 C px 147 -4.302581 7 C px
178 -3.795769 8 C pz 52 -2.833688 3 C pz
Vector 300 Occ=0.000000D+00 E= 2.089031D+00
MO Center= 7.3D-01, -7.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.596090 8 C pz 118 3.524048 6 C px
147 2.422298 7 C px 133 2.321729 6 C dxz
81 -1.993932 4 C pz 160 -1.847562 7 C dxx
162 1.856311 7 C dxz 165 1.846729 7 C dzz
191 -1.746426 8 C dxz 21 -1.671767 2 C px
Vector 301 Occ=0.000000D+00 E= 2.092947D+00
MO Center= 3.3D-01, -3.0D-02, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.944003 7 C s 65 3.591093 3 C dxz
117 -3.311585 6 C s 175 -3.298807 8 C s
36 2.794318 2 C dxz 441 -2.394599 19 N s
49 2.033111 3 C s 92 2.043159 4 C dxx
99 -2.027483 5 H s 2 -2.004418 1 H s
Vector 302 Occ=0.000000D+00 E= 2.131784D+00
MO Center= 2.1D-01, 7.1D-02, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 10.769108 2 C s 78 10.766118 4 C s
49 -8.367200 3 C s 437 -6.110202 19 N s
117 -5.494334 6 C s 175 -5.502507 8 C s
52 5.318486 3 C pz 65 -5.257576 3 C dxz
178 -4.467516 8 C pz 23 -4.435312 2 C pz
Vector 303 Occ=0.000000D+00 E= 2.147855D+00
MO Center= 2.4D-01, -5.6D-02, -3.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 7.760196 13 N s 350 -7.761999 16 N s
2 -4.096897 1 H s 99 4.101846 5 H s
92 -3.856541 4 C dxx 189 -3.308946 8 C dxx
117 -3.287577 6 C s 175 3.266353 8 C s
39 3.143449 2 C dzz 151 3.095453 7 C px
Vector 304 Occ=0.000000D+00 E= 2.188638D+00
MO Center= -1.3D-01, -2.7D-02, 2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 -5.949251 3 C dxz 146 -5.975919 7 C s
2 5.751723 1 H s 99 5.748766 5 H s
92 -5.440947 4 C dxx 36 -5.282314 2 C dxz
441 4.895604 19 N s 49 -4.336445 3 C s
39 -4.194528 2 C dzz 68 4.090306 3 C dzz
Vector 305 Occ=0.000000D+00 E= 2.240954D+00
MO Center= -1.0D+00, 8.3D-03, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.044321 13 N s 354 -2.051382 16 N s
263 1.980123 13 N s 452 -1.972416 19 N dxy
350 -1.871637 16 N s 133 -1.714641 6 C dxz
189 1.694114 8 C dxx 296 -1.662304 14 O s
383 1.647954 17 O s 369 1.607702 16 N dzz
Vector 306 Occ=0.000000D+00 E= 2.254327D+00
MO Center= 5.4D-01, -3.9D-02, -9.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 6.499391 16 N s 263 6.459034 13 N s
204 -4.357837 9 C s 153 3.985865 7 C pz
208 3.517977 9 C s 367 -2.879271 16 N dyy
280 -2.819250 13 N dyy 346 -2.731810 16 N s
259 -2.702707 13 N s 277 -2.707871 13 N dxx
Vector 307 Occ=0.000000D+00 E= 2.276772D+00
MO Center= 1.4D-01, 1.7D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.913447 2 C s 78 -4.909707 4 C s
117 3.455727 6 C s 175 -3.435740 8 C s
133 -2.878523 6 C dxz 120 2.681306 6 C pz
189 2.489714 8 C dxx 2 2.279175 1 H s
92 2.282486 4 C dxx 99 -2.254373 5 H s
Vector 308 Occ=0.000000D+00 E= 2.293375D+00
MO Center= 3.3D-01, 7.5D-02, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -3.811763 13 N s 354 3.815416 16 N s
136 3.534659 6 C dzz 189 -3.158787 8 C dxx
92 -3.136895 4 C dxx 2 -3.115622 1 H s
99 3.110874 5 H s 39 2.912239 2 C dzz
364 -2.348856 16 N dxx 191 2.210411 8 C dxz
Vector 309 Occ=0.000000D+00 E= 2.327152D+00
MO Center= -6.8D-01, -5.4D-02, 1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 8.602591 9 C s 437 -7.240793 19 N s
146 -5.270451 7 C s 53 -4.407156 3 C s
150 -4.321379 7 C s 441 -4.157547 19 N s
153 3.537062 7 C pz 456 3.242463 19 N dzz
451 3.126125 19 N dxx 52 2.811814 3 C pz
Vector 310 Occ=0.000000D+00 E= 2.329546D+00
MO Center= 3.7D-01, -9.3D-02, -5.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 2.753100 8 C px 117 2.413069 6 C s
175 -2.417315 8 C s 267 -2.363735 13 N s
354 2.332813 16 N s 191 -2.248619 8 C dxz
263 -2.208011 13 N s 350 2.198875 16 N s
124 2.180393 6 C pz 122 1.844176 6 C px
Vector 311 Occ=0.000000D+00 E= 2.426781D+00
MO Center= 2.1D-01, -2.4D-02, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.343711 7 C s 149 -6.320554 7 C pz
49 6.058442 3 C s 117 5.919341 6 C s
175 5.909396 8 C s 263 5.399456 13 N s
350 5.410452 16 N s 65 5.224647 3 C dxz
20 -4.897337 2 C s 36 4.886605 2 C dxz
Vector 312 Occ=0.000000D+00 E= 2.472498D+00
MO Center= 4.0D-01, 2.6D-01, -6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.009534 7 C dxz 292 4.613723 14 O s
379 4.616601 17 O s 133 4.551865 6 C dxz
208 3.724555 9 C s 267 2.799063 13 N s
354 2.805406 16 N s 191 2.782485 8 C dxz
146 -2.686025 7 C s 437 -2.575063 19 N s
Vector 313 Occ=0.000000D+00 E= 2.488293D+00
MO Center= 7.8D-01, -1.8D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.126185 13 N s 354 -5.121016 16 N s
321 4.964714 15 O s 408 -4.933208 18 O s
175 -3.987200 8 C s 117 3.965744 6 C s
292 3.818938 14 O s 379 -3.821496 17 O s
263 -3.603020 13 N s 350 3.589808 16 N s
Vector 314 Occ=0.000000D+00 E= 2.498335D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 8.965909 19 N s 208 8.037656 9 C s
466 -6.970540 20 O s 495 -6.978916 21 O s
153 5.349464 7 C pz 441 -4.993181 19 N s
53 -4.315043 3 C s 496 -3.792718 21 O px
150 -3.673570 7 C s 151 -3.322724 7 C px
Vector 315 Occ=0.000000D+00 E= 2.522942D+00
MO Center= 6.2D-01, -3.9D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
321 5.524626 15 O s 408 5.520924 18 O s
133 -4.449878 6 C dxz 162 -4.347590 7 C dxz
208 -4.304232 9 C s 36 3.846942 2 C dxz
353 3.849606 16 N pz 194 3.723512 8 C dzz
176 -3.479058 8 C px 264 -3.469851 13 N px
Vector 316 Occ=0.000000D+00 E= 2.528089D+00
MO Center= 4.2D-01, 7.2D-02, -6.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 4.672287 7 C dxz 133 4.200108 6 C dxz
292 -4.178514 14 O s 379 -4.151981 17 O s
321 3.129604 15 O s 208 3.113857 9 C s
408 3.109636 18 O s 194 -2.955514 8 C dzz
266 2.652432 13 N pz 352 2.483483 16 N py
Vector 317 Occ=0.000000D+00 E= 2.535452D+00
MO Center= 5.1D-01, 8.8D-02, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 5.643749 14 O s 379 -5.660652 17 O s
321 -4.687392 15 O s 408 4.707307 18 O s
266 -3.831136 13 N pz 352 3.494058 16 N py
265 -3.316138 13 N py 351 -3.212954 16 N px
325 -2.912228 15 O s 412 2.917084 18 O s
Vector 318 Occ=0.000000D+00 E= 2.558128D+00
MO Center= -1.7D+00, 3.4D-02, 2.7D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 -8.728344 20 O s 495 8.711753 21 O s
438 8.336758 19 N px 50 -6.963428 3 C px
20 5.526189 2 C s 78 -5.538038 4 C s
440 5.160667 19 N pz 496 4.497326 21 O px
52 -4.310635 3 C pz 469 4.031870 20 O pz
Vector 319 Occ=0.000000D+00 E= 2.616068D+00
MO Center= -1.8D-01, 2.3D-02, 2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.601477 9 C s 153 3.112043 7 C pz
321 2.538634 15 O s 408 2.539997 18 O s
53 -2.369294 3 C s 150 -2.325901 7 C s
78 2.034564 4 C s 20 2.023910 2 C s
151 -1.996850 7 C px 49 -1.759833 3 C s
Vector 320 Occ=0.000000D+00 E= 2.633643D+00
MO Center= 6.6D-01, -7.8D-02, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.454607 13 N s 354 4.414114 16 N s
146 -3.195159 7 C s 292 2.546978 14 O s
379 2.538280 17 O s 437 -2.069940 19 N s
194 -2.015555 8 C dzz 325 -1.985067 15 O s
412 -1.972526 18 O s 208 -1.918697 9 C s
Vector 321 Occ=0.000000D+00 E= 2.638969D+00
MO Center= 5.8D-01, -2.1D-02, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.729465 16 N s 267 5.688665 13 N s
147 4.060401 7 C px 178 2.974258 8 C pz
120 -2.821972 6 C pz 149 2.510097 7 C pz
20 -2.257246 2 C s 78 2.235013 4 C s
412 2.193799 18 O s 325 -2.176965 15 O s
Vector 322 Occ=0.000000D+00 E= 2.677827D+00
MO Center= -8.3D-01, 6.6D-02, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 4.360840 2 C dxz 438 -3.556484 19 N px
466 3.215699 20 O s 495 -3.225341 21 O s
65 3.111122 3 C dxz 68 3.107580 3 C dzz
63 -3.085135 3 C dxx 50 3.020985 3 C px
92 -3.013952 4 C dxx 16 2.663387 2 C s
Vector 323 Occ=0.000000D+00 E= 2.722349D+00
MO Center= -1.6D+00, 4.9D-02, 2.5D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.200263 19 N s 146 5.041741 7 C s
49 -4.259371 3 C s 437 4.124143 19 N s
149 3.787644 7 C pz 65 -3.721568 3 C dxz
453 3.651831 19 N dxz 118 -3.479788 6 C px
176 3.346639 8 C px 470 -3.356994 20 O s
Vector 324 Occ=0.000000D+00 E= 2.819237D+00
MO Center= 1.2D+00, -9.4D-02, -1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 8.919221 2 C s 78 8.924341 4 C s
117 -5.846797 6 C s 175 -5.827898 8 C s
23 -4.580464 2 C pz 52 4.366354 3 C pz
49 -4.261075 3 C s 437 -4.132634 19 N s
79 4.005854 4 C px 120 -3.652037 6 C pz
Vector 325 Occ=0.000000D+00 E= 2.833338D+00
MO Center= -4.6D-01, 2.6D-02, 7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 1.696174 13 N s 354 -1.693034 16 N s
412 1.253959 18 O s 325 -1.241008 15 O s
18 -1.223274 2 C py 76 1.225734 4 C py
263 1.159353 13 N s 350 -1.157133 16 N s
180 -1.050822 8 C px 81 1.026453 4 C pz
Vector 326 Occ=0.000000D+00 E= 2.856659D+00
MO Center= -2.1D-01, -6.8D-03, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.539062 7 C s 78 -2.435113 4 C s
20 -2.347763 2 C s 118 -2.214794 6 C px
379 -1.900627 17 O s 178 1.780852 8 C pz
52 -1.560981 3 C pz 267 1.552928 13 N s
