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=47364
bylaska@archive.emsl.pnl.gov:chemdb2/38/98/nwchemarrows.out-315832-2018-6-24-18:37:1
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 87564 ########################
#
# NWChemJobId: 5b30189249db9831138f7d53
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jun 24 15:17:36 2018
# - 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', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', 'Tritol', '118-96-7', 'sym-Trinitrotoluol', '2-Methyl-1,3,5-trinitrobenzene', 'trinitrotoluol', 'trilit', 'Trojnitrotoluen',
#
# - queue_number = 87564
# - 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 = pbe
# - basis = 6-31G*
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = pbe
# - basis_property = 6-31G*
# - basisHZ_property = default
# - type = ovb
# - solvation_type = None
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
# \
# \ H
# \ __
# \ __/
# \ _/
# O H ___________/ O
# |
# |
# |
# | | | | |
# | | | | |
# | | | | |
# | | | | |
# |
# |
# N __ N
# __ \_ _/ \_ _/ _
# ___/ _ \_ __/ __ \_ _/ \___
# _/ \_ __/ __/ \__ _/ \_
# __/ \_ _/ __/ \_ _/ \_
# O _/ _/ \__ \ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | __ | |
# |_ \__ _
# _/ \_ \__ _/ \_
# __/ \__ \_ _/ \__
# __/ \__ __/ \__
# \_ _/
# H \__/ H
# |
# |
# |
# |
# |
# |
#
#
# N
# _/
# _/ _/ \_
# / _/ \_ \_
# / \_ \
# O \ O
#
#
#
#
#
title "swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles
echo
start dft-pbe-C7H5N3O6-87564
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 6-31G*
H library 6-31G*
N library 6-31G*
O library 6-31G*
end
dft
direct
noio
grid nodisk
mult 1
xc xpbe96 cpbe96
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-pbe-C7H5N3O6-87564.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-pbe-C7H5N3O6-87564.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 87564 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow11
program = /home/bylaska/bin/nwchem
date = Sun Jun 24 15:28:04 2018
compiled = Sun_Nov_26_12:21:41_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-pbe-C7H5N3O6-87564.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C7H5N3O6-87564.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 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
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.04752490E+03 0.001835
1 S 4.57369510E+02 0.014037
1 S 1.03948690E+02 0.068843
1 S 2.92101550E+01 0.232184
1 S 9.28666300E+00 0.467941
1 S 3.16392700E+00 0.362312
2 S 7.86827240E+00 -0.119332
2 S 1.88128850E+00 -0.160854
2 S 5.44249300E-01 1.143456
3 P 7.86827240E+00 0.068999
3 P 1.88128850E+00 0.316424
3 P 5.44249300E-01 0.744308
4 S 1.68714400E-01 1.000000
5 P 1.68714400E-01 1.000000
6 D 8.00000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 1.87311370E+01 0.033495
1 S 2.82539370E+00 0.234727
1 S 6.40121700E-01 0.813757
2 S 1.61277800E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.17351100E+03 0.001835
1 S 6.27457900E+02 0.013995
1 S 1.42902100E+02 0.068587
1 S 4.02343300E+01 0.232241
1 S 1.28202100E+01 0.469070
1 S 4.39043700E+00 0.360455
2 S 1.16263580E+01 -0.114961
2 S 2.71628000E+00 -0.169118
2 S 7.72218000E-01 1.145852
3 P 1.16263580E+01 0.067580
3 P 2.71628000E+00 0.323907
3 P 7.72218000E-01 0.740895
4 S 2.12031300E-01 1.000000
5 P 2.12031300E-01 1.000000
6 D 8.00000000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 5.48467170E+03 0.001831
1 S 8.25234950E+02 0.013950
1 S 1.88046960E+02 0.068445
1 S 5.29645000E+01 0.232714
1 S 1.68975700E+01 0.470193
1 S 5.79963530E+00 0.358521
2 S 1.55396160E+01 -0.110778
2 S 3.59993360E+00 -0.148026
2 S 1.01376180E+00 1.130767
3 P 1.55396160E+01 0.070874
3 P 3.59993360E+00 0.339753
3 P 1.01376180E+00 0.727159
4 S 2.70005800E-01 1.000000
5 P 2.70005800E-01 1.000000
6 D 8.00000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
pbe96 is a nonlocal functional; adding pw91lda local functional.
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 13.0 434
C 0.70 49 12.0 434
N 0.65 49 14.0 434
O 0.60 49 13.0 434
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
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -877.52026986
Non-variational initial energy
------------------------------
Total energy = -886.101074
1-e energy = -3390.753477
2-e energy = 1404.036606
HOMO = -0.269969
LUMO = -0.066909
Time after variat. SCF: 5.3
Time prior to 1st pass: 5.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -883.3618766943 -1.98D+03 2.78D-02 8.04D+00 12.8
d= 0,ls=0.5,diis 2 -877.0189422844 6.34D+00 1.13D-02 6.58D+01 20.5
d= 0,ls=0.5,diis 3 -881.8779633853 -4.86D+00 6.85D-03 1.60D+01 28.5
d= 0,ls=0.5,diis 4 -883.3095757015 -1.43D+00 3.67D-03 3.63D+00 36.2
d= 0,ls=0.5,diis 5 -883.6785464401 -3.69D-01 2.50D-03 8.39D-01 44.1
d= 0,ls=0.5,diis 6 -883.8266604323 -1.48D-01 2.27D-03 1.70D-01 51.8
d= 0,ls=0.5,diis 7 -883.9141192524 -8.75D-02 2.05D-03 8.91D-02 59.3
d= 0,ls=0.5,diis 8 -883.9780097274 -6.39D-02 1.82D-03 1.15D-01 67.3
d= 0,ls=0.5,diis 9 -884.0304139953 -5.24D-02 1.54D-03 1.09D-01 75.5
Resetting Diis
d= 0,ls=0.5,diis 10 -884.0714203609 -4.10D-02 1.41D-03 7.08D-02 83.2
d= 0,ls=0.5,diis 11 -884.1005420647 -2.91D-02 1.01D-03 2.60D-02 92.1
d= 0,ls=0.5,diis 12 -884.1193484776 -1.88D-02 7.85D-04 1.74D-02 101.2
d= 0,ls=0.5,diis 13 -884.1312917729 -1.19D-02 6.13D-04 1.31D-02 109.9
d= 0,ls=0.5,diis 14 -884.1387524957 -7.46D-03 4.67D-04 9.33D-03 118.8
d= 0,ls=0.5,diis 15 -884.1437034862 -4.95D-03 3.70D-04 5.49D-03 128.0
d= 0,ls=0.5,diis 16 -884.1468518432 -3.15D-03 2.98D-04 4.02D-03 136.8
d= 0,ls=0.5,diis 17 -884.1489674496 -2.12D-03 2.44D-04 2.74D-03 145.6
d= 0,ls=0.5,diis 18 -884.1503774365 -1.41D-03 1.96D-04 1.67D-03 154.8
d= 0,ls=0.5,diis 19 -884.1512954458 -9.18D-04 1.57D-04 1.01D-03 163.7
d= 0,ls=0.5,diis 20 -884.1518861915 -5.91D-04 1.28D-04 6.53D-04 172.6
d= 0,ls=0.5,diis 21 -884.1522698501 -3.84D-04 1.03D-04 4.33D-04 181.4
d= 0,ls=0.5,diis 22 -884.1525188176 -2.49D-04 8.31D-05 2.98D-04 190.2
d= 0,ls=0.5,diis 23 -884.1526831793 -1.64D-04 6.74D-05 1.92D-04 199.1
d= 0,ls=0.5,diis 24 -884.1527909967 -1.08D-04 5.43D-05 1.22D-04 208.9
d= 0,ls=0.5,diis 25 -884.1528613560 -7.04D-05 4.39D-05 7.76D-05 217.4
d= 0,ls=0.5,diis 26 -884.1529070839 -4.57D-05 3.55D-05 5.08D-05 226.3
d= 0,ls=0.5,diis 27 -884.1529368864 -2.98D-05 2.87D-05 3.35D-05 235.1
d= 0,ls=0.5,diis 28 -884.1529564347 -1.95D-05 2.33D-05 2.14D-05 244.1
d= 0,ls=0.5,diis 29 -884.1529691268 -1.27D-05 1.88D-05 1.44D-05 253.0
d= 0,ls=0.5,diis 30 -884.1529774787 -8.35D-06 1.52D-05 9.46D-06 261.8