204 1.534101 9 C s 408 1.531848 18 O s
Vector 327 Occ=0.000000D+00 E= 2.857590D+00
MO Center= 1.1D+00, 1.5D-01, -1.7D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -3.286613 12 H s 235 3.191283 11 H s
205 2.995775 9 C px 147 -2.037103 7 C px
292 1.969729 14 O s 207 1.830034 9 C pz
263 1.690147 13 N s 178 -1.584651 8 C pz
379 -1.575865 17 O s 149 -1.519474 7 C pz
Vector 328 Occ=0.000000D+00 E= 2.910123D+00
MO Center= 2.8D-01, -1.1D-02, -4.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.069439 13 N s 354 3.067267 16 N s
325 -2.749826 15 O s 412 -2.749515 18 O s
20 -2.336555 2 C s 78 -2.337497 4 C s
204 2.308415 9 C s 49 2.071167 3 C s
144 1.334275 7 C py 208 -1.322689 9 C s
Vector 329 Occ=0.000000D+00 E= 2.951526D+00
MO Center= 4.1D-01, 5.2D-02, -6.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.321858 13 N s 354 -2.311155 16 N s
325 -1.651285 15 O s 412 1.642532 18 O s
20 -1.558274 2 C s 78 1.541125 4 C s
178 1.418289 8 C pz 147 1.286397 7 C px
50 1.257014 3 C px 235 1.201066 11 H s
Vector 330 Occ=0.000000D+00 E= 3.002136D+00
MO Center= -4.3D-01, 4.1D-02, 6.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.757475 2 C s 78 -6.771561 4 C s
79 -5.237946 4 C px 176 4.342023 8 C px
2 4.265901 1 H s 99 -4.268788 5 H s
23 -4.115059 2 C pz 470 -3.912837 20 O s
499 3.913004 21 O s 117 3.889241 6 C s
Vector 331 Occ=0.000000D+00 E= 3.047270D+00
MO Center= -4.9D-02, -2.0D-03, 7.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 2.050259 19 N px 470 -1.784712 20 O s
499 1.788608 21 O s 191 -1.599930 8 C dxz
178 1.573029 8 C pz 292 -1.567900 14 O s
379 1.568974 17 O s 120 -1.487758 6 C pz
78 1.403413 4 C s 20 -1.394040 2 C s
Vector 332 Occ=0.000000D+00 E= 3.081186D+00
MO Center= 8.3D-01, 1.7D-02, -1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.550596 9 C s 20 -5.976277 2 C s
78 -5.977340 4 C s 267 -5.254839 13 N s
354 -5.217508 16 N s 150 -4.938111 7 C s
53 -4.897457 3 C s 117 4.338500 6 C s
175 4.343783 8 C s 325 3.873371 15 O s
Vector 333 Occ=0.000000D+00 E= 3.098117D+00
MO Center= 2.8D-01, -1.1D-02, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.564269 16 N s 267 5.534023 13 N s
325 -3.876636 15 O s 412 3.890174 18 O s
321 2.735189 15 O s 408 -2.733741 18 O s
296 -2.552066 14 O s 383 2.560892 17 O s
180 -2.427161 8 C px 124 -1.940988 6 C pz
Vector 334 Occ=0.000000D+00 E= 3.099470D+00
MO Center= -8.5D-02, 1.6D-02, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.228254 6 C s 175 1.221582 8 C s
78 -1.092380 4 C s 20 -1.060534 2 C s
144 1.027360 7 C py 152 0.996605 7 C py
55 -0.968556 3 C py 93 0.911829 4 C dxy
47 -0.877398 3 C py 123 -0.830575 6 C py
Vector 335 Occ=0.000000D+00 E= 3.156284D+00
MO Center= 2.8D-01, -5.6D-02, -4.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 6.511564 9 C s 441 -4.667933 19 N s
149 3.221839 7 C pz 466 -2.773814 20 O s
470 2.765522 20 O s 495 -2.775673 21 O s
499 2.728451 21 O s 20 -2.489190 2 C s
325 -2.486622 15 O s 78 -2.444099 4 C s
Vector 336 Occ=0.000000D+00 E= 3.158634D+00
MO Center= 6.4D-01, -8.2D-02, -1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 -5.784594 18 O s 325 5.747126 15 O s
117 4.655114 6 C s 175 -4.621663 8 C s
408 4.632908 18 O s 321 -4.605596 15 O s
147 3.404726 7 C px 296 -3.151889 14 O s
383 3.149610 17 O s 178 3.029160 8 C pz
Vector 337 Occ=0.000000D+00 E= 3.164254D+00
MO Center= 3.2D-01, -8.5D-02, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 7.386210 19 N s 208 5.977047 9 C s
470 -3.992400 20 O s 499 -3.978091 21 O s
153 3.806572 7 C pz 150 -3.122226 7 C s
146 3.068566 7 C s 53 -2.885977 3 C s
466 2.825828 20 O s 495 2.819544 21 O s
Vector 338 Occ=0.000000D+00 E= 3.178084D+00
MO Center= -9.1D-02, -1.5D-02, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 4.146174 19 N s 146 -3.677924 7 C s
117 3.164655 6 C s 175 3.162981 8 C s
149 -2.895539 7 C pz 499 -2.503991 21 O s
470 -2.479809 20 O s 204 -2.003391 9 C s
176 -1.901607 8 C px 147 1.828254 7 C px
Vector 339 Occ=0.000000D+00 E= 3.197767D+00
MO Center= 3.8D-01, 5.5D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.746366 14 O s 383 9.743117 17 O s
292 -7.945635 14 O s 379 -7.945664 17 O s
267 -4.789917 13 N s 354 -4.785256 16 N s
325 -4.259748 15 O s 412 -4.259687 18 O s
270 -3.583015 13 N pz 356 -3.426605 16 N py
Vector 340 Occ=0.000000D+00 E= 3.210348D+00
MO Center= -2.1D-02, 5.1D-01, 8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 9.246934 14 O s 383 -9.226081 17 O s
292 -7.894630 14 O s 379 7.895509 17 O s
267 -4.840403 13 N s 354 4.804732 16 N s
470 -4.343151 20 O s 499 4.264436 21 O s
270 -4.210103 13 N pz 355 -3.970590 16 N px
Vector 341 Occ=0.000000D+00 E= 3.214299D+00
MO Center= 5.3D-01, -2.8D-02, -8.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 4.247065 9 C s 149 4.115301 7 C pz
441 3.711500 19 N s 146 3.600551 7 C s
225 -3.374880 10 H s 147 -2.551653 7 C px
499 -2.231310 21 O s 470 -2.173750 20 O s
176 2.026736 8 C px 153 1.992289 7 C pz
Vector 342 Occ=0.000000D+00 E= 3.242404D+00
MO Center= 7.1D-01, -3.6D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.562956 15 O s 412 6.556030 18 O s
321 -5.844123 15 O s 408 -5.829987 18 O s
267 -5.063436 13 N s 354 -5.041282 16 N s
204 3.631337 9 C s 146 3.552710 7 C s
149 2.953987 7 C pz 208 -2.784292 9 C s
Vector 343 Occ=0.000000D+00 E= 3.249649D+00
MO Center= -1.6D+00, 5.7D-02, 2.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 14.114359 20 O s 499 -14.159276 21 O s
442 -10.115822 19 N px 495 9.699574 21 O s
466 -9.649965 20 O s 444 -6.262901 19 N pz
25 -4.196803 2 C px 85 -3.860232 4 C pz
20 3.236535 2 C s 78 -3.209528 4 C s
Vector 344 Occ=0.000000D+00 E= 3.266768D+00
MO Center= 2.1D-01, -1.1D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.588888 15 O s 412 -5.464733 18 O s
296 -4.509005 14 O s 383 4.452188 17 O s
175 4.031105 8 C s 117 -4.000753 6 C s
321 -3.896937 15 O s 408 3.784973 18 O s
270 2.742307 13 N pz 292 2.634938 14 O s
Vector 345 Occ=0.000000D+00 E= 3.269520D+00
MO Center= -2.8D-01, 2.7D-02, 4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 4.554110 19 N s 495 3.389887 21 O s
466 3.366169 20 O s 49 3.348087 3 C s
470 -2.824939 20 O s 499 -2.813206 21 O s
412 2.698636 18 O s 208 2.563805 9 C s
408 -2.529595 18 O s 146 -2.443829 7 C s
Vector 346 Occ=0.000000D+00 E= 3.280253D+00
MO Center= -6.1D-01, 4.0D-02, 9.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.705578 9 C s 441 3.121546 19 N s
49 -2.879518 3 C s 153 2.777328 7 C pz
150 -2.497717 7 C s 85 2.324649 4 C pz
78 2.253875 4 C s 20 2.216118 2 C s
470 -2.188239 20 O s 56 -2.164762 3 C pz
Vector 347 Occ=0.000000D+00 E= 3.281448D+00
MO Center= 1.2D-01, -6.2D-02, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
408 -2.624429 18 O s 321 2.576651 15 O s
412 2.468875 18 O s 325 -2.417972 15 O s
499 1.799124 21 O s 470 -1.765230 20 O s
442 1.439953 19 N px 180 -1.280284 8 C px
357 1.162328 16 N pz 25 1.135840 2 C px
Vector 348 Occ=0.000000D+00 E= 3.296160D+00
MO Center= 9.0D-01, -1.4D-02, -1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.450969 15 O s 412 -6.441996 18 O s
267 -5.591472 13 N s 354 5.582960 16 N s
321 -5.380230 15 O s 408 5.374243 18 O s
147 -4.216999 7 C px 117 -4.193388 6 C s
175 4.187895 8 C s 180 3.188357 8 C px
Vector 349 Occ=0.000000D+00 E= 3.305763D+00
MO Center= -4.6D-01, 3.2D-02, 7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 11.070105 19 N s 20 -7.661255 2 C s
78 -7.673077 4 C s 208 6.546498 9 C s
204 5.695645 9 C s 470 -4.923763 20 O s
499 -4.922830 21 O s 466 4.347227 20 O s
495 4.354679 21 O s 56 -3.974139 3 C pz
Vector 350 Occ=0.000000D+00 E= 3.339512D+00
MO Center= 3.6D-01, 1.0D-02, -5.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.302865 6 C s 175 -5.253420 8 C s
20 -3.740269 2 C s 78 3.680956 4 C s
147 2.747222 7 C px 383 2.519271 17 O s
296 -2.501764 14 O s 267 2.330720 13 N s
354 -2.310737 16 N s 180 -2.131127 8 C px
Vector 351 Occ=0.000000D+00 E= 3.367346D+00
MO Center= 1.1D+00, -2.6D-01, -1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -5.426011 8 C s 117 -5.383571 6 C s
321 -5.305356 15 O s 408 -5.302833 18 O s
78 5.148626 4 C s 20 5.105173 2 C s
49 -4.943335 3 C s 225 -4.679762 10 H s
325 4.288821 15 O s 412 4.292848 18 O s
Vector 352 Occ=0.000000D+00 E= 3.378164D+00
MO Center= 3.2D-01, 2.6D-02, -5.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 6.260454 2 C s 78 6.254591 4 C s
117 -5.222415 6 C s 49 -5.186934 3 C s
175 -5.196976 8 C s 441 -4.886122 19 N s
146 4.548485 7 C s 79 3.143505 4 C px
56 2.764155 3 C pz 23 -2.589278 2 C pz
Vector 353 Occ=0.000000D+00 E= 3.403087D+00
MO Center= 5.9D-02, -2.0D-02, -9.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -8.202553 7 C s 49 8.134340 3 C s
204 5.405820 9 C s 208 4.837694 9 C s
20 -3.906180 2 C s 78 -3.864192 4 C s
441 -2.709211 19 N s 53 -2.599957 3 C s
79 -2.306092 4 C px 117 2.113447 6 C s
Vector 354 Occ=0.000000D+00 E= 3.426088D+00
MO Center= -1.3D-02, 1.6D-02, -2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 4.098418 3 C px 81 3.594702 4 C pz
21 3.135243 2 C px 52 2.863270 3 C pz
78 2.741514 4 C s 118 -2.527532 6 C px
178 -2.131024 8 C pz 20 -1.642342 2 C s
438 -1.635211 19 N px 175 -1.448628 8 C s
Vector 355 Occ=0.000000D+00 E= 3.426768D+00
MO Center= 3.0D-02, 2.4D-02, 5.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 13.225929 3 C s 146 -12.054414 7 C s
20 -7.178137 2 C s 204 7.056743 9 C s
78 -6.859600 4 C s 208 6.618708 9 C s
79 -4.054052 4 C px 21 3.623973 2 C px
354 3.310510 16 N s 267 3.268421 13 N s
Vector 356 Occ=0.000000D+00 E= 3.462132D+00
MO Center= -4.4D-01, 3.6D-02, 7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.945516 2 C s 78 -5.953405 4 C s
117 3.565269 6 C s 175 -3.547774 8 C s
470 3.067641 20 O s 499 -3.072620 21 O s
25 -2.674223 2 C px 79 -2.684787 4 C px
180 2.677354 8 C px 466 -2.623651 20 O s
Vector 357 Occ=0.000000D+00 E= 3.467306D+00
MO Center= 1.0D-01, 3.2D-02, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 3.880531 3 C px 81 3.175617 4 C pz
21 2.908404 2 C px 178 -2.514449 8 C pz
52 2.389678 3 C pz 118 -2.234272 6 C px
20 -2.182129 2 C s 78 2.151046 4 C s
117 2.127258 6 C s 175 -2.099869 8 C s
Vector 358 Occ=0.000000D+00 E= 3.491855D+00
MO Center= -9.1D-02, 5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 5.337395 3 C px 23 -4.139641 2 C pz
20 -3.958403 2 C s 78 3.877931 4 C s
117 3.431468 6 C s 175 -3.384890 8 C s
438 -3.327581 19 N px 52 3.260635 3 C pz
79 -3.212887 4 C px 81 2.926769 4 C pz
Vector 359 Occ=0.000000D+00 E= 3.505467D+00
MO Center= 4.4D-01, -7.7D-03, -7.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.442515 7 C s 204 -5.243795 9 C s
49 -3.486716 3 C s 149 -3.023274 7 C pz
52 2.885775 3 C pz 437 -2.561965 19 N s
78 2.367800 4 C s 20 2.296181 2 C s
79 1.984836 4 C px 147 1.917470 7 C px
Vector 360 Occ=0.000000D+00 E= 3.517066D+00
MO Center= 5.6D-02, 3.6D-02, -8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -13.204262 3 C s 20 12.220846 2 C s
78 12.207988 4 C s 117 -11.402759 6 C s
175 -11.451090 8 C s 146 9.361292 7 C s
52 6.861137 3 C pz 79 6.893050 4 C px
208 6.449554 9 C s 23 -5.939046 2 C pz
Vector 361 Occ=0.000000D+00 E= 3.559774D+00
MO Center= 1.4D-01, 3.8D-02, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -3.079552 8 C s 117 3.049436 6 C s
20 2.556483 2 C s 78 -2.545904 4 C s
120 1.509101 6 C pz 23 -1.475154 2 C pz
39 1.313390 2 C dzz 94 1.251817 4 C dxz
176 1.171557 8 C px 2 -1.118832 1 H s
Vector 362 Occ=0.000000D+00 E= 3.563823D+00
MO Center= 2.8D-01, -1.1D-02, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.242692 6 C s 175 6.201651 8 C s
208 -5.874710 9 C s 204 -5.428815 9 C s
149 -4.893572 7 C pz 146 -4.330938 7 C s
20 -3.913632 2 C s 78 -3.925604 4 C s
176 -3.213351 8 C px 437 3.218661 19 N s
Vector 363 Occ=0.000000D+00 E= 3.573130D+00
MO Center= 4.9D-02, -1.1D-02, -8.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.353274 9 C s 204 4.934449 9 C s
149 3.594366 7 C pz 175 -2.946909 8 C s
117 -2.916851 6 C s 78 2.901997 4 C s
20 2.887362 2 C s 53 -2.891953 3 C s
150 -2.852549 7 C s 153 2.837790 7 C pz
Vector 364 Occ=0.000000D+00 E= 3.581700D+00
MO Center= 4.7D-02, 4.4D-02, -7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 1.520483 14 O s 379 -1.523010 17 O s
267 1.239809 13 N s 354 -1.232961 16 N s
245 1.199064 12 H s 235 -1.190581 11 H s
205 -1.176777 9 C px 64 -1.154102 3 C dxy
201 -1.016294 9 C px 161 -0.973745 7 C dxy
Vector 365 Occ=0.000000D+00 E= 3.586544D+00
MO Center= 3.5D-01, 3.8D-02, -5.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 7.566554 7 C pz 204 6.877730 9 C s
117 -6.454777 6 C s 175 -6.467285 8 C s
20 5.928611 2 C s 78 5.936642 4 C s
176 5.070246 8 C px 147 -4.678233 7 C px
120 -4.457263 6 C pz 49 -4.427716 3 C s
Vector 366 Occ=0.000000D+00 E= 3.611626D+00
MO Center= -8.0D-02, 4.1D-02, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.732083 3 C s 20 -3.906549 2 C s
78 -3.904287 4 C s 117 2.608399 6 C s
175 2.581125 8 C s 149 -2.397737 7 C pz
204 -1.998983 9 C s 79 -1.963344 4 C px
120 1.946720 6 C pz 325 1.953118 15 O s
Vector 367 Occ=0.000000D+00 E= 3.632427D+00
MO Center= 3.3D-01, -1.2D-02, -5.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 2.653276 6 C s 175 -2.648187 8 C s
147 2.286752 7 C px 78 -2.010340 4 C s
20 1.989751 2 C s 292 1.842566 14 O s
379 -1.840883 17 O s 2 -1.430487 1 H s
99 1.429527 5 H s 149 1.401002 7 C pz
Vector 368 Occ=0.000000D+00 E= 3.637300D+00
MO Center= 3.7D-01, 6.0D-02, -5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 9.304692 3 C s 204 -4.298626 9 C s
20 -4.213477 2 C s 78 -4.202780 4 C s
149 -2.896287 7 C pz 21 2.757105 2 C px
208 -2.712334 9 C s 52 -2.621565 3 C pz
225 2.588909 10 H s 206 2.327769 9 C py
Vector 369 Occ=0.000000D+00 E= 3.680386D+00
MO Center= 1.9D-01, 1.7D-02, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 7.287995 6 C s 175 7.305072 8 C s
208 -7.175718 9 C s 149 -6.480813 7 C pz
204 -6.060718 9 C s 20 -5.576833 2 C s
78 -5.570095 4 C s 146 -4.946321 7 C s
120 4.865876 6 C pz 176 -4.796933 8 C px
Vector 370 Occ=0.000000D+00 E= 3.703963D+00
MO Center= 6.5D-01, 5.3D-03, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 2.661210 9 C px 325 -2.384883 15 O s
412 2.378827 18 O s 235 2.123158 11 H s
245 -2.099375 12 H s 270 -2.017858 13 N pz
219 1.915322 9 C dxy 355 -1.720625 16 N px
207 1.645774 9 C pz 201 1.539437 9 C px
Vector 371 Occ=0.000000D+00 E= 3.706569D+00
MO Center= 3.6D-02, 3.3D-02, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.239867 7 C s 117 -7.178644 6 C s
175 -7.198951 8 C s 20 5.022605 2 C s
78 5.042549 4 C s 208 -4.609389 9 C s
49 -2.934797 3 C s 149 2.899380 7 C pz
23 -2.830848 2 C pz 176 2.834474 8 C px
Vector 372 Occ=0.000000D+00 E= 3.733288D+00
MO Center= 6.9D-01, 2.2D-02, -1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.222373 13 N s 354 -3.226655 16 N s
235 2.301441 11 H s 245 -2.305361 12 H s
180 -2.132575 8 C px 20 -2.003367 2 C s
78 1.966319 4 C s 122 -1.926231 6 C px
131 -1.913287 6 C dxx 120 -1.784248 6 C pz
Vector 373 Occ=0.000000D+00 E= 3.787562D+00
MO Center= -1.1D+00, 3.9D-02, 1.7D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.650106 7 C s 175 -4.394978 8 C s
117 -4.356814 6 C s 208 -3.529818 9 C s
20 3.438994 2 C s 78 3.334247 4 C s
49 -2.655661 3 C s 79 1.945753 4 C px
53 1.875408 3 C s 23 -1.793748 2 C pz
Vector 374 Occ=0.000000D+00 E= 3.802419D+00
MO Center= 3.2D-01, 3.5D-02, -5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -3.095266 4 C s 20 2.995335 2 C s
178 -2.492531 8 C pz 118 -2.228443 6 C px
97 -1.681694 4 C dzz 2 -1.639206 1 H s
99 1.610498 5 H s 147 -1.580677 7 C px
193 1.475344 8 C dyz 412 -1.440518 18 O s
Vector 375 Occ=0.000000D+00 E= 3.834366D+00
MO Center= 2.1D-01, 4.6D-02, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.702617 2 C s 78 -4.709628 4 C s
147 -4.376591 7 C px 178 -4.103508 8 C pz
118 -3.803387 6 C px 50 -2.731248 3 C px
149 -2.691110 7 C pz 34 2.463774 2 C dxx
97 -2.140385 4 C dzz 267 2.102330 13 N s
Vector 376 Occ=0.000000D+00 E= 3.837791D+00
MO Center= 5.8D-01, 2.3D-02, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 9.331133 7 C s 117 -5.677608 6 C s
175 -5.666200 8 C s 149 5.201930 7 C pz
118 -4.291911 6 C px 153 -3.706116 7 C pz
176 3.312595 8 C px 147 -3.184962 7 C px
178 3.148189 8 C pz 204 2.832855 9 C s
Vector 377 Occ=0.000000D+00 E= 3.849594D+00
MO Center= 2.5D-02, -2.2D-03, -3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 2.389716 4 C dxz 63 2.280856 3 C dxx
65 -2.269908 3 C dxz 68 -2.276439 3 C dzz
442 -1.992774 19 N px 17 1.801173 2 C px
21 1.793638 2 C px 470 1.741071 20 O s
499 -1.743951 21 O s 81 1.563252 4 C pz
Vector 378 Occ=0.000000D+00 E= 3.897150D+00
MO Center= 5.6D-01, -2.2D-02, -9.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 8.493120 7 C s 49 -7.011268 3 C s
20 6.835366 2 C s 78 6.839119 4 C s
117 -6.602490 6 C s 175 -6.593738 8 C s
208 -4.328521 9 C s 79 3.433757 4 C px
23 -3.308855 2 C pz 52 2.570492 3 C pz
Vector 379 Occ=0.000000D+00 E= 3.934654D+00
MO Center= 1.3D+00, 1.3D-01, -2.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.565082 6 C s 175 -4.579914 8 C s
147 3.785274 7 C px 118 3.299043 6 C px
178 2.778108 8 C pz 20 2.633326 2 C s
78 -2.618842 4 C s 149 2.350190 7 C pz
50 -1.944623 3 C px 176 1.832848 8 C px
Vector 380 Occ=0.000000D+00 E= 3.951031D+00
MO Center= 9.3D-02, 1.5D-02, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 18.285830 7 C s 117 -16.252246 6 C s
175 -16.252305 8 C s 49 -13.850090 3 C s
20 11.374730 2 C s 78 11.368560 4 C s
149 7.822852 7 C pz 208 7.085566 9 C s
176 5.485768 8 C px 147 -4.829691 7 C px
Vector 381 Occ=0.000000D+00 E= 3.972750D+00