d= 0,ls=0.5,diis 31 -884.1529829601 -5.48D-06 1.23D-05 6.15D-06 270.6
d= 0,ls=0.5,diis 32 -884.1529865539 -3.59D-06 1.00D-05 3.99D-06 279.6
d= 0,ls=0.5,diis 33 -884.1529889022 -2.35D-06 8.09D-06 2.63D-06 288.1
d= 0,ls=0.5,diis 34 -884.1529904405 -1.54D-06 6.55D-06 1.73D-06 296.8
d= 0,ls=0.5,diis 35 -884.1529914498 -1.01D-06 5.31D-06 1.13D-06 305.6
d= 0,ls=0.5,diis 36 -884.1529921113 -6.62D-07 4.30D-06 7.35D-07 314.2
Total DFT energy = -884.152992544441
One electron energy = -3392.339346275623
Coulomb energy = 1518.482733780117
Exchange-Corr. energy = -110.912177265577
Nuclear repulsion energy = 1100.615797216642
Numeric. integr. density = 116.000021481002
Total iterative time = 315.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883361D+01
MO Center= -1.1D+00, -6.6D-01, -3.2D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.990837 18 O s 146 0.057644 15 O s
192 0.026881 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883360D+01
MO Center= 3.3D+00, -8.8D-01, -4.6D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.990837 15 O s 191 -0.057653 18 O s
147 0.026883 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883271D+01
MO Center= 3.0D+00, 5.3D-01, 1.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.972879 14 O s 176 -0.196487 17 O s
132 0.026417 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883271D+01
MO Center= -2.3D+00, 8.0D-01, -2.2D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.972880 17 O s 131 0.196494 14 O s
177 0.026423 17 O s
Vector 5 Occ=2.000000D+00 E=-1.882856D+01
MO Center= -9.6D-01, -8.7D-03, 3.6D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992124 20 O s 222 0.026795 20 O s
236 -0.026918 21 O s
Vector 6 Occ=2.000000D+00 E=-1.882854D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992126 21 O s 221 0.026956 20 O s
237 0.026801 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425748D+01
MO Center= 2.7D+00, -1.4D-01, 3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992452 13 N s 117 0.036369 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425747D+01
MO Center= -1.5D+00, 7.6D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992452 16 N s 162 0.036369 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425502D+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
----- ------------ --------------- ----- ------------ ---------------
206 0.992467 19 N s 207 0.036395 19 N s
Vector 10 Occ=2.000000D+00 E=-1.000527D+01
MO Center= -4.0D-01, 3.5D-02, -8.5D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.905995 6 C s 80 0.404437 8 C s
51 0.048740 6 C s
Vector 11 Occ=2.000000D+00 E=-1.000526D+01
MO Center= 9.4D-01, -3.2D-02, -1.9D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.906098 8 C s 50 -0.404669 6 C s
81 0.048711 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000040D+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
----- ------------ --------------- ----- ------------ ---------------
18 0.992334 3 C s 19 0.053488 3 C s
Vector 13 Occ=2.000000D+00 E=-9.994854D+00
MO Center= 6.7D-01, -6.4D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992229 7 C s 66 0.053421 7 C s
70 -0.025207 7 C s
Vector 14 Occ=2.000000D+00 E=-9.973560D+00
MO Center= -1.5D+00, 8.2D-02, 1.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992045 4 C s 34 0.053976 4 C s
38 -0.025655 4 C s
Vector 15 Occ=2.000000D+00 E=-9.973539D+00
MO Center= 5.6D-01, -2.2D-02, 1.4D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992046 2 C s 4 0.053982 2 C s
8 -0.025875 2 C s
Vector 16 Occ=2.000000D+00 E=-9.933028D+00
MO Center= 1.5D+00, 6.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992524 9 C s 96 0.054000 9 C s
Vector 17 Occ=2.000000D+00 E=-1.166466D+00
MO Center= 9.0D-01, -5.4D-02, -9.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.261950 13 N s 162 0.237468 16 N s
121 0.174497 13 N s 132 0.171454 14 O s
147 0.171890 15 O s 166 0.157123 16 N s
177 0.155362 17 O s 192 0.155753 18 O s
151 0.142418 15 O s 136 0.138785 14 O s
Vector 18 Occ=2.000000D+00 E=-1.166370D+00
MO Center= 4.4D-01, -3.1D-02, -1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.260650 16 N s 117 -0.236036 13 N s
166 0.184544 16 N s 177 0.171223 17 O s
192 0.171846 18 O s 121 -0.168188 13 N s
132 -0.155122 14 O s 147 -0.155691 15 O s
181 0.142228 17 O s 196 0.142503 18 O s
Vector 19 Occ=2.000000D+00 E=-1.162581D+00
MO Center= -1.7D+00, 3.9D-02, 2.8D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.353762 19 N s 211 0.237492 19 N s
222 0.231732 20 O s 237 0.231432 21 O s
226 0.189952 20 O s 241 0.189730 21 O s
206 -0.165446 19 N s 238 0.132413 21 O px
225 -0.112131 20 O pz 221 -0.106073 20 O s
Vector 20 Occ=2.000000D+00 E=-1.001065D+00
MO Center= 8.1D-01, -4.9D-02, -1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.227082 14 O s 147 -0.226710 15 O s
136 0.214265 14 O s 151 -0.214804 15 O s
177 0.215282 17 O s 192 -0.214870 18 O s
181 0.203151 17 O s 196 -0.203652 18 O s
120 0.185483 13 N pz 119 0.155116 13 N py
Vector 21 Occ=2.000000D+00 E=-1.000959D+00
MO Center= 5.6D-01, -3.7D-02, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.226770 17 O s 192 0.227280 18 O s
132 0.214938 14 O s 147 -0.215480 15 O s
181 -0.213429 17 O s 196 0.214054 18 O s
136 0.202272 14 O s 151 -0.202880 15 O s
120 0.175675 13 N pz 164 -0.162413 16 N py
Vector 22 Occ=2.000000D+00 E=-9.974523D-01
MO Center= -1.8D+00, 3.9D-02, 2.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.313964 20 O s 241 -0.314173 21 O s
222 0.310181 20 O s 237 -0.310439 21 O s
208 0.283998 19 N px 210 0.175542 19 N pz
221 -0.140815 20 O s 236 0.140928 21 O s
238 -0.131665 21 O px 225 -0.121394 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.728668D-01
MO Center= -3.2D-02, 1.2D-02, 5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184777 6 C s 81 0.184775 8 C s
66 0.177423 7 C s 19 0.174585 3 C s
4 0.161026 2 C s 34 0.161030 4 C s
55 0.131635 6 C s 85 0.131633 8 C s
23 0.122899 3 C s 50 -0.096467 6 C s
Vector 24 Occ=2.000000D+00 E=-7.955854D-01
MO Center= -2.9D-01, 1.8D-02, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262612 3 C s 66 -0.191459 7 C s
210 -0.165705 19 N pz 23 0.159253 3 C s
18 -0.132274 3 C s 70 -0.115244 7 C s
211 0.112468 19 N s 51 -0.108762 6 C s
81 -0.108784 8 C s 4 0.102775 2 C s
Vector 25 Occ=2.000000D+00 E=-7.909245D-01
MO Center= 2.2D-01, -2.5D-04, -3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227565 6 C s 81 -0.227564 8 C s
118 0.183024 13 N px 165 0.156293 16 N pz
4 -0.150107 2 C s 34 0.150071 4 C s
55 0.139311 6 C s 85 -0.139308 8 C s
50 -0.113981 6 C s 80 0.113981 8 C s
Vector 26 Occ=2.000000D+00 E=-7.179705D-01
MO Center= 5.3D-01, 3.5D-02, -8.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.247183 9 C s 100 0.228109 9 C s
66 0.178628 7 C s 70 0.155007 7 C s
95 -0.131532 9 C s 210 -0.123719 19 N pz
52 0.117234 6 C px 211 0.115033 19 N s
118 0.109671 13 N px 84 -0.106807 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.856797D-01
MO Center= -1.8D-01, -6.9D-04, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.186581 13 N px 82 -0.177298 8 C px
210 0.176627 19 N pz 211 -0.173966 19 N s
22 -0.162609 3 C pz 121 -0.158745 13 N s
165 -0.158195 16 N pz 166 -0.158747 16 N s
54 0.155844 6 C pz 207 -0.142591 19 N s
Vector 28 Occ=2.000000D+00 E=-6.749529D-01
MO Center= -1.1D-01, -4.3D-03, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236354 2 C s 34 -0.236354 4 C s
8 0.222217 2 C s 38 -0.222232 4 C s
20 0.171330 3 C px 54 -0.162816 6 C pz
121 -0.158634 13 N s 166 0.158603 16 N s
118 0.143287 13 N px 82 -0.134212 8 C px
Vector 29 Occ=2.000000D+00 E=-6.369140D-01
MO Center= 4.6D-01, 3.9D-02, -7.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.274674 9 C s 96 0.244711 9 C s
211 -0.190415 19 N s 66 -0.164588 7 C s
52 -0.157692 6 C px 8 0.155418 2 C s
38 0.155381 4 C s 69 -0.155275 7 C pz
70 -0.143930 7 C s 84 0.137712 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.596395D-01
MO Center= 5.1D-01, 2.9D-02, -8.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.260296 13 N s 166 -0.259926 16 N s
136 -0.235689 14 O s 181 0.235453 17 O s
67 -0.199983 7 C px 151 -0.181250 15 O s
196 0.180913 18 O s 117 0.166351 13 N s
162 -0.166126 16 N s 55 0.161884 6 C s
Vector 31 Occ=2.000000D+00 E=-5.554392D-01
MO Center= -2.0D-01, -6.6D-02, 3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244087 19 N s 151 0.194019 15 O s
196 0.194388 18 O s 226 -0.192905 20 O s
241 -0.192847 21 O s 121 -0.190367 13 N s
166 -0.190927 16 N s 5 0.182989 2 C px
37 -0.171455 4 C pz 19 -0.159491 3 C s
Vector 32 Occ=2.000000D+00 E=-5.291510D-01
MO Center= -7.9D-01, 4.7D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 0.275392 21 O s 226 0.273132 20 O s
211 -0.236792 19 N s 238 -0.184103 21 O px
210 -0.177250 19 N pz 223 0.174720 20 O px
136 0.154749 14 O s 181 0.155151 17 O s
237 0.153511 21 O s 222 0.152614 20 O s
Vector 33 Occ=2.000000D+00 E=-5.287806D-01
MO Center= 3.0D-01, -6.9D-02, -4.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.176574 13 N pz 119 0.175513 13 N py
164 -0.173062 16 N py 20 0.164812 3 C px
37 -0.161331 4 C pz 165 0.147754 16 N pz
149 0.144617 15 O py 84 -0.141623 8 C pz
151 -0.139699 15 O s 194 -0.140237 18 O py
Vector 34 Occ=2.000000D+00 E=-5.137360D-01
MO Center= 1.6D-01, -3.2D-02, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.217371 13 N py 164 0.203489 16 N py
163 0.199115 16 N px 209 0.186539 19 N py
120 -0.163804 13 N pz 150 -0.161448 15 O pz
134 0.154330 14 O py 179 0.152473 17 O py
193 0.134541 18 O px 151 0.124974 15 O s
Vector 35 Occ=2.000000D+00 E=-5.091941D-01
MO Center= -1.3D+00, 4.4D-02, 2.1D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.459305 19 N py 213 0.233776 19 N py
239 0.233733 21 O py 224 0.230846 20 O py
21 0.120395 3 C py 243 0.118350 21 O py
228 0.117007 20 O py 163 -0.091654 16 N px
119 -0.078698 13 N py 179 -0.071498 17 O py
Vector 36 Occ=2.000000D+00 E=-5.008476D-01
MO Center= 2.3D-01, 2.6D-03, -3.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.237521 13 N px 165 0.197259 16 N pz
82 -0.178209 8 C px 7 -0.172510 2 C pz
54 -0.165782 6 C pz 136 -0.150618 14 O s
181 0.149930 17 O s 151 -0.142032 15 O s
196 0.141876 18 O s 163 0.136997 16 N px
Vector 37 Occ=2.000000D+00 E=-4.959234D-01
MO Center= 3.9D-02, 9.0D-02, -5.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.190141 14 O s 181 0.190165 17 O s
164 -0.178629 16 N py 5 -0.169437 2 C px
23 0.169124 3 C s 119 -0.169172 13 N py
118 -0.168324 13 N px 135 0.168466 14 O pz
165 0.159832 16 N pz 178 -0.156771 17 O px
Vector 38 Occ=2.000000D+00 E=-4.894888D-01
MO Center= 4.3D-01, -6.7D-02, -7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.254065 13 N py 164 -0.253322 16 N py
151 0.213149 15 O s 196 -0.213305 18 O s
136 -0.186212 14 O s 181 0.186520 17 O s
178 -0.181332 17 O px 195 0.177029 18 O pz
150 -0.155490 15 O pz 135 -0.151453 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.805755D-01
MO Center= 2.1D-01, -9.0D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.205486 15 O s 196 0.205286 18 O s
120 0.178126 13 N pz 136 -0.161886 14 O s
181 -0.161695 17 O s 8 -0.160712 2 C s
38 -0.160682 4 C s 35 0.152307 4 C px
7 -0.148398 2 C pz 195 -0.143369 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.741229D-01
MO Center= -1.0D+00, 2.5D-02, 1.6D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.278608 20 O s 241 0.278704 21 O s
238 -0.273649 21 O px 208 0.257171 19 N px
225 -0.257294 20 O pz 210 0.158967 19 N pz
120 0.148383 13 N pz 222 -0.140654 20 O s
237 0.140710 21 O s 136 -0.132492 14 O s
Vector 41 Occ=2.000000D+00 E=-4.672323D-01
MO Center= 3.1D-01, 3.5D-03, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.184719 7 C s 99 0.165969 9 C pz
120 0.151423 13 N pz 210 0.151463 19 N pz
7 0.148371 2 C pz 151 0.146920 15 O s
196 0.146893 18 O s 136 -0.140004 14 O s
181 -0.139973 17 O s 66 0.129262 7 C s
Vector 42 Occ=2.000000D+00 E=-4.554430D-01
MO Center= -4.2D-02, 5.0D-02, 7.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.191077 13 N pz 84 0.180091 8 C pz
163 -0.170384 16 N px 67 -0.166557 7 C px
238 -0.166015 21 O px 37 0.163438 4 C pz
52 0.154470 6 C px 179 -0.151754 17 O py
41 0.148899 4 C pz 208 0.148145 19 N px
Vector 43 Occ=2.000000D+00 E=-4.211732D-01
MO Center= 8.9D-01, -8.0D-02, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322400 9 C py 68 0.245489 7 C py
110 -0.181551 10 H s 102 0.159173 9 C py
53 0.148202 6 C py 83 0.147194 8 C py
72 0.123344 7 C py 111 -0.119730 10 H s
6 0.101295 2 C py 36 0.099650 4 C py
Vector 44 Occ=2.000000D+00 E=-4.062450D-01
MO Center= -9.5D-02, 8.2D-02, 1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.252735 4 C px 5 0.245611 2 C px
20 -0.236217 3 C px 97 0.181853 9 C px
1 0.163744 1 H s 48 -0.163743 5 H s
7 0.160319 2 C pz 9 0.153554 2 C px
37 0.147922 4 C pz 22 -0.146116 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.886423D-01
MO Center= 6.2D-01, 5.9D-02, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.312509 7 C pz 99 -0.286747 9 C pz