MO Center= -1.1D+00, 4.9D-02, 6.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 1.429485 8 C s 20 -1.282385 2 C s
117 1.263282 6 C s 78 -1.137297 4 C s
103 0.942587 5 H py 106 -0.837740 5 H py
146 -0.826367 7 C s 93 -0.701226 4 C dxy
152 0.691660 7 C py 6 0.687834 1 H py
Vector 382 Occ=0.000000D+00 E= 3.975367D+00
MO Center= -1.2D-01, 2.6D-02, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.918546 1 H py 9 -0.839900 1 H py
38 0.746072 2 C dyz 117 0.692338 6 C s
93 0.687072 4 C dxy 103 -0.656983 5 H py
32 -0.650261 2 C dyz 78 -0.652911 4 C s
118 0.617184 6 C px 106 0.601657 5 H py
Vector 383 Occ=0.000000D+00 E= 4.015569D+00
MO Center= 1.1D+00, -3.1D-01, -1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 10.009146 4 C s 20 9.901052 2 C s
117 -9.888857 6 C s 175 -9.902712 8 C s
49 -9.573621 3 C s 146 8.396365 7 C s
208 7.313720 9 C s 149 4.738443 7 C pz
176 4.676305 8 C px 120 -4.390209 6 C pz
Vector 384 Occ=0.000000D+00 E= 4.017993D+00
MO Center= 3.5D-01, 6.5D-02, -5.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.253432 2 C s 78 -3.927577 4 C s
147 -3.639603 7 C px 178 -3.169550 8 C pz
191 2.694608 8 C dxz 118 -2.452350 6 C px
149 -2.179909 7 C pz 94 2.114439 4 C dxz
120 2.110883 6 C pz 131 -1.878637 6 C dxx
Vector 385 Occ=0.000000D+00 E= 4.030766D+00
MO Center= 1.8D-01, 3.8D-02, -2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 10.988498 3 C s 20 -9.278068 2 C s
78 -9.319662 4 C s 117 4.592794 6 C s
175 4.600301 8 C s 65 -4.551638 3 C dxz
23 3.088802 2 C pz 79 -3.056163 4 C px
45 -2.842124 3 C s 36 -2.812365 2 C dxz
Vector 386 Occ=0.000000D+00 E= 4.063944D+00
MO Center= 4.6D-01, 9.8D-02, -7.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.370865 7 C s 117 -1.926864 6 C s
162 -1.902126 7 C dxz 175 -1.878509 8 C s
65 -1.762816 3 C dxz 21 -1.580257 2 C px
81 1.574090 4 C pz 208 1.556332 9 C s
142 -1.515117 7 C s 124 1.431259 6 C pz
Vector 387 Occ=0.000000D+00 E= 4.072631D+00
MO Center= 4.8D-01, 1.8D-01, -7.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 7.655438 2 C s 78 -7.662522 4 C s
117 4.335293 6 C s 175 -4.344315 8 C s
50 -3.724669 3 C px 16 -2.307024 2 C s
52 -2.302188 3 C pz 74 2.311530 4 C s
92 1.985600 4 C dxx 36 -1.900366 2 C dxz
Vector 388 Occ=0.000000D+00 E= 4.102836D+00
MO Center= 4.5D-01, 6.5D-02, -7.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -6.753803 7 C s 117 6.554618 6 C s
175 6.553829 8 C s 20 -5.631860 2 C s
78 -5.618907 4 C s 149 -4.324683 7 C pz
176 -4.198554 8 C px 49 3.820784 3 C s
120 3.634116 6 C pz 162 3.143753 7 C dxz
Vector 389 Occ=0.000000D+00 E= 4.132785D+00
MO Center= 1.9D-01, 9.2D-02, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.027390 2 C s 78 -5.039059 4 C s
2 4.547131 1 H s 99 -4.548915 5 H s
92 4.382399 4 C dxx 36 -4.005695 2 C dxz
39 -3.164774 2 C dzz 16 -3.021999 2 C s
74 3.024021 4 C s 267 -2.260644 13 N s
Vector 390 Occ=0.000000D+00 E= 4.158043D+00
MO Center= 1.4D+00, 3.4D-01, -2.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.564979 3 C s 146 -3.423854 7 C s
117 3.073134 6 C s 175 3.063995 8 C s
20 -3.004930 2 C s 78 -3.000590 4 C s
208 -2.862814 9 C s 16 2.073400 2 C s
74 2.070128 4 C s 45 -2.005956 3 C s
Vector 391 Occ=0.000000D+00 E= 4.173587D+00
MO Center= 2.4D-02, 5.8D-02, -3.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 -5.260026 2 C s 78 -5.254943 4 C s
16 5.191208 2 C s 74 5.186905 4 C s
92 4.907712 4 C dxx 39 4.702671 2 C dzz
49 4.645477 3 C s 2 -4.016786 1 H s
99 -4.011616 5 H s 68 -3.614089 3 C dzz
Vector 392 Occ=0.000000D+00 E= 4.197096D+00
MO Center= 5.0D-01, 1.5D-02, -8.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.062489 6 C s 175 -4.075865 8 C s
118 3.198780 6 C px 178 3.130413 8 C pz
36 3.066888 2 C dxz 133 2.629851 6 C dxz
147 2.564409 7 C px 2 -2.211904 1 H s
99 2.214334 5 H s 92 -1.889088 4 C dxx
Vector 393 Occ=0.000000D+00 E= 4.228561D+00
MO Center= 1.1D+00, -3.2D-01, -1.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 4.985757 6 C s 175 -4.918973 8 C s
147 2.285388 7 C px 20 2.263682 2 C s
78 -2.225875 4 C s 205 -1.965602 9 C px
149 1.406297 7 C pz 23 -1.324660 2 C pz
81 1.327068 4 C pz 207 -1.208877 9 C pz
Vector 394 Occ=0.000000D+00 E= 4.234488D+00
MO Center= 3.1D-03, 3.3D-02, -3.6D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 7.739088 3 C s 146 5.275763 7 C s
208 4.790595 9 C s 175 -4.063549 8 C s
117 -3.998044 6 C s 142 -2.875176 7 C s
113 2.342006 6 C s 171 2.348718 8 C s
160 -2.296091 7 C dxx 150 -2.063719 7 C s
Vector 395 Occ=0.000000D+00 E= 4.251309D+00
MO Center= 4.8D-01, -5.4D-02, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.630190 8 C pz 81 4.568291 4 C pz
118 -4.471674 6 C px 21 4.016112 2 C px
147 -3.361801 7 C px 50 3.062453 3 C px
175 -2.778355 8 C s 117 2.762657 6 C s
133 -2.633779 6 C dxz 191 2.487626 8 C dxz
Vector 396 Occ=0.000000D+00 E= 4.284378D+00
MO Center= 9.5D-01, -4.7D-02, -1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 5.650034 9 C s 146 -4.403441 7 C s
204 3.405384 9 C s 150 -2.151834 7 C s
149 -1.956510 7 C pz 53 -1.708796 3 C s
176 -1.688296 8 C px 65 1.589738 3 C dxz
350 1.526313 16 N s 263 1.517818 13 N s
Vector 397 Occ=0.000000D+00 E= 4.303757D+00
MO Center= -1.3D-01, 3.5D-02, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 3.027639 6 C dxz 50 2.799581 3 C px
147 -2.525159 7 C px 81 2.060018 4 C pz
78 1.967725 4 C s 20 -1.957459 2 C s
178 -1.935250 8 C pz 118 -1.823194 6 C px
189 -1.829641 8 C dxx 21 1.782675 2 C px
Vector 398 Occ=0.000000D+00 E= 4.372151D+00
MO Center= -2.5D-01, 1.3D-02, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.618832 9 C s 65 -4.579127 3 C dxz
146 -4.069659 7 C s 49 3.987226 3 C s
178 -3.713673 8 C pz 53 -3.652839 3 C s
150 -3.524123 7 C s 117 -3.411013 6 C s
175 -3.416724 8 C s 153 3.394911 7 C pz
Vector 399 Occ=0.000000D+00 E= 4.410438D+00
MO Center= -3.8D-01, 1.1D-02, 6.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 1.799251 2 C dxz 442 -1.786673 19 N px
117 1.747584 6 C s 175 -1.755103 8 C s
131 -1.650105 6 C dxx 470 1.566086 20 O s
499 -1.566798 21 O s 113 -1.402530 6 C s
171 1.399319 8 C s 194 1.400965 8 C dzz
Vector 400 Occ=0.000000D+00 E= 4.428087D+00
MO Center= 4.5D-01, 5.3D-02, -7.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 -3.954954 9 C s 65 3.852164 3 C dxz
36 3.202821 2 C dxz 97 -3.178813 4 C dzz
142 -2.689759 7 C s 45 2.663234 3 C s
149 -2.531576 7 C pz 63 2.447753 3 C dxx
34 -2.429307 2 C dxx 131 2.250961 6 C dxx
Vector 401 Occ=0.000000D+00 E= 4.491356D+00
MO Center= -6.5D-01, 2.0D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 8.960817 4 C pz 178 -8.577379 8 C pz
50 8.455921 3 C px 21 8.101475 2 C px
118 -7.689650 6 C px 147 -7.336536 7 C px
52 5.230328 3 C pz 149 -4.636644 7 C pz
23 -3.917860 2 C pz 120 3.682643 6 C pz
Vector 402 Occ=0.000000D+00 E= 4.492641D+00
MO Center= 6.9D-01, 4.6D-02, -1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 7.890552 7 C s 208 5.269323 9 C s
162 -4.532511 7 C dxz 49 -3.754277 3 C s
117 -3.506647 6 C s 175 -3.488071 8 C s
204 3.387194 9 C s 133 -3.211817 6 C dxz
142 -2.962015 7 C s 149 2.870803 7 C pz
Vector 403 Occ=0.000000D+00 E= 4.572440D+00
MO Center= -2.0D-02, -2.1D-02, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 8.892172 7 C dxz 133 7.594317 6 C dxz
65 -6.944064 3 C dxz 36 -6.745526 2 C dxz
194 -6.114469 8 C dzz 117 5.361582 6 C s
175 5.363621 8 C s 97 5.285475 4 C dzz
146 -4.946126 7 C s 20 -4.616578 2 C s
Vector 404 Occ=0.000000D+00 E= 4.669783D+00
MO Center= -1.2D-01, 9.8D-03, 1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 4.854170 1 H s 99 -4.874878 5 H s
36 -4.082490 2 C dxz 92 3.818710 4 C dxx
78 3.463379 4 C s 20 -3.442707 2 C s
39 -2.723287 2 C dzz 147 2.475127 7 C px
189 2.375593 8 C dxx 133 -2.351190 6 C dxz
Vector 405 Occ=0.000000D+00 E= 4.677202D+00
MO Center= -5.2D-01, 1.1D-02, 8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.772400 2 C s 78 3.748630 4 C s
208 -3.368411 9 C s 2 -3.175886 1 H s
92 3.170899 4 C dxx 99 -3.143421 5 H s
68 -3.103112 3 C dzz 39 2.994271 2 C dzz
117 -2.996480 6 C s 175 -2.994286 8 C s
Vector 406 Occ=0.000000D+00 E= 4.729464D+00
MO Center= 5.5D-01, -1.8D-02, -8.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.361441 13 N s 350 -2.359660 16 N s
117 1.989496 6 C s 175 -1.992934 8 C s
189 -1.785030 8 C dxx 133 1.498725 6 C dxz
136 1.343478 6 C dzz 180 -1.275835 8 C px
264 -1.254974 13 N px 281 1.095209 13 N dyz
Vector 407 Occ=0.000000D+00 E= 4.776634D+00
MO Center= 1.2D-01, -1.5D-02, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 5.213443 9 C s 117 -4.256112 6 C s
175 -4.261542 8 C s 162 -3.761025 7 C dxz
20 3.419853 2 C s 78 3.415018 4 C s
133 -3.422452 6 C dxz 437 -3.257777 19 N s
208 2.998298 9 C s 36 2.432606 2 C dxz
Vector 408 Occ=0.000000D+00 E= 4.792691D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
446 1.636681 19 N dxy 452 -1.628189 19 N dxy
64 1.050224 3 C dxy 449 1.014970 19 N dyz
455 -1.009820 19 N dyz 67 0.646264 3 C dyz
35 0.559903 2 C dxy 96 0.551425 4 C dyz
21 -0.428276 2 C px 81 -0.428323 4 C pz
Vector 409 Occ=0.000000D+00 E= 4.805707D+00
MO Center= -1.5D+00, 3.2D-02, 2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 1.659800 19 N dyz 455 -1.416345 19 N dyz
78 -1.079819 4 C s 20 -1.044149 2 C s
446 -1.013714 19 N dxy 49 0.941580 3 C s
146 -0.904674 7 C s 117 0.890639 6 C s
175 0.871689 8 C s 452 0.853371 19 N dxy
Vector 410 Occ=0.000000D+00 E= 4.821396D+00
MO Center= -1.3D-02, 4.1D-03, 2.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 6.197948 7 C s 117 -3.025296 6 C s
175 -3.027602 8 C s 20 2.984010 2 C s
78 2.976409 4 C s 49 -2.567611 3 C s
118 -2.518674 6 C px 263 -2.320834 13 N s
350 -2.320805 16 N s 176 2.162502 8 C px
Vector 411 Occ=0.000000D+00 E= 4.852783D+00
MO Center= 6.7D-01, -5.4D-02, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 4.333615 3 C s 20 -2.522958 2 C s
78 -2.519989 4 C s 117 1.707533 6 C s
175 1.708796 8 C s 2 -1.673240 1 H s
99 -1.671700 5 H s 36 1.536628 2 C dxz
153 -1.437975 7 C pz 120 1.417443 6 C pz
Vector 412 Occ=0.000000D+00 E= 4.865702D+00
MO Center= 5.7D-01, -2.6D-02, -9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.599334 13 N s 350 -2.598679 16 N s
50 2.551425 3 C px 21 2.444436 2 C px
81 2.395250 4 C pz 118 -2.347061 6 C px
176 -1.787513 8 C px 178 -1.726327 8 C pz
52 1.577997 3 C pz 180 -1.440092 8 C px
Vector 413 Occ=0.000000D+00 E= 4.881606D+00
MO Center= 5.9D-01, -2.4D-02, -9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 4.458150 2 C s 78 -4.452621 4 C s
178 -3.612074 8 C pz 147 -3.472879 7 C px
120 3.120214 6 C pz 118 -2.477091 6 C px
149 -2.150822 7 C pz 176 1.688643 8 C px
23 -1.513228 2 C pz 263 -1.482492 13 N s
Vector 414 Occ=0.000000D+00 E= 4.914308D+00
MO Center= 6.2D-01, -2.0D-02, -1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.040644 7 C s 20 -4.561260 2 C s
78 -4.564624 4 C s 178 2.660250 8 C pz
118 -2.530844 6 C px 437 2.542943 19 N s
52 -2.304359 3 C pz 65 -2.013638 3 C dxz
36 -1.928036 2 C dxz 23 1.577405 2 C pz
Vector 415 Occ=0.000000D+00 E= 4.975295D+00
MO Center= 5.7D-01, -1.3D-02, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 5.072080 7 C s 162 -4.490761 7 C dxz
133 -3.986932 6 C dxz 117 -3.737851 6 C s
175 -3.744033 8 C s 36 3.450908 2 C dxz
65 3.235429 3 C dxz 20 2.816260 2 C s
78 2.814657 4 C s 194 2.650458 8 C dzz
Vector 416 Occ=0.000000D+00 E= 4.982772D+00
MO Center= 6.3D-01, 2.1D-02, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.518413 7 C s 208 -2.043811 9 C s
325 1.534393 15 O s 412 1.506938 18 O s
270 1.388664 13 N pz 296 -1.264783 14 O s
355 -1.228540 16 N px 383 -1.233711 17 O s
150 1.207822 7 C s 204 -1.177161 9 C s
Vector 417 Occ=0.000000D+00 E= 4.985970D+00
MO Center= -6.3D-01, 7.1D-03, 9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 1.578806 13 N pz 355 1.492116 16 N px
383 1.495581 17 O s 296 -1.480291 14 O s
412 -1.458767 18 O s 325 1.442484 15 O s
50 1.259570 3 C px 151 1.243804 7 C px
20 -1.131628 2 C s 78 1.128197 4 C s
Vector 418 Occ=0.000000D+00 E= 4.992528D+00
MO Center= -6.0D-01, 4.6D-02, 9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 2.621094 14 O s 383 -2.627717 17 O s
270 -2.190805 13 N pz 325 -2.103509 15 O s
412 2.110962 18 O s 355 -1.821120 16 N px
356 1.670781 16 N py 269 -1.576908 13 N py
50 -1.489577 3 C px 123 -1.403088 6 C py
Vector 419 Occ=0.000000D+00 E= 4.995088D+00
MO Center= -1.9D+00, 4.0D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
443 -1.165941 19 N py 208 1.135971 9 C s
464 1.107334 20 O py 493 1.087082 21 O py
55 1.032052 3 C py 460 -0.889690 20 O py
489 -0.873104 21 O py 468 -0.841657 20 O py
497 -0.826916 21 O py 472 0.643326 20 O py
Vector 420 Occ=0.000000D+00 E= 5.016733D+00
MO Center= -6.9D-01, 1.9D-01, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 -2.106844 20 O s 499 2.105432 21 O s
50 2.058066 3 C px 27 -1.941776 2 C pz
442 1.844318 19 N px 20 -1.825021 2 C s
78 1.821763 4 C s 83 -1.788337 4 C px
151 -1.689921 7 C px 81 1.661438 4 C pz
Vector 421 Occ=0.000000D+00 E= 5.036047D+00
MO Center= -3.2D-02, 3.7D-01, 6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 -2.786667 19 N px 180 2.772617 8 C px
470 2.703529 20 O s 499 -2.702033 21 O s
124 2.394944 6 C pz 267 -2.020391 13 N s
354 2.023058 16 N s 85 -1.868655 4 C pz
444 -1.727213 19 N pz 25 -1.682694 2 C px
Vector 422 Occ=0.000000D+00 E= 5.042776D+00
MO Center= 5.5D-01, 3.1D-01, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 6.008614 9 C s 153 3.408408 7 C pz
150 -3.026068 7 C s 53 -2.870472 3 C s
151 -2.137559 7 C px 49 1.924649 3 C s
118 1.277914 6 C px 85 1.242942 4 C pz
121 1.213051 6 C s 179 1.211589 8 C s
Vector 423 Occ=0.000000D+00 E= 5.059966D+00
MO Center= 8.2D-01, -3.0D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.504029 13 N s 354 3.500375 16 N s
124 2.794201 6 C pz 180 -2.617019 8 C px
133 2.365156 6 C dxz 208 2.347313 9 C s
36 -1.930490 2 C dxz 162 1.813202 7 C dxz
263 -1.692404 13 N s 65 -1.624349 3 C dxz
Vector 424 Occ=0.000000D+00 E= 5.061022D+00
MO Center= -8.3D-01, 1.9D-02, 1.3D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
442 3.521040 19 N px 499 3.470309 21 O s
470 -3.451146 20 O s 25 2.428352 2 C px
85 2.265872 4 C pz 444 2.158502 19 N pz
180 -1.858201 8 C px 54 -1.666181 3 C px
124 -1.529541 6 C pz 20 -1.346431 2 C s
Vector 425 Occ=0.000000D+00 E= 5.073692D+00
MO Center= -1.8D-01, -6.6D-02, 3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 2.092088 9 C s 437 1.658825 19 N s
149 1.629927 7 C pz 120 -1.574959 6 C pz
176 1.465875 8 C px 78 1.335612 4 C s
19 -1.319893 2 C pz 20 1.289407 2 C s
56 -1.289653 3 C pz 75 1.282193 4 C px
Vector 426 Occ=0.000000D+00 E= 5.081585D+00
MO Center= 8.4D-01, -4.7D-01, -1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.795663 16 N s 267 3.776556 13 N s
180 -2.562199 8 C px 124 -2.409856 6 C pz
120 1.985068 6 C pz 350 1.837374 16 N s
263 -1.823767 13 N s 296 -1.823624 14 O s
383 1.828056 17 O s 176 1.743192 8 C px
Vector 427 Occ=0.000000D+00 E= 5.111120D+00
MO Center= 5.8D-01, -7.7D-03, -9.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 2.187405 6 C dxz 189 -2.020086 8 C dxx
118 -1.717089 6 C px 136 1.546716 6 C dzz
25 1.486460 2 C px 264 -1.493253 13 N px
147 -1.404809 7 C px 92 -1.356630 4 C dxx
178 -1.350828 8 C pz 143 -1.326655 7 C px
Vector 428 Occ=0.000000D+00 E= 5.117054D+00
MO Center= -1.5D+00, 2.6D-02, 2.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.243917 9 C s 153 5.237651 7 C pz
441 -4.749944 19 N s 53 -4.006125 3 C s
151 -3.263770 7 C px 150 -3.181153 7 C s
65 2.709895 3 C dxz 470 2.115392 20 O s
499 2.123521 21 O s 437 2.066090 19 N s
Vector 429 Occ=0.000000D+00 E= 5.151034D+00
MO Center= 9.8D-01, -7.8D-02, -1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 5.397028 7 C dxz 133 4.446235 6 C dxz
208 -4.057176 9 C s 194 -3.869607 8 C dzz
65 -3.761299 3 C dxz 36 -3.357911 2 C dxz
20 -3.268405 2 C s 78 -3.239041 4 C s
97 2.778303 4 C dzz 441 2.753479 19 N s
Vector 430 Occ=0.000000D+00 E= 5.153320D+00
MO Center= 1.0D+00, 1.2D-01, -1.7D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -3.447925 16 N s 267 3.380188 13 N s
350 2.127490 16 N s 263 -2.024222 13 N s
180 -1.831891 8 C px 412 1.722477 18 O s
325 -1.711773 15 O s 124 -1.504927 6 C pz
120 1.459595 6 C pz 176 1.465994 8 C px
Vector 431 Occ=0.000000D+00 E= 5.172730D+00
MO Center= 5.7D-01, -1.3D-01, -9.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.333355 9 C s 437 2.439349 19 N s
263 2.338182 13 N s 350 2.326983 16 N s
267 -1.749028 13 N s 354 -1.738068 16 N s
162 -1.621458 7 C dxz 146 -1.577719 7 C s
165 1.518004 7 C dzz 210 -1.521539 9 C py
Vector 432 Occ=0.000000D+00 E= 5.279437D+00
MO Center= 2.7D-01, -6.2D-02, -4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 4.538379 13 N s 350 -4.538826 16 N s
267 -3.471150 13 N s 354 3.470593 16 N s
17 2.172150 2 C px 77 2.172055 4 C pz
94 2.166097 4 C dxz 46 2.021308 3 C px
133 -1.660250 6 C dxz 176 -1.661214 8 C px
Vector 433 Occ=0.000000D+00 E= 5.291018D+00
MO Center= 5.0D-01, 9.1D-02, -8.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 3.219519 8 C dxz 174 -2.674573 8 C pz
114 -2.592324 6 C px 178 -2.599790 8 C pz
143 -2.570809 7 C px 94 2.281207 4 C dxz
160 2.205480 7 C dxx 165 -2.183015 7 C dzz
162 -2.168280 7 C dxz 147 -2.122883 7 C px
Vector 434 Occ=0.000000D+00 E= 5.314360D+00
MO Center= -8.3D-01, 4.1D-03, 1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 10.090063 19 N s 52 -4.418288 3 C pz
146 4.281878 7 C s 45 -3.772164 3 C s
263 -3.677530 13 N s 350 -3.687016 16 N s
20 -3.531924 2 C s 78 -3.526676 4 C s
149 3.449865 7 C pz 65 -3.429546 3 C dxz
Vector 435 Occ=0.000000D+00 E= 5.343537D+00