84 -0.199951 8 C pz 67 -0.193786 7 C px
7 0.192101 2 C pz 97 0.181258 9 C px
52 0.179541 6 C px 103 -0.159847 9 C pz
35 -0.148579 4 C px 37 0.133559 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.791344D-01
MO Center= 3.1D-01, -7.6D-02, -5.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.273275 9 C py 21 -0.226196 3 C py
6 -0.208544 2 C py 36 -0.208698 4 C py
110 -0.179710 10 H s 83 -0.151859 8 C py
53 -0.150196 6 C py 102 0.138062 9 C py
111 -0.128089 10 H s 25 -0.126952 3 C py
Vector 47 Occ=2.000000D+00 E=-3.768331D-01
MO Center= 9.9D-01, 1.7D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.309282 9 C px 112 -0.197537 11 H s
114 0.197543 12 H s 99 0.191434 9 C pz
113 -0.158906 11 H s 115 0.158925 12 H s
35 -0.155177 4 C px 84 0.152682 8 C pz
101 0.149825 9 C px 67 -0.139694 7 C px
Vector 48 Occ=2.000000D+00 E=-3.099421D-01
MO Center= -5.7D-02, 4.7D-02, 9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.270800 8 C py 53 0.269074 6 C py
6 -0.244345 2 C py 36 0.242011 4 C py
87 -0.167061 8 C py 57 0.165633 6 C py
10 -0.164195 2 C py 40 0.163828 4 C py
180 0.163278 17 O pz 135 -0.126301 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.023279D-01
MO Center= 7.4D-01, -6.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.252432 15 O py 134 0.248828 14 O py
179 0.243872 17 O py 194 -0.241460 18 O py
150 0.225226 15 O pz 193 -0.217854 18 O px
135 -0.206999 14 O pz 153 -0.178771 15 O py
138 0.172402 14 O py 198 -0.171584 18 O py
Vector 50 Occ=2.000000D+00 E=-2.987170D-01
MO Center= 7.2D-01, -4.6D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.255117 15 O py 194 0.248951 18 O py
134 0.245403 14 O py 179 -0.238387 17 O py
135 -0.213821 14 O pz 150 0.208877 15 O pz
178 -0.187647 17 O px 193 0.179974 18 O px
153 -0.178121 15 O py 198 0.174300 18 O py
Vector 51 Occ=2.000000D+00 E=-2.960611D-01
MO Center= -1.7D+00, 3.3D-02, 2.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.456358 20 O py 239 -0.456549 21 O py
228 0.317488 20 O py 243 -0.317596 21 O py
83 -0.079580 8 C py 53 0.078982 6 C py
216 0.070751 19 N dxy 150 -0.068088 15 O pz
193 -0.067839 18 O px 57 0.065673 6 C py
Vector 52 Occ=2.000000D+00 E=-2.933251D-01
MO Center= 8.3D-02, -1.3D-01, -1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.265295 3 C py 68 -0.224040 7 C py
148 -0.181621 15 O px 25 0.167349 3 C py
193 0.154042 18 O px 53 -0.153180 6 C py
72 -0.151547 7 C py 83 -0.148625 8 C py
98 0.134913 9 C py 23 -0.130674 3 C s
Vector 53 Occ=2.000000D+00 E=-2.902369D-01
MO Center= -1.1D-01, 1.4D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.265635 14 O px 180 -0.259736 17 O pz
21 0.190525 3 C py 137 0.181594 14 O px
240 0.180173 21 O pz 184 -0.176249 17 O pz
148 0.173373 15 O px 195 -0.166277 18 O pz
225 0.149598 20 O pz 68 -0.136936 7 C py
Vector 54 Occ=2.000000D+00 E=-2.786829D-01
MO Center= -9.8D-01, 1.2D-01, 1.6D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.321298 21 O pz 225 0.281739 20 O pz
23 0.247419 3 C s 223 -0.220075 20 O px
244 0.220663 21 O pz 133 -0.206531 14 O px
229 0.198459 20 O pz 180 0.188298 17 O pz
22 0.173118 3 C pz 238 -0.154274 21 O px
Vector 55 Occ=2.000000D+00 E=-2.778859D-01
MO Center= 6.8D-01, -1.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.324246 15 O px 133 0.258001 14 O px
195 0.249024 18 O pz 152 0.231118 15 O px
193 0.224612 18 O px 180 0.217039 17 O pz
137 0.184759 14 O px 199 0.181687 18 O pz
82 0.171031 8 C px 184 0.153915 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.628793D-01
MO Center= -1.6D-01, -1.2D-01, -4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.307986 21 O pz 148 -0.263792 15 O px
180 -0.227846 17 O pz 193 0.214547 18 O px
223 0.209517 20 O px 244 0.207683 21 O pz
152 -0.178125 15 O px 184 -0.152991 17 O pz
150 -0.152090 15 O pz 197 0.147346 18 O px
Vector 57 Occ=2.000000D+00 E=-2.628430D-01
MO Center= -9.1D-01, -3.4D-02, 1.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.403736 20 O px 240 0.363224 21 O pz
227 0.275290 20 O px 244 0.243784 21 O pz
193 -0.170890 18 O px 133 -0.155392 14 O px
225 -0.155505 20 O pz 8 -0.138458 2 C s
195 -0.122007 18 O pz 88 0.119631 8 C pz
Vector 58 Occ=2.000000D+00 E=-2.571224D-01
MO Center= 4.7D-01, 9.5D-02, -7.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.303394 17 O pz 133 0.282154 14 O px
193 -0.218458 18 O px 184 0.206023 17 O pz
148 -0.198363 15 O px 137 0.191001 14 O px
134 -0.177971 14 O py 179 0.161323 17 O py
36 -0.157662 4 C py 6 0.155908 2 C py
Vector 59 Occ=0.000000D+00 E=-1.461287D-01
MO Center= -5.3D-01, 1.3D-02, 8.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.305942 19 N py 68 0.298626 7 C py
72 0.277514 7 C py 224 -0.267626 20 O py
239 -0.267713 21 O py 228 -0.225604 20 O py
243 -0.225644 21 O py 213 0.217229 19 N py
25 0.196271 3 C py 21 0.172221 3 C py
Vector 60 Occ=0.000000D+00 E=-1.408661D-01
MO Center= 3.4D-01, -3.0D-02, -5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.248084 4 C py 10 0.246617 2 C py
6 0.242554 2 C py 36 -0.242383 4 C py
119 -0.215275 13 N py 164 0.208583 16 N py
149 0.183493 15 O py 120 0.181057 13 N pz
194 -0.181099 18 O py 134 0.176623 14 O py
Vector 61 Occ=0.000000D+00 E=-1.295476D-01
MO Center= 4.8D-03, -1.6D-02, -7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.264620 19 N py 119 0.237130 13 N py
70 -0.235896 7 C s 164 0.230589 16 N py
123 0.205181 13 N py 224 -0.205927 20 O py
239 -0.205601 21 O py 168 0.201931 16 N py
213 0.201195 19 N py 120 -0.198303 13 N pz
Vector 62 Occ=0.000000D+00 E=-7.336973D-02
MO Center= 2.2D-01, 5.6D-03, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.350236 6 C py 87 -0.349333 8 C py
53 0.320625 6 C py 83 -0.321092 8 C py
10 0.302328 2 C py 40 -0.299988 4 C py
6 0.238635 2 C py 36 -0.237951 4 C py
119 0.205111 13 N py 164 -0.197593 16 N py
Vector 63 Occ=0.000000D+00 E=-6.073477D-02
MO Center= -3.9D-01, -8.1D-03, 6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.366929 3 C py 209 -0.364260 19 N py
72 0.346573 7 C py 21 0.335509 3 C py
68 0.307406 7 C py 213 -0.295347 19 N py
57 -0.222494 6 C py 87 -0.220293 8 C py
53 -0.209349 6 C py 83 -0.207025 8 C py
Vector 64 Occ=0.000000D+00 E= 1.500572D-02
MO Center= -9.3D-02, 2.4D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.772668 13 N s 166 0.772687 16 N s
211 0.667079 19 N s 55 -0.634350 6 C s
85 -0.634384 8 C s 2 0.572412 1 H s
49 0.572577 5 H s 100 0.531540 9 C s
23 -0.406267 3 C s 86 -0.317845 8 C px
Vector 65 Occ=0.000000D+00 E= 5.502991D-02