MO Center= 3.9D-01, -1.6D-02, -6.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 2.097147 13 N dxz 191 1.586927 8 C dxz
270 1.328494 13 N pz 296 -1.251263 14 O s
383 1.252884 17 O s 278 1.195879 13 N dxy
368 1.159113 16 N dyz 355 1.121713 16 N px
366 -1.097129 16 N dxz 325 1.086478 15 O s
Vector 436 Occ=0.000000D+00 E= 5.394898D+00
MO Center= 7.2D-01, -2.8D-01, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.739347 7 C s 204 -2.562053 9 C s
437 1.938056 19 N s 191 1.829827 8 C dxz
142 -1.671081 7 C s 279 1.672391 13 N dxz
441 -1.452640 19 N s 263 -1.399228 13 N s
350 -1.394652 16 N s 131 1.335824 6 C dxx
Vector 437 Occ=0.000000D+00 E= 5.434492D+00
MO Center= 6.8D-01, -6.5D-02, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 3.517857 13 N s 350 -3.499634 16 N s
120 -2.853914 6 C pz 176 -2.864634 8 C px
264 -2.329255 13 N px 366 -1.946399 16 N dxz
353 -1.892172 16 N pz 20 -1.647504 2 C s
78 1.626023 4 C s 171 -1.426985 8 C s
Vector 438 Occ=0.000000D+00 E= 5.449709D+00
MO Center= 4.7D-01, 1.6D-01, -7.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 -3.423276 7 C s 117 3.367591 6 C s
162 3.376563 7 C dxz 175 3.363439 8 C s
149 -3.217475 7 C pz 133 3.142442 6 C dxz
204 -3.075534 9 C s 78 -2.869567 4 C s
20 -2.854109 2 C s 176 -2.799540 8 C px
Vector 439 Occ=0.000000D+00 E= 5.486146D+00
MO Center= -1.6D+00, 3.6D-02, 2.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.181302 3 C dxz 453 -3.872527 19 N dxz
208 -2.712598 9 C s 52 -2.578656 3 C pz
146 2.555599 7 C s 440 -2.487490 19 N pz
49 1.824903 3 C s 50 1.591424 3 C px
438 1.538796 19 N px 56 -1.516909 3 C pz
Vector 440 Occ=0.000000D+00 E= 5.603141D+00
MO Center= -1.3D+00, 3.7D-02, 2.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 2.886425 2 C dxz 63 -2.884974 3 C dxx
65 2.876107 3 C dxz 68 2.884017 3 C dzz
20 -2.585627 2 C s 78 2.575869 4 C s
16 2.406736 2 C s 74 -2.402265 4 C s
92 -2.293579 4 C dxx 451 -2.191644 19 N dxx
Vector 441 Occ=0.000000D+00 E= 6.214596D+00
MO Center= 7.0D-01, -5.4D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 2.013174 13 N s 350 2.001381 16 N s
208 1.490569 9 C s 259 -1.439403 13 N s
346 -1.430753 16 N s 146 1.384866 7 C s
49 -1.356603 3 C s 153 1.222011 7 C pz
282 -1.168960 13 N dzz 117 -1.055566 6 C s
Vector 442 Occ=0.000000D+00 E= 6.221943D+00
MO Center= 6.7D-01, -3.2D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
350 -1.918377 16 N s 263 1.906305 13 N s
346 1.427993 16 N s 259 -1.419152 13 N s
282 -1.161891 13 N dzz 367 0.972094 16 N dyy
280 -0.930260 13 N dyy 364 0.928700 16 N dxx
281 -0.894562 13 N dyz 376 -0.873569 17 O px
Vector 443 Occ=0.000000D+00 E= 6.309114D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 2.833802 3 C dxz 63 2.239540 3 C dxx
97 -2.003256 4 C dzz 453 -2.009186 19 N dxz
208 -1.943788 9 C s 451 -1.924585 19 N dxx
437 1.897484 19 N s 16 -1.803523 2 C s
74 -1.805052 4 C s 433 -1.711813 19 N s
Vector 444 Occ=0.000000D+00 E= 6.379318D+00
MO Center= 9.5D-01, -7.4D-02, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.441622 13 N pz 261 1.259270 13 N py
279 1.243099 13 N dxz 296 -1.188986 14 O s
348 -1.107252 16 N py 325 1.081584 15 O s
383 1.024605 17 O s 347 0.977192 16 N px
278 0.919933 13 N dxy 412 -0.909463 18 O s
Vector 445 Occ=0.000000D+00 E= 6.379874D+00
MO Center= 3.0D-01, -1.4D-02, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
348 1.350710 16 N py 262 1.262704 13 N pz
347 -1.219801 16 N px 208 1.191268 9 C s
279 1.139198 13 N dxz 412 1.121619 18 O s
261 1.097100 13 N py 383 -1.078799 17 O s
394 1.068562 17 O dxy 325 0.955995 15 O s
Vector 446 Occ=0.000000D+00 E= 6.394276D+00
MO Center= -1.6D+00, 3.7D-02, 2.7D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
434 -2.137602 19 N px 50 2.069023 3 C px
438 -1.646014 19 N px 470 1.542953 20 O s
499 -1.541973 21 O s 492 -1.499399 21 O px
20 -1.347372 2 C s 78 1.348212 4 C s
436 -1.325107 19 N pz 509 -1.300209 21 O dxx
Vector 447 Occ=0.000000D+00 E= 6.689724D+00
MO Center= -1.9D+00, 4.1D-02, 3.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.364761 21 O dyz 475 1.308200 20 O dxy
513 -0.658261 21 O dyz 481 -0.621106 20 O dxy
478 -0.431939 20 O dyz 484 0.227961 20 O dyz
504 0.197254 21 O dxy 383 0.193863 17 O s
296 -0.191689 14 O s 270 0.160222 13 N pz
Vector 448 Occ=0.000000D+00 E= 6.713049D+00
MO Center= -1.9D+00, 4.1D-02, 3.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
507 1.333908 21 O dyz 475 -1.034954 20 O dxy
478 0.916284 20 O dyz 513 -0.687455 21 O dyz
152 -0.563493 7 C py 481 0.550890 20 O dxy
123 0.500860 6 C py 181 0.498484 8 C py
484 -0.437397 20 O dyz 412 -0.379861 18 O s
Vector 449 Occ=0.000000D+00 E= 6.724091D+00
MO Center= 5.5D-01, 3.4D-01, -8.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 2.107271 3 C s 146 -1.969273 7 C s
208 1.566199 9 C s 204 1.379741 9 C s
20 -0.974453 2 C s 78 -0.969298 4 C s
53 -0.775562 3 C s 267 0.776372 13 N s
354 0.773094 16 N s 150 -0.748317 7 C s
Vector 450 Occ=0.000000D+00 E= 6.735184D+00
MO Center= 4.7D-01, 4.3D-01, -7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 1.621786 3 C px 81 1.540185 4 C pz
21 1.509103 2 C px 118 -1.287400 6 C px
178 -1.083523 8 C pz 52 1.005102 3 C pz
78 0.910685 4 C s 20 -0.903943 2 C s
147 -0.839859 7 C px 263 0.803535 13 N s
Vector 451 Occ=0.000000D+00 E= 6.767105D+00
MO Center= 7.3D-01, -2.3D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 0.767227 2 C s 78 -0.761103 4 C s
266 0.739357 13 N pz 417 0.705875 18 O dxy
178 -0.659975 8 C pz 321 0.603167 15 O s
418 -0.604881 18 O dxz 351 0.597975 16 N px
408 -0.599432 18 O s 330 0.582483 15 O dxy
Vector 452 Occ=0.000000D+00 E= 6.779404D+00
MO Center= 9.0D-01, -4.0D-01, -1.5D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.660958 9 C s 204 2.126406 9 C s
150 -1.886916 7 C s 153 1.879155 7 C pz
53 -1.770126 3 C s 178 1.161377 8 C pz
151 -1.151789 7 C px 118 -1.112008 6 C px
20 -1.064467 2 C s 78 -1.068407 4 C s
Vector 453 Occ=0.000000D+00 E= 6.795263D+00
MO Center= 1.9D-01, 4.9D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 3.040289 3 C s 267 -1.916758 13 N s
354 -1.896800 16 N s 117 1.473941 6 C s
175 1.475283 8 C s 20 -1.442357 2 C s
78 -1.443615 4 C s 441 -0.993854 19 N s
52 -0.941108 3 C pz 118 -0.823011 6 C px
Vector 454 Occ=0.000000D+00 E= 6.801068D+00
MO Center= 5.4D-01, 2.2D-01, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -2.059418 16 N s 267 2.044133 13 N s
81 -1.515010 4 C pz 50 -1.427655 3 C px
21 -1.277196 2 C px 120 -1.210876 6 C pz
176 -0.980737 8 C px 52 -0.888648 3 C pz
23 0.828293 2 C pz 350 -0.824837 16 N s
Vector 455 Occ=0.000000D+00 E= 6.809778D+00
MO Center= -1.4D+00, 7.0D-02, 2.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 2.817660 7 C s 117 -2.018899 6 C s
175 -2.024270 8 C s 441 1.785406 19 N s
208 -1.253138 9 C s 176 1.201179 8 C px
149 1.187773 7 C pz 120 -1.009166 6 C pz
52 -0.958940 3 C pz 437 0.844810 19 N s
Vector 456 Occ=0.000000D+00 E= 6.814357D+00
MO Center= 8.6D-01, -5.7D-01, -1.5D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.296695 6 C px 354 1.141761 16 N s
267 -1.135154 13 N s 178 1.046758 8 C pz
205 0.905276 9 C px 331 0.850905 15 O dxz
176 0.799092 8 C px 147 0.745443 7 C px
21 -0.682959 2 C px 263 -0.649021 13 N s
Vector 457 Occ=0.000000D+00 E= 6.837129D+00
MO Center= 8.5D-01, -5.3D-01, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 4.578407 9 C s 204 3.795385 9 C s
150 -1.996116 7 C s 53 -1.882954 3 C s
20 1.387895 2 C s 78 1.392570 4 C s
149 1.341270 7 C pz 267 -1.206248 13 N s
354 -1.208239 16 N s 120 -1.118267 6 C pz
Vector 458 Occ=0.000000D+00 E= 6.839886D+00
MO Center= -1.5D+00, -4.6D-03, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 3.808808 2 C s 78 -3.810103 4 C s
50 -2.344686 3 C px 438 1.918970 19 N px
117 1.619648 6 C s 175 -1.614017 8 C s
52 -1.449498 3 C pz 120 1.452022 6 C pz
466 -1.344670 20 O s 495 1.343653 21 O s
Vector 459 Occ=0.000000D+00 E= 6.891932D+00
MO Center= -1.9D+00, 4.2D-02, 3.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.396644 21 O dxy 478 1.339619 20 O dyz
510 -1.010650 21 O dxy 484 -0.962554 20 O dyz
452 -0.707343 19 N dxy 475 0.439320 20 O dxy
455 -0.436210 19 N dyz 481 -0.336111 20 O dxy
78 0.244661 4 C s 64 0.229583 3 C dxy
Vector 460 Occ=0.000000D+00 E= 6.922646D+00
MO Center= 7.8D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.331746 3 C s 204 1.174269 9 C s
133 0.920002 6 C dxz 162 0.834857 7 C dxz
208 0.830139 9 C s 146 -0.689398 7 C s
331 0.668824 15 O dxz 330 -0.571485 15 O dxy
418 0.564568 18 O dxz 194 -0.548483 8 C dzz
Vector 461 Occ=0.000000D+00 E= 6.926287D+00
MO Center= 5.9D-01, 9.3D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 1.141407 6 C s 175 -1.137486 8 C s
81 0.923389 4 C pz 50 0.886288 3 C px
21 0.798194 2 C px 331 0.560237 15 O dxz
52 0.552913 3 C pz 301 0.555500 14 O dxy
387 0.536101 17 O dxx 420 -0.489969 18 O dyz