MO Center= -3.9D-02, -3.8D-02, 6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.505845 3 C py 111 0.470426 10 H s
10 0.463229 2 C py 40 0.460727 4 C py
87 -0.377833 8 C py 57 -0.373554 6 C py
21 -0.352065 3 C py 102 0.308100 9 C py
72 0.302222 7 C py 6 0.295346 2 C py
Vector 66 Occ=0.000000D+00 E= 7.020544D-02
MO Center= 2.5D-01, 8.9D-02, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 0.785913 1 H s 49 -0.784784 5 H s
121 0.774367 13 N s 166 -0.775306 16 N s
113 -0.622433 11 H s 115 0.623859 12 H s
101 -0.424103 9 C px 39 -0.413204 4 C px
9 -0.380684 2 C px 86 -0.316385 8 C px
Vector 67 Occ=0.000000D+00 E= 7.108068D-02
MO Center= 4.2D-01, 6.3D-02, -6.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.594078 9 C s 211 -0.736687 19 N s
113 -0.686744 11 H s 115 -0.685410 12 H s
111 -0.673264 10 H s 58 0.557292 6 C pz
2 -0.537658 1 H s 49 -0.540191 5 H s
86 -0.514000 8 C px 11 0.504387 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.832211D-02
MO Center= 8.8D-01, -7.1D-02, -1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.521435 9 C s 111 -1.080672 10 H s
113 -0.747097 11 H s 115 -0.747656 12 H s
121 -0.653791 13 N s 166 -0.654235 16 N s
211 0.558648 19 N s 103 -0.539778 9 C pz
2 0.340991 1 H s 49 0.340911 5 H s
Vector 69 Occ=0.000000D+00 E= 1.103342D-01
MO Center= 1.1D+00, 3.5D-01, -1.8D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.235709 11 H s 115 -1.235014 12 H s
101 0.922202 9 C px 55 0.739184 6 C s
85 -0.738632 8 C s 103 0.570468 9 C pz
121 0.524674 13 N s 166 -0.524012 16 N s
2 0.401824 1 H s 49 -0.403219 5 H s
Vector 70 Occ=0.000000D+00 E= 1.225960D-01
MO Center= -6.9D-01, 5.6D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.350469 1 H s 49 1.350710 5 H s
39 1.172375 4 C px 26 1.163587 3 C pz
211 -1.034457 19 N s 11 -0.989761 2 C pz
73 0.860556 7 C pz 86 0.803005 8 C px
24 -0.718916 3 C px 100 0.711964 9 C s
Vector 71 Occ=0.000000D+00 E= 1.305702D-01
MO Center= 1.4D+00, -2.9D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.456502 10 H s 102 1.252180 9 C py
113 -0.877456 11 H s 115 -0.877476 12 H s
70 0.631635 7 C s 98 0.419232 9 C py
72 -0.403671 7 C py 23 0.268409 3 C s
8 -0.239365 2 C s 38 -0.240153 4 C s
Vector 72 Occ=0.000000D+00 E= 1.418466D-01
MO Center= -3.6D-01, 3.4D-02, 5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.219567 1 H s 49 -1.218254 5 H s
8 -1.124160 2 C s 38 1.123199 4 C s
121 -0.888363 13 N s 166 0.888902 16 N s
55 -0.846552 6 C s 85 0.844860 8 C s
39 -0.607337 4 C px 86 0.508755 8 C px
Vector 73 Occ=0.000000D+00 E= 1.604275D-01
MO Center= 5.5D-01, 6.4D-02, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.993253 7 C s 23 1.626003 3 C s
103 -1.014783 9 C pz 100 -1.000340 9 C s
55 -0.839033 6 C s 85 -0.839697 8 C s
73 -0.634188 7 C pz 121 0.634564 13 N s
166 0.632513 16 N s 41 -0.625334 4 C pz
Vector 74 Occ=0.000000D+00 E= 1.927317D-01
MO Center= 4.4D-01, 2.4D-02, -7.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.870398 13 N s 166 -0.871380 16 N s
24 0.859146 3 C px 41 0.827010 4 C pz
122 0.812762 13 N px 136 -0.692959 14 O s
181 0.693747 17 O s 86 0.685456 8 C px
58 0.650788 6 C pz 11 -0.646946 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.997924D-01
MO Center= -9.8D-01, 5.4D-02, 1.6D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.143902 9 C s 211 1.140621 19 N s
70 1.093539 7 C s 214 0.969953 19 N pz
26 0.883651 3 C pz 226 -0.847375 20 O s
241 -0.850111 21 O s 23 -0.813104 3 C s
9 -0.768418 2 C px 73 -0.763902 7 C pz
Vector 76 Occ=0.000000D+00 E= 2.090628D-01
MO Center= 3.2D-01, 1.6D-02, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.460911 9 C s 73 1.075321 7 C pz
86 0.950402 8 C px 58 -0.937895 6 C pz
8 0.891564 2 C s 38 0.888560 4 C s
122 0.794200 13 N px 71 -0.666054 7 C px
169 -0.661800 16 N pz 121 0.626357 13 N s
Vector 77 Occ=0.000000D+00 E= 2.131441D-01
MO Center= -3.2D-01, 9.8D-02, 5.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.258562 6 C s 85 -1.257409 8 C s
11 -1.118973 2 C pz 58 1.022351 6 C pz
86 0.928043 8 C px 39 -0.917208 4 C px
38 -0.876136 4 C s 8 0.871670 2 C s
212 -0.680438 19 N px 41 0.667537 4 C pz
Vector 78 Occ=0.000000D+00 E= 2.192119D-01
MO Center= 1.9D-01, -4.3D-02, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.726472 3 C s 73 1.486460 7 C pz
55 -1.060353 6 C s 85 -1.062556 8 C s
100 1.038256 9 C s 103 0.974354 9 C pz
71 -0.914940 7 C px 9 0.809843 2 C px
41 -0.753987 4 C pz 86 0.637435 8 C px
Vector 79 Occ=0.000000D+00 E= 2.531831D-01
MO Center= 1.3D-01, -7.8D-03, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.193605 6 C s 85 -2.192145 8 C s
71 1.219553 7 C px 24 0.901261 3 C px
41 0.882103 4 C pz 73 0.754776 7 C pz
9 0.735890 2 C px 8 -0.656297 2 C s
38 0.657021 4 C s 122 -0.631360 13 N px
Vector 80 Occ=0.000000D+00 E= 2.686028D-01
MO Center= 6.4D-02, 7.3D-03, -9.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.804324 3 C s 55 -1.066985 6 C s
85 -1.070838 8 C s 41 -1.001074 4 C pz
70 -0.932949 7 C s 9 0.820772 2 C px
56 0.806203 6 C px 88 -0.802994 8 C pz
136 0.694302 14 O s 181 0.693118 17 O s
Vector 81 Occ=0.000000D+00 E= 2.857017D-01
MO Center= 7.0D-02, -1.3D-02, -1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.841116 13 N pz 212 -0.835025 19 N px
168 -0.760560 16 N py 136 -0.754879 14 O s
181 0.755828 17 O s 151 0.739301 15 O s
196 -0.740091 18 O s 123 0.725916 13 N py
167 0.688511 16 N px 226 0.647219 20 O s
Vector 82 Occ=0.000000D+00 E= 3.561720D-01
MO Center= -9.8D-02, 8.4D-02, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.459570 4 C pz 24 3.294036 3 C px
9 3.226785 2 C px 88 -2.881265 8 C pz
71 -2.832871 7 C px 56 -2.695314 6 C px
26 2.039135 3 C pz 73 -1.753089 7 C pz
11 -1.280271 2 C pz 212 -1.154244 19 N px
Vector 83 Occ=0.000000D+00 E= 3.619286D-01
MO Center= 3.1D-01, 5.9D-02, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.710118 2 C s 38 3.708080 4 C s
23 -3.194940 3 C s 55 -3.059082 6 C s
85 -3.059061 8 C s 73 2.804496 7 C pz
86 2.806094 8 C px 39 2.778804 4 C px
58 -2.652932 6 C pz 26 2.548519 3 C pz
Vector 84 Occ=0.000000D+00 E= 3.745619D-01
MO Center= 3.3D-01, -3.7D-03, -5.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.640478 7 C s 56 -2.281238 6 C px
88 1.946849 8 C pz 73 1.841897 7 C pz
23 -1.355022 3 C s 86 1.247282 8 C px
71 -1.147879 7 C px 124 -0.968853 13 N pz
169 -0.963108 16 N pz 41 0.866975 4 C pz
Vector 85 Occ=0.000000D+00 E= 3.854244D-01
MO Center= -5.2D-01, -5.8D-03, 8.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.637024 2 C s 38 -2.638614 4 C s
88 -1.679944 8 C pz 58 1.594502 6 C pz
71 -1.577902 7 C px 24 -1.258843 3 C px
212 1.125113 19 N px 56 -1.073932 6 C px
73 -0.978166 7 C pz 86 0.934459 8 C px
Vector 86 Occ=0.000000D+00 E= 4.155288D-01
MO Center= 2.3D-02, -2.0D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.423367 7 C s 68 0.409143 7 C py
6 0.402278 2 C py 36 0.402448 4 C py
53 0.385113 6 C py 83 0.385728 8 C py
21 0.353241 3 C py 40 -0.307101 4 C py
10 -0.302454 2 C py 87 -0.289476 8 C py
Vector 87 Occ=0.000000D+00 E= 4.268206D-01
MO Center= -8.0D-05, 2.4D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.806466 7 C s 23 0.722496 3 C s
55 0.630959 6 C s 85 0.628912 8 C s
4 -0.475148 2 C s 34 -0.475428 4 C s
51 -0.474707 6 C s 81 -0.474178 8 C s
122 0.470147 13 N px 66 -0.439535 7 C s
Vector 88 Occ=0.000000D+00 E= 4.312768D-01
MO Center= 6.1D-01, -1.4D-01, -9.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.284955 6 C s 85 -1.287228 8 C s
86 -1.186379 8 C px 58 -1.138059 6 C pz
122 -1.032272 13 N px 169 -0.887500 16 N pz
167 -0.536486 16 N px 101 -0.511755 9 C px
71 0.471078 7 C px 56 -0.383303 6 C px
Vector 89 Occ=0.000000D+00 E= 4.366623D-01
MO Center= -8.0D-01, -2.0D-02, 1.3D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.830691 3 C pz 214 1.282600 19 N pz
24 -1.133985 3 C px 23 0.890024 3 C s
8 0.821663 2 C s 38 0.821706 4 C s
212 -0.793399 19 N px 55 -0.744049 6 C s
85 -0.742891 8 C s 39 0.620425 4 C px
Vector 90 Occ=0.000000D+00 E= 4.583509D-01
MO Center= 5.0D-01, 1.6D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.879698 9 C py 98 -0.425442 9 C py
21 0.382911 3 C py 68 -0.331213 7 C py
26 -0.318888 3 C pz 110 0.310646 10 H s
8 -0.303703 2 C s 38 -0.304018 4 C s
10 -0.301158 2 C py 36 0.297001 4 C py
Vector 91 Occ=0.000000D+00 E= 4.745222D-01
MO Center= 3.5D-01, -7.9D-02, -5.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.218346 2 C s 38 1.219009 4 C s
11 -1.033058 2 C pz 55 -1.033130 6 C s
85 -1.033584 8 C s 39 0.878783 4 C px
26 0.824749 3 C pz 86 0.790975 8 C px
58 -0.709376 6 C pz 70 0.703405 7 C s
Vector 92 Occ=0.000000D+00 E= 4.859558D-01
MO Center= -1.3D-01, -5.2D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.609872 4 C py 10 0.602497 2 C py
6 -0.535250 2 C py 36 0.532021 4 C py
88 -0.453565 8 C pz 168 -0.395570 16 N py
123 0.382625 13 N py 53 0.359338 6 C py
56 -0.358171 6 C px 83 -0.357403 8 C py
Vector 93 Occ=0.000000D+00 E= 5.034623D-01
MO Center= 2.6D-01, -9.0D-04, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.754744 6 C px 88 1.524094 8 C pz
71 1.217631 7 C px 9 -1.181645 2 C px
41 -1.094150 4 C pz 101 -0.977152 9 C px
24 -0.935675 3 C px 86 0.904679 8 C px
8 0.768540 2 C s 38 -0.767119 4 C s
Vector 94 Occ=0.000000D+00 E= 5.345255D-01
MO Center= -6.8D-02, -3.6D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.778917 9 C py 57 -0.557714 6 C py
87 -0.551680 8 C py 213 0.460179 19 N py
23 -0.448054 3 C s 21 -0.408963 3 C py
209 -0.401284 19 N py 98 -0.377428 9 C py
123 0.378785 13 N py 168 0.378715 16 N py
Vector 95 Occ=0.000000D+00 E= 5.425906D-01
MO Center= -2.1D-01, 2.4D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.722504 7 C px 88 1.220654 8 C pz
56 1.154592 6 C px 73 1.070478 7 C pz
24 -0.956079 3 C px 101 -0.891529 9 C px
9 -0.652549 2 C px 85 -0.649455 8 C s
55 0.620242 6 C s 41 -0.600893 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.445341D-01
MO Center= -1.6D-01, 1.4D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.224971 3 C s 70 -1.041039 7 C s
55 1.000684 6 C s 85 0.981326 8 C s
8 -0.697943 2 C s 38 -0.689249 4 C s
82 -0.487648 8 C px 39 -0.471602 4 C px
121 0.460427 13 N s 166 0.457765 16 N s
Vector 97 Occ=0.000000D+00 E= 5.632314D-01
MO Center= -7.3D-02, -8.1D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.844089 8 C pz 56 0.814268 6 C px
24 -0.732305 3 C px 41 -0.671312 4 C pz
10 0.624149 2 C py 40 -0.596258 4 C py
87 -0.592225 8 C py 9 -0.561382 2 C px
57 0.549357 6 C py 26 -0.454306 3 C pz
Vector 98 Occ=0.000000D+00 E= 5.683631D-01
MO Center= 1.3D-01, 6.1D-02, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.077755 16 N py 123 -1.036119 13 N py
25 1.007641 3 C py 70 0.819701 7 C s
10 -0.764806 2 C py 40 -0.756024 4 C py
124 -0.724194 13 N pz 151 -0.660698 15 O s
196 -0.661362 18 O s 167 0.644456 16 N px
Vector 99 Occ=0.000000D+00 E= 6.085801D-01
MO Center= 7.1D-01, -3.9D-01, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.304481 7 C px 101 -1.521603 9 C px
73 1.422246 7 C pz 56 1.370398 6 C px
88 1.190787 8 C pz 85 -1.132193 8 C s
55 1.126420 6 C s 103 -0.939174 9 C pz
9 -0.778222 2 C px 24 -0.772376 3 C px
Vector 100 Occ=0.000000D+00 E= 6.098400D-01
MO Center= 1.3D-01, 4.4D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.737099 3 C s 41 -1.235720 4 C pz
70 -1.237763 7 C s 9 1.206393 2 C px
56 1.101466 6 C px 122 -0.935346 13 N px
169 0.901331 16 N pz 88 -0.894611 8 C pz
214 0.703817 19 N pz 86 -0.688713 8 C px
Vector 101 Occ=0.000000D+00 E= 6.271414D-01
MO Center= 5.1D-01, 6.4D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.092529 7 C px 122 -1.041469 13 N px
58 -0.941953 6 C pz 24 0.924003 3 C px
167 -0.871424 16 N px 86 -0.771448 8 C px
55 0.740906 6 C s 85 -0.741504 8 C s
9 0.720748 2 C px 169 -0.713045 16 N pz
Vector 102 Occ=0.000000D+00 E= 6.335852D-01
MO Center= -1.2D-01, 6.7D-02, 1.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.231746 7 C s 88 1.076710 8 C pz
56 -1.053019 6 C px 55 0.884833 6 C s
85 0.886469 8 C s 102 0.888877 9 C py
38 -0.863891 4 C s 8 -0.857457 2 C s
11 0.813626 2 C pz 41 0.807468 4 C pz
Vector 103 Occ=0.000000D+00 E= 6.391521D-01
MO Center= -5.4D-01, -7.1D-02, 8.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.874346 19 N s 214 0.767143 19 N pz
70 0.715283 7 C s 103 -0.667181 9 C pz
39 0.641498 4 C px 23 -0.636704 3 C s
11 -0.613154 2 C pz 73 -0.534316 7 C pz
212 -0.482085 19 N px 19 0.423436 3 C s
Vector 104 Occ=0.000000D+00 E= 6.562303D-01
MO Center= 7.3D-01, -2.8D-02, -1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.585009 7 C pz 103 1.269404 9 C pz
71 -0.987326 7 C px 101 -0.790110 9 C px
55 -0.765094 6 C s 85 -0.764183 8 C s
88 0.727355 8 C pz 56 -0.701974 6 C px
211 0.573247 19 N s 66 0.534916 7 C s
Vector 105 Occ=0.000000D+00 E= 6.874892D-01
MO Center= -3.7D-01, -7.8D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.920398 2 C s 38 -1.912354 4 C s
24 -1.900265 3 C px 212 1.771055 19 N px
58 1.307362 6 C pz 39 -1.266282 4 C px
168 -1.259775 16 N py 124 1.253199 13 N pz
123 1.210551 13 N py 26 -1.171968 3 C pz