Vector 462 Occ=0.000000D+00 E= 6.929761D+00
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
504 1.349702 21 O dxy 478 -1.050476 20 O dyz
475 -0.926836 20 O dxy 510 -0.926425 21 O dxy
484 0.720937 20 O dyz 481 0.638588 20 O dxy
439 0.542777 19 N py 507 0.360855 21 O dyz
455 0.317108 19 N dyz 55 0.308802 3 C py
Vector 463 Occ=0.000000D+00 E= 6.956175D+00
MO Center= 8.1D-01, -4.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.462548 7 C s 178 1.583318 8 C pz
118 -1.431041 6 C px 20 -1.322551 2 C s
78 -1.243281 4 C s 266 -0.717010 13 N pz
351 0.571437 16 N px 208 0.552521 9 C s
149 0.524428 7 C pz 175 -0.510291 8 C s
Vector 464 Occ=0.000000D+00 E= 6.958420D+00
MO Center= 6.3D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -2.528255 8 C pz 78 -2.436626 4 C s
20 2.395602 2 C s 147 -2.293709 7 C px
118 -2.211709 6 C px 149 -1.406894 7 C pz
120 1.341393 6 C pz 81 0.811303 4 C pz
23 -0.722704 2 C pz 266 0.631155 13 N pz
Vector 465 Occ=0.000000D+00 E= 7.011916D+00
MO Center= -1.4D+00, 3.8D-02, 2.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
505 1.261645 21 O dxz 438 1.047163 19 N px
511 -0.896907 21 O dxz 476 -0.807749 20 O dxz
50 -0.789239 3 C px 466 -0.656764 20 O s
495 0.657081 21 O s 440 0.647739 19 N pz
117 -0.564852 6 C s 175 0.564045 8 C s
Vector 466 Occ=0.000000D+00 E= 7.024443D+00
MO Center= 3.4D-01, -8.8D-02, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 2.394775 2 C s 78 -2.360054 4 C s
178 -2.227787 8 C pz 147 -1.836072 7 C px
118 -1.673041 6 C px 120 1.568455 6 C pz
149 -1.140008 7 C pz 23 -1.025064 2 C pz
81 0.890631 4 C pz 79 -0.683363 4 C px
Vector 467 Occ=0.000000D+00 E= 7.031445D+00
MO Center= 6.4D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 3.815394 7 C s 78 -2.170500 4 C s
20 -2.129233 2 C s 178 1.989835 8 C pz
118 -1.797605 6 C px 120 0.946798 6 C pz
23 0.868257 2 C pz 49 0.786399 3 C s
204 -0.787889 9 C s 52 -0.730295 3 C pz
Vector 468 Occ=0.000000D+00 E= 7.125086D+00
MO Center= 6.8D-01, -8.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 1.658281 7 C s 264 1.247881 13 N px
263 -1.083881 13 N s 350 -1.073321 16 N s
353 -1.040783 16 N pz 176 0.994612 8 C px
118 -0.947168 6 C px 389 -0.688220 17 O dxz
351 -0.683750 16 N px 149 0.676233 7 C pz
Vector 469 Occ=0.000000D+00 E= 7.139741D+00
MO Center= 7.1D-01, -2.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 -1.845611 13 N s 350 1.852550 16 N s
120 1.808732 6 C pz 176 1.525868 8 C px
264 1.500800 13 N px 147 -1.398393 7 C px
20 1.380501 2 C s 78 -1.379703 4 C s
353 1.243097 16 N pz 178 -0.984034 8 C pz
Vector 470 Occ=0.000000D+00 E= 7.181915D+00
MO Center= -1.8D+00, 2.8D-02, 2.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 4.665729 19 N s 52 -3.004181 3 C pz
146 2.697670 7 C s 440 -2.297166 19 N pz
20 -2.129272 2 C s 78 -2.131000 4 C s
50 1.857783 3 C px 441 1.741917 19 N s
118 -1.721865 6 C px 178 1.529005 8 C pz
Vector 471 Occ=0.000000D+00 E= 7.361696D+00
MO Center= -1.9D-01, -3.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 3.161653 9 C s 321 -2.835958 15 O s
408 -2.796328 18 O s 466 -2.093353 20 O s
495 -2.094270 21 O s 441 -1.956529 19 N s
153 1.934096 7 C pz 53 -1.645707 3 C s
437 1.520531 19 N s 150 -1.405985 7 C s
Vector 472 Occ=0.000000D+00 E= 7.366869D+00
MO Center= 2.2D+00, -5.4D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.952970 14 O s 321 -3.360165 15 O s
266 -2.387681 13 N pz 265 -2.094185 13 N py
354 1.412099 16 N s 208 -1.380449 9 C s
146 -1.369037 7 C s 466 1.183753 20 O s
295 -1.147733 14 O pz 379 1.147177 17 O s
Vector 473 Occ=0.000000D+00 E= 7.366948D+00
MO Center= -1.2D+00, 1.2D-02, -2.0D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 3.813232 17 O s 408 -3.598061 18 O s
352 -2.237928 16 N py 351 2.012609 16 N px
321 1.538977 15 O s 267 1.358325 13 N s
380 1.331199 17 O px 411 -1.310854 18 O pz
146 -1.152834 7 C s 353 -1.150045 16 N pz
Vector 474 Occ=0.000000D+00 E= 7.381130D+00
MO Center= -3.3D-01, -6.8D-02, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 2.359244 19 N s 495 2.054728 21 O s
466 2.043675 20 O s 408 -1.871886 18 O s
321 -1.861387 15 O s 208 -1.790547 9 C s
146 1.746467 7 C s 292 -1.673541 14 O s
379 -1.655830 17 O s 264 1.636846 13 N px
Vector 475 Occ=0.000000D+00 E= 7.395146D+00
MO Center= 5.3D-01, 2.0D-01, -8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
292 3.063253 14 O s 379 -3.074474 17 O s
267 2.673857 13 N s 354 -2.684335 16 N s
264 -1.874282 13 N px 120 -1.839989 6 C pz
176 -1.773672 8 C px 20 -1.657495 2 C s
78 1.654920 4 C s 117 1.649756 6 C s
Vector 476 Occ=0.000000D+00 E= 7.430356D+00
MO Center= -1.8D+00, 4.9D-02, 2.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 5.276382 20 O s 495 -5.271126 21 O s
438 -4.707902 19 N px 50 4.392349 3 C px
20 -3.592307 2 C s 78 3.588824 4 C s
440 -2.915606 19 N pz 52 2.715047 3 C pz
21 2.076547 2 C px 496 -2.081253 21 O px
Vector 477 Occ=0.000000D+00 E= 8.563227D+00
MO Center= -1.6D-01, 1.5D-02, 2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.618656 2 C s 74 3.622626 4 C s
49 3.481553 3 C s 142 3.081452 7 C s
267 -2.867726 13 N s 354 -2.871651 16 N s
117 2.708799 6 C s 175 2.705801 8 C s
45 2.623624 3 C s 208 -2.286993 9 C s
Vector 478 Occ=0.000000D+00 E= 8.673244D+00
MO Center= 3.5D-02, 9.1D-03, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 4.330723 7 C s 49 -3.453652 3 C s
45 -3.144110 3 C s 441 2.708265 19 N s
146 2.614801 7 C s 74 -2.131030 4 C s
16 -2.118757 2 C s 113 2.104521 6 C s
171 2.111943 8 C s 157 -2.049508 7 C dyy
Vector 479 Occ=0.000000D+00 E= 8.683771D+00
MO Center= -9.4D-02, 1.5D-02, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.400333 2 C s 74 -3.391421 4 C s
267 -3.261141 13 N s 354 3.264587 16 N s
113 -3.236988 6 C s 117 -3.218673 6 C s
171 3.232795 8 C s 175 3.215333 8 C s
180 2.463005 8 C px 20 2.167972 2 C s
Vector 480 Occ=0.000000D+00 E= 8.846263D+00
MO Center= 1.4D+00, 5.7D-02, -2.2D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 11.246542 9 C s 204 8.687956 9 C s
200 5.863126 9 C s 150 -5.504550 7 C s
53 -4.930871 3 C s 153 3.655445 7 C pz
212 -3.069035 9 C dxx 215 -3.080197 9 C dyy
217 -3.060390 9 C dzz 218 -2.756061 9 C dxx
Vector 481 Occ=0.000000D+00 E= 8.898299D+00
MO Center= -8.2D-02, 1.7D-02, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 6.761397 3 C s 146 6.499557 7 C s
117 -3.698751 6 C s 175 -3.702828 8 C s
45 3.434371 3 C s 204 -3.115919 9 C s
441 -2.938916 19 N s 142 2.659958 7 C s
20 -2.489260 2 C s 78 -2.490850 4 C s
Vector 482 Occ=0.000000D+00 E= 8.904124D+00
MO Center= -1.0D-01, 1.7D-02, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.084078 2 C s 78 -5.089504 4 C s
117 5.024316 6 C s 175 -5.017766 8 C s
16 2.875491 2 C s 74 -2.874401 4 C s
113 2.834064 6 C s 171 -2.832701 8 C s
92 1.732071 4 C dxx 189 1.697330 8 C dxx
Vector 483 Occ=0.000000D+00 E= 9.033033D+00
MO Center= -4.7D-02, 1.6D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -7.565860 3 C s 146 7.464464 7 C s
20 7.354835 2 C s 78 7.349771 4 C s
117 -7.291546 6 C s 175 -7.295716 8 C s
204 -2.317294 9 C s 16 2.162637 2 C s
74 2.158810 4 C s 45 -2.062121 3 C s
Vector 484 Occ=0.000000D+00 E= 1.267697D+01
MO Center= -9.8D-01, 1.9D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 6.395199 19 N s 433 5.744126 19 N s
208 -3.640760 9 C s 448 -2.763947 19 N dyy
445 -2.739552 19 N dxx 450 -2.752230 19 N dzz
263 -2.630478 13 N s 350 -2.628791 16 N s
259 -2.544308 13 N s 346 -2.543051 16 N s
Vector 485 Occ=0.000000D+00 E= 1.268439D+01
MO Center= 6.2D-01, -3.1D-02, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.178350 13 N s 350 -5.160965 16 N s
259 4.785700 13 N s 346 -4.769735 16 N s
271 -2.296086 13 N dxx 274 -2.293734 13 N dyy
276 -2.282444 13 N dzz 358 2.280027 16 N dxx
361 2.285455 16 N dyy 363 2.283805 16 N dzz
Vector 486 Occ=0.000000D+00 E= 1.269159D+01
MO Center= -2.6D-03, -1.2D-02, -1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 4.328302 13 N s 350 4.349411 16 N s
259 4.073916 13 N s 346 4.093628 16 N s
437 4.006734 19 N s 433 3.541084 19 N s
361 -1.954066 16 N dyy 271 -1.943008 13 N dxx
274 -1.945160 13 N dyy 358 -1.948382 16 N dxx
Vector 487 Occ=0.000000D+00 E= 1.775437D+01
MO Center= 7.1D-01, 3.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.639016 13 N s 354 -4.622721 16 N s
288 4.014324 14 O s 375 -3.997206 17 O s
292 3.844573 14 O s 379 -3.828517 17 O s
317 3.561181 15 O s 404 -3.542776 18 O s
321 3.277611 15 O s 408 -3.260522 18 O s
Vector 488 Occ=0.000000D+00 E= 1.776432D+01
MO Center= 6.7D-01, 3.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 4.686241 13 N s 354 4.703204 16 N s
288 3.995843 14 O s 375 4.012413 17 O s
292 3.768135 14 O s 379 3.783932 17 O s
317 3.508540 15 O s 404 3.522380 18 O s
321 3.319768 15 O s 408 3.332184 18 O s
Vector 489 Occ=0.000000D+00 E= 1.779584D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 8.316825 19 N s 462 5.316432 20 O s
491 5.314784 21 O s 466 5.129087 20 O s
495 5.127347 21 O s 470 -4.542118 20 O s
499 -4.543997 21 O s 208 3.478553 9 C s
153 2.991558 7 C pz 56 -2.922477 3 C pz
Vector 490 Occ=0.000000D+00 E= 1.795901D+01
MO Center= 7.9D-01, -1.4D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 -4.800411 15 O s 412 -4.775014 18 O s
296 4.455305 14 O s 383 4.431265 17 O s
321 4.404593 15 O s 408 4.385524 18 O s
317 3.925155 15 O s 292 -3.896703 14 O s
404 3.908288 18 O s 379 -3.879165 17 O s
Vector 491 Occ=0.000000D+00 E= 1.798011D+01
MO Center= 7.5D-01, -1.4D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.583629 15 O s 412 -5.608375 18 O s
296 -5.057635 14 O s 383 5.079512 17 O s
408 4.449613 18 O s 321 -4.426974 15 O s
292 3.889492 14 O s 379 -3.908486 17 O s
404 3.907010 18 O s 317 -3.886650 15 O s
Vector 492 Occ=0.000000D+00 E= 1.798732D+01
MO Center= -1.9D+00, 3.9D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 7.860372 20 O s 499 -7.861178 21 O s
466 -6.155100 20 O s 495 6.154926 21 O s
442 -5.510160 19 N px 462 -5.178389 20 O s
491 5.178168 21 O s 444 -3.409718 19 N pz
474 2.344903 20 O dxx 477 2.346615 20 O dyy
Vector 493 Occ=0.000000D+00 E= 3.520436D+01
MO Center= 1.3D-02, 1.5D-02, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 6.160069 6 C s 175 6.158939 8 C s
49 5.134486 3 C s 16 3.733132 2 C s
74 3.732912 4 C s 142 3.254441 7 C s
267 -3.136802 13 N s 354 -3.137733 16 N s
194 -2.530855 8 C dzz 131 -2.177172 6 C dxx
Vector 494 Occ=0.000000D+00 E= 3.573302D+01
MO Center= 1.0D+00, 4.4D-02, -1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 10.072382 9 C s 208 7.871358 9 C s
146 -7.707933 7 C s 200 4.121647 9 C s
196 -3.887011 9 C s 150 -3.820589 7 C s
53 -3.607359 3 C s 49 -3.413935 3 C s
218 -3.020022 9 C dxx 221 -2.912234 9 C dyy
Vector 495 Occ=0.000000D+00 E= 3.599272D+01
MO Center= -3.4D-01, 2.6D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
20 5.191316 2 C s 78 -5.195071 4 C s
117 3.876420 6 C s 175 -3.878325 8 C s
16 3.615740 2 C s 74 -3.619774 4 C s
12 -2.990712 2 C s 70 2.993771 4 C s
92 2.528503 4 C dxx 39 -2.467805 2 C dzz
Vector 496 Occ=0.000000D+00 E= 3.609423D+01
MO Center= 4.0D-01, 1.9D-02, -6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
208 7.781305 9 C s 142 4.319867 7 C s
150 -4.024826 7 C s 49 3.962996 3 C s
20 -3.625491 2 C s 78 -3.618988 4 C s
200 3.456328 9 C s 146 3.395235 7 C s
204 3.242416 9 C s 53 -3.110306 3 C s
Vector 497 Occ=0.000000D+00 E= 3.633125D+01
MO Center= 1.0D-01, 8.2D-03, -2.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.509106 6 C s 175 -5.283599 8 C s
113 4.099374 6 C s 171 -3.833642 8 C s
354 -3.732547 16 N s 267 3.495048 13 N s
109 -3.101751 6 C s 167 2.915081 8 C s
16 -2.617091 2 C s 136 -2.606104 6 C dzz
Vector 498 Occ=0.000000D+00 E= 3.633277D+01
MO Center= -3.5D-01, 1.8D-02, 6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 8.850769 3 C s 45 4.883665 3 C s
441 -4.390456 19 N s 41 -3.840045 3 C s
68 -2.965938 3 C dzz 142 -2.781366 7 C s
63 -2.740481 3 C dxx 66 -2.527095 3 C dyy
60 -2.448527 3 C dyy 78 -2.356637 4 C s
Vector 499 Occ=0.000000D+00 E= 3.679585D+01
MO Center= 5.9D-02, 9.8D-03, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 5.194646 6 C s 175 5.192712 8 C s
146 -4.687679 7 C s 20 -3.964630 2 C s
78 -3.965031 4 C s 208 -3.460736 9 C s
16 -3.360107 2 C s 74 -3.357891 4 C s
113 3.240113 6 C s 171 3.238909 8 C s
Vector 500 Occ=0.000000D+00 E= 5.099336D+01
MO Center= -9.9D-01, 1.9D-02, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
437 7.218761 19 N s 433 4.618859 19 N s
208 -4.326972 9 C s 429 -3.831001 19 N s
263 -2.864793 13 N s 350 -2.865626 16 N s
454 -2.399785 19 N dyy 456 -2.379581 19 N dzz
451 -2.313284 19 N dxx 153 -2.296482 7 C pz
Vector 501 Occ=0.000000D+00 E= 5.105085D+01
MO Center= 6.2D-01, -3.1D-02, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.890024 13 N s 350 -5.887789 16 N s
259 3.852355 13 N s 346 -3.851105 16 N s
255 -3.191245 13 N s 342 3.190154 16 N s
277 -2.030118 13 N dxx 369 2.023847 16 N dzz
364 1.953367 16 N dxx 282 -1.940512 13 N dzz
Vector 502 Occ=0.000000D+00 E= 5.125054D+01
MO Center= 1.5D-03, -1.3D-02, -4.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
263 5.056262 13 N s 350 5.057803 16 N s
437 4.748786 19 N s 259 3.326701 13 N s
346 3.327939 16 N s 433 2.881532 19 N s
255 -2.721275 13 N s 342 -2.722214 16 N s
429 -2.384231 19 N s 49 -1.908726 3 C s
Vector 503 Occ=0.000000D+00 E= 6.742343D+01
MO Center= 6.7D-01, 7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.107588 13 N s 354 -5.124866 16 N s
292 3.947763 14 O s 379 -3.956886 17 O s
296 -3.601294 14 O s 383 3.609888 17 O s
321 3.174555 15 O s 408 -3.180590 18 O s
288 2.806029 14 O s 375 -2.812608 17 O s
Vector 504 Occ=0.000000D+00 E= 6.748531D+01
MO Center= 6.7D-01, 7.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 5.293663 13 N s 354 5.278760 16 N s
292 3.925162 14 O s 379 3.914364 17 O s
321 3.238801 15 O s 408 3.230762 18 O s
296 -3.203475 14 O s 383 -3.192997 17 O s
325 -2.897720 15 O s 412 -2.891328 18 O s
Vector 505 Occ=0.000000D+00 E= 6.764240D+01
MO Center= -1.9D+00, 3.6D-02, 3.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
441 9.318387 19 N s 466 5.207384 20 O s
495 5.205176 21 O s 470 -4.956565 20 O s
499 -4.957441 21 O s 208 4.159757 9 C s
462 3.672166 20 O s 491 3.670780 21 O s
153 3.512784 7 C pz 56 -3.289436 3 C pz
Vector 506 Occ=0.000000D+00 E= 6.821758D+01
MO Center= 8.0D-01, -1.8D-01, -1.3D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 5.485142 15 O s 412 5.481321 18 O s
296 -4.909898 14 O s 383 -4.906931 17 O s
321 -4.682459 15 O s 408 -4.680646 18 O s
292 3.937335 14 O s 379 3.936904 17 O s
270 2.873937 13 N pz 317 -2.783743 15 O s
Vector 507 Occ=0.000000D+00 E= 6.832992D+01
MO Center= 7.0D-01, -1.7D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 6.336761 15 O s 412 -6.347483 18 O s
296 -5.601353 14 O s 383 5.610187 17 O s
321 -4.659890 15 O s 408 4.668451 18 O s
292 3.931264 14 O s 379 -3.938175 17 O s
270 3.607136 13 N pz 356 -3.303676 16 N py
Vector 508 Occ=0.000000D+00 E= 6.835106D+01
MO Center= -1.8D+00, 3.4D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
470 8.804546 20 O s 499 -8.805009 21 O s
466 -6.331440 20 O s 495 6.330843 21 O s
442 -6.243704 19 N px 444 -3.863773 19 N pz
462 -3.548426 20 O s 491 3.547951 21 O s
458 3.087470 20 O s 487 -3.087107 21 O s
center of mass
--------------
x = -0.02904795 y = -0.00251739 z = 0.04663290
moments of inertia (a.u.)
------------------
3426.445361920222 192.860328196293 93.644246078818
192.860328196293 6484.648319133667 -65.761471162242
93.644246078818 -65.761471162242 3318.019522121125
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 0.434032 0.220285 0.220285 -0.006538
1 0 1 0 0.073063 0.034522 0.034522 0.004020
1 0 0 1 -0.686578 -0.342443 -0.342443 -0.001692
2 2 0 0 -85.294981 -855.056073 -855.056073 1624.817164
2 1 1 0 2.619458 49.628067 49.628067 -96.636675
2 1 0 1 -2.842667 31.273519 31.273519 -65.389705
2 0 2 0 -66.961978 -67.354271 -67.354271 67.746565
2 0 1 1 -2.572056 -17.221708 -17.221708 31.871360
2 0 0 2 -82.698619 -890.088932 -890.088932 1697.479244
Task times cpu: 137.7s wall: 141.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-155875.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 58 is plotted
max element 0.194653544302105
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-155875.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 59 is plotted
max element 0.295774091032657
Task times cpu: 0.6s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.57e+04 1.57e+04 8.51e+06 2.43e+05 6.98e+05 0 0 8.10e+04
number of processes/call 8.96e+11 1.13e+12 1.22e+12 0.00e+00 0.00e+00
bytes total: 8.20e+10 3.84e+09 6.41e+09 0.00e+00 0.00e+00 6.48e+05
bytes remote: 7.75e+10 3.18e+09 5.74e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2924792 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 57
current total bytes 0 0
maximum total bytes 170776 54277704
maximum total K-bytes 171 54278
maximum total M-bytes 1 55
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jónsson, 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,
Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński,
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, W. A. de Jong,
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman,
A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec,
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm,
O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler,
Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
D. Mejia-Rodriguez, 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: 11822.5s wall: 12609.0s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.