Vector 106 Occ=0.000000D+00 E= 6.928248D-01
MO Center= -2.5D-01, 2.7D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.925791 7 C s 56 -2.605439 6 C px
88 2.547794 8 C pz 23 -1.532933 3 C s
124 -1.506646 13 N pz 8 -1.439627 2 C s
38 -1.438931 4 C s 211 1.426779 19 N s
41 1.346018 4 C pz 167 1.198116 16 N px
Vector 107 Occ=0.000000D+00 E= 6.989203D-01
MO Center= -5.1D-01, 6.9D-02, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.279753 3 C px 212 -1.806649 19 N px
26 1.415491 3 C pz 9 1.229384 2 C px
214 -1.117193 19 N pz 38 1.075423 4 C s
8 -1.066048 2 C s 168 -1.064652 16 N py
41 1.049085 4 C pz 123 1.046707 13 N py
Vector 108 Occ=0.000000D+00 E= 7.055579D-01
MO Center= 1.0D-01, -3.8D-02, -1.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.526318 7 C py 25 -1.215863 3 C py
23 1.176802 3 C s 57 -1.118182 6 C py
87 -1.073022 8 C py 40 0.948255 4 C py
10 0.918395 2 C py 102 -0.852609 9 C py
41 -0.731477 4 C pz 55 -0.702397 6 C s
Vector 109 Occ=0.000000D+00 E= 7.135341D-01
MO Center= -3.6D-01, -1.1D-01, 5.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.879090 3 C py 213 -0.856618 19 N py
87 -0.713796 8 C py 23 -0.707459 3 C s
39 0.680683 4 C px 55 -0.676024 6 C s
85 -0.676621 8 C s 57 -0.670313 6 C py
70 0.658948 7 C s 72 0.652354 7 C py
Vector 110 Occ=0.000000D+00 E= 7.221672D-01
MO Center= 3.9D-01, 1.2D-01, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.900320 8 C pz 56 1.668418 6 C px
24 -1.258258 3 C px 41 -1.084490 4 C pz
124 -1.063217 13 N pz 58 -0.947260 6 C pz
11 0.904412 2 C pz 167 -0.847526 16 N px
26 -0.781191 3 C pz 9 -0.753301 2 C px
Vector 111 Occ=0.000000D+00 E= 7.252123D-01
MO Center= -5.9D-01, 4.7D-02, 9.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.452616 3 C s 39 -2.863736 4 C px
11 2.310541 2 C pz 86 -2.016980 8 C px
55 1.907115 6 C s 85 1.904887 8 C s
73 -1.835264 7 C pz 9 1.751264 2 C px
58 1.739196 6 C pz 26 -1.717320 3 C pz
Vector 112 Occ=0.000000D+00 E= 7.400917D-01
MO Center= 3.0D-01, 4.9D-02, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.589366 6 C s 85 -2.591286 8 C s
71 1.955689 7 C px 8 -1.666507 2 C s
38 1.667363 4 C s 88 1.342445 8 C pz
24 1.311952 3 C px 73 1.211425 7 C pz
11 -1.102725 2 C pz 2 1.070770 1 H s
Vector 113 Occ=0.000000D+00 E= 7.588425D-01
MO Center= -5.0D-01, 8.6D-02, 8.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.862396 6 C s 85 -1.857470 8 C s
9 1.717615 2 C px 166 -1.388775 16 N s
39 1.377917 4 C px 121 1.383973 13 N s
212 1.326571 19 N px 86 -1.302561 8 C px
41 1.225252 4 C pz 2 -1.202697 1 H s
Vector 114 Occ=0.000000D+00 E= 7.607477D-01
MO Center= 8.8D-01, -5.7D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.470409 6 C s 85 1.476764 8 C s
11 1.274937 2 C pz 39 -1.141383 4 C px
26 -1.082884 3 C pz 211 0.871469 19 N s
102 -0.784324 9 C py 70 -0.761658 7 C s
49 -0.751615 5 H s 2 -0.744365 1 H s
Vector 115 Occ=0.000000D+00 E= 7.840725D-01
MO Center= -6.9D-02, 2.9D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.571864 2 C pz 55 2.557333 6 C s
85 2.555377 8 C s 39 -2.486883 4 C px
26 -2.043990 3 C pz 211 1.571431 19 N s
2 -1.426742 1 H s 49 -1.427346 5 H s
8 -1.410367 2 C s 38 -1.410708 4 C s
Vector 116 Occ=0.000000D+00 E= 7.886526D-01
MO Center= 6.2D-01, -7.1D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.853010 13 N s 166 -0.850411 16 N s
11 0.628944 2 C pz 153 -0.609786 15 O py
198 0.606866 18 O py 183 -0.577318 17 O py
24 -0.571074 3 C px 39 0.564197 4 C px
2 -0.559127 1 H s 49 0.553334 5 H s
Vector 117 Occ=0.000000D+00 E= 8.108254D-01
MO Center= -3.3D-01, 2.9D-02, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.383401 3 C s 70 -1.904988 7 C s
73 -1.748536 7 C pz 86 -1.749890 8 C px
39 -1.712756 4 C px 56 1.616014 6 C px
9 1.383048 2 C px 26 -1.237606 3 C pz
211 1.237267 19 N s 11 1.226372 2 C pz
Vector 118 Occ=0.000000D+00 E= 8.237889D-01
MO Center= 8.6D-01, -5.9D-02, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.319850 7 C s 111 -1.187452 10 H s
88 0.883524 8 C pz 72 -0.820498 7 C py
57 0.727548 6 C py 87 0.705939 8 C py
110 0.683732 10 H s 168 -0.671434 16 N py
8 -0.661186 2 C s 38 -0.663277 4 C s
Vector 119 Occ=0.000000D+00 E= 8.487559D-01
MO Center= 7.7D-01, 1.6D-01, -1.2D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.008499 3 C px 55 1.898027 6 C s
85 -1.901078 8 C s 41 1.608495 4 C pz
9 1.474014 2 C px 26 1.243679 3 C pz
8 -1.202438 2 C s 38 1.201713 4 C s
113 0.803254 11 H s 115 -0.803578 12 H s
Vector 120 Occ=0.000000D+00 E= 8.595091D-01
MO Center= -5.1D-01, 3.7D-02, 8.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.065194 8 C pz 56 0.951964 6 C px
124 -0.810497 13 N pz 136 0.770576 14 O s
168 0.765100 16 N py 123 -0.758606 13 N py
181 -0.752007 17 O s 58 -0.746556 6 C pz
71 0.612631 7 C px 167 -0.614535 16 N px
Vector 121 Occ=0.000000D+00 E= 8.612138D-01
MO Center= 8.1D-02, -8.6D-02, -1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.911477 7 C s 100 -1.469335 9 C s
23 -1.428568 3 C s 88 1.275410 8 C pz
8 -1.039146 2 C s 38 -0.972409 4 C s
58 0.901970 6 C pz 56 -0.825215 6 C px
41 0.788148 4 C pz 55 0.707432 6 C s
Vector 122 Occ=0.000000D+00 E= 8.653892D-01
MO Center= 5.5D-01, -1.9D-01, -9.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.431448 3 C s 124 -1.044632 13 N pz
70 0.995634 7 C s 181 0.926288 17 O s
136 0.912840 14 O s 168 -0.910066 16 N py
167 0.865758 16 N px 123 -0.855686 13 N py
111 0.849474 10 H s 196 -0.835057 18 O s
Vector 123 Occ=0.000000D+00 E= 8.740415D-01
MO Center= -7.9D-02, 8.9D-02, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.910854 8 C pz 58 0.834431 6 C pz
71 -0.776521 7 C px 124 0.773298 13 N pz
167 0.761911 16 N px 115 0.712118 12 H s
113 -0.704573 11 H s 136 -0.676009 14 O s
181 0.667069 17 O s 168 -0.658869 16 N py
Vector 124 Occ=0.000000D+00 E= 8.834462D-01
MO Center= -7.5D-02, -2.7D-02, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.041519 8 C pz 8 1.954843 2 C s
38 -1.958585 4 C s 56 -1.791273 6 C px
71 -1.606197 7 C px 55 -1.027593 6 C s
85 1.022709 8 C s 11 -1.001270 2 C pz
73 -0.990210 7 C pz 121 -0.976229 13 N s
Vector 125 Occ=0.000000D+00 E= 8.925891D-01
MO Center= 9.6D-01, -1.2D-01, -1.6D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.222867 9 C s 23 0.905093 3 C s
70 0.838084 7 C s 113 -0.839863 11 H s
115 -0.841717 12 H s 9 0.769152 2 C px
136 0.689697 14 O s 181 0.689932 17 O s
41 -0.633239 4 C pz 167 0.632904 16 N px
Vector 126 Occ=0.000000D+00 E= 9.130468D-01
MO Center= -1.3D+00, 1.8D-01, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.882793 4 C pz 211 -1.627313 19 N s
23 -1.494778 3 C s 73 -1.449620 7 C pz
85 1.425680 8 C s 56 -1.387722 6 C px
241 1.129266 21 O s 71 -1.054570 7 C px
88 -1.003382 8 C pz 58 0.989803 6 C pz
Vector 127 Occ=0.000000D+00 E= 9.131954D-01
MO Center= -9.6D-02, 1.5D-01, 1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.937729 7 C px 88 2.797242 8 C pz
11 1.909211 2 C pz 56 1.846141 6 C px
58 -1.783615 6 C pz 9 -1.478787 2 C px
73 1.415380 7 C pz 55 1.365240 6 C s
24 -1.161613 3 C px 41 -1.117577 4 C pz
Vector 128 Occ=0.000000D+00 E= 9.210045D-01
MO Center= -1.5D+00, 1.1D-02, 2.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.154631 19 N py 243 -0.935074 21 O py
228 -0.924087 20 O py 55 0.721004 6 C s
85 0.722594 8 C s 11 0.606441 2 C pz
239 0.529657 21 O py 224 0.526967 20 O py
39 -0.486813 4 C px 8 -0.446436 2 C s
Vector 129 Occ=0.000000D+00 E= 9.623185D-01
MO Center= 3.9D-01, 2.6D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.502656 9 C s 39 1.128552 4 C px
11 -1.112693 2 C pz 124 0.867999 13 N pz
55 -0.843094 6 C s 85 -0.841097 8 C s
121 -0.792386 13 N s 166 -0.791296 16 N s
58 -0.733599 6 C pz 26 0.707944 3 C pz
Vector 130 Occ=0.000000D+00 E= 9.793639D-01
MO Center= -3.0D-01, 1.9D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.789427 7 C s 100 -1.873512 9 C s
26 1.359603 3 C pz 86 1.357713 8 C px
39 1.324763 4 C px 73 1.259135 7 C pz
85 -1.228447 8 C s 55 -1.215752 6 C s
11 -1.146135 2 C pz 166 -1.123229 16 N s
Vector 131 Occ=0.000000D+00 E= 9.896217D-01
MO Center= -1.9D-01, 3.7D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.986629 6 C s 85 -1.973561 8 C s
11 -1.599967 2 C pz 24 1.439955 3 C px
41 1.290304 4 C pz 39 -1.158613 4 C px
2 1.084661 1 H s 49 -1.088130 5 H s
8 -0.998062 2 C s 38 0.994065 4 C s
Vector 132 Occ=0.000000D+00 E= 9.927204D-01
MO Center= 3.9D-01, 1.5D-01, -6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.427136 9 C s 23 -1.089192 3 C s
73 1.092732 7 C pz 122 1.056027 13 N px
167 -0.923475 16 N px 214 -0.786438 19 N pz
169 -0.736042 16 N pz 226 0.703300 20 O s
241 0.702947 21 O s 113 -0.687478 11 H s
Vector 133 Occ=0.000000D+00 E= 9.977223D-01
MO Center= 6.1D-01, -3.3D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.916377 6 C s 85 -1.916118 8 C s
71 1.896487 7 C px 88 1.755006 8 C pz
58 -1.358116 6 C pz 56 1.279382 6 C px
73 1.168202 7 C pz 121 0.890970 13 N s
166 -0.889389 16 N s 124 -0.681252 13 N pz
Vector 134 Occ=0.000000D+00 E= 1.018451D+00
MO Center= 7.5D-02, -3.9D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.431803 8 C pz 56 2.280873 6 C px
38 2.050972 4 C s 8 -2.004615 2 C s
55 -1.513955 6 C s 85 1.509894 8 C s
41 -1.470409 4 C pz 9 -1.462713 2 C px
71 1.100379 7 C px 58 -1.030002 6 C pz
Vector 135 Occ=0.000000D+00 E= 1.020248D+00
MO Center= 6.8D-01, -2.5D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.336392 7 C s 88 1.798078 8 C pz
56 -1.778421 6 C px 100 1.530916 9 C s
73 1.290366 7 C pz 169 -1.166302 16 N pz
8 -1.089382 2 C s 38 -0.997386 4 C s
124 -0.939245 13 N pz 122 0.881331 13 N px
Vector 136 Occ=0.000000D+00 E= 1.036255D+00
MO Center= 5.9D-01, -5.0D-02, -9.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.238147 7 C px 73 1.368531 7 C pz
166 1.082662 16 N s 121 -1.075374 13 N s
55 0.962485 6 C s 85 -0.963072 8 C s
88 0.948318 8 C pz 56 0.933019 6 C px
101 -0.888271 9 C px 167 0.757373 16 N px
Vector 137 Occ=0.000000D+00 E= 1.044035D+00
MO Center= 5.3D-01, -8.3D-02, -8.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.633027 3 C s 73 -2.341671 7 C pz
86 -2.011413 8 C px 100 -1.697099 9 C s
58 1.679191 6 C pz 39 -1.476489 4 C px
71 1.456258 7 C px 9 1.355818 2 C px
8 -1.084456 2 C s 38 -1.086626 4 C s
Vector 138 Occ=0.000000D+00 E= 1.054543D+00
MO Center= 2.4D-01, -1.4D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.990753 13 N s 166 -1.984899 16 N s
8 1.912239 2 C s 38 -1.918042 4 C s
136 -1.301877 14 O s 181 1.301112 17 O s
88 -1.172147 8 C pz 56 -0.997952 6 C px
151 -0.984538 15 O s 196 0.984943 18 O s
Vector 139 Occ=0.000000D+00 E= 1.087838D+00
MO Center= 2.2D-01, -6.2D-03, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.021338 13 N s 166 3.029881 16 N s
58 2.138040 6 C pz 86 -1.938637 8 C px
38 -1.627087 4 C s 70 1.623607 7 C s
8 -1.612647 2 C s 122 -1.202941 13 N px
73 -1.076615 7 C pz 214 -1.075873 19 N pz
Vector 140 Occ=0.000000D+00 E= 1.090530D+00
MO Center= -1.3D-01, -5.9D-02, 2.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.320779 6 C pz 121 -1.265245 13 N s
71 -1.238214 7 C px 166 1.234641 16 N s
8 1.119965 2 C s 86 1.113922 8 C px
38 -1.103987 4 C s 88 -0.785660 8 C pz
73 -0.753277 7 C pz 151 0.746610 15 O s
Vector 141 Occ=0.000000D+00 E= 1.092852D+00
MO Center= 8.1D-02, 4.9D-02, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.274315 7 C s 8 -2.911278 2 C s
38 -2.912676 4 C s 56 -2.922149 6 C px
88 2.859399 8 C pz 23 1.363025 3 C s
41 1.355653 4 C pz 9 -1.269226 2 C px
100 -1.222305 9 C s 169 -1.046399 16 N pz
Vector 142 Occ=0.000000D+00 E= 1.153192D+00
MO Center= -4.1D-01, 1.0D-01, 6.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -4.826895 6 C px 88 -4.815616 8 C pz
41 4.441204 4 C pz 24 4.129019 3 C px
9 3.861308 2 C px 71 -3.536802 7 C px
26 2.556532 3 C pz 11 -2.226912 2 C pz
73 -2.183794 7 C pz 121 2.051272 13 N s
Vector 143 Occ=0.000000D+00 E= 1.162591D+00
MO Center= -2.4D-01, -9.0D-02, 3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.357518 3 C s 214 1.810582 19 N pz
166 1.644294 16 N s 55 -1.630587 6 C s
85 -1.612700 8 C s 121 1.608456 13 N s
73 1.272755 7 C pz 9 1.256789 2 C px
41 -1.168162 4 C pz 196 -1.170002 18 O s
Vector 144 Occ=0.000000D+00 E= 1.168962D+00
MO Center= 2.2D-01, -1.1D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.890555 8 C pz 71 3.726994 7 C px
58 -3.130236 6 C pz 56 2.805154 6 C px
9 -2.684452 2 C px 41 -2.635453 4 C pz
121 2.483643 13 N s 166 -2.458810 16 N s
73 2.317784 7 C pz 85 -2.139193 8 C s
Vector 145 Occ=0.000000D+00 E= 1.185309D+00
MO Center= -1.1D+00, -1.0D-03, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.280507 3 C s 55 -0.896743 6 C s
85 -0.860931 8 C s 211 -0.816778 19 N s
214 0.787988 19 N pz 219 -0.741913 19 N dyz
9 0.679477 2 C px 70 0.669349 7 C s
73 0.639652 7 C pz 31 0.631253 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.222267D+00
MO Center= 1.6D-01, 4.4D-02, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.107566 3 C s 70 2.076734 7 C s
121 -1.961607 13 N s 166 -1.967108 16 N s
73 1.949945 7 C pz 38 -1.873010 4 C s
8 -1.838986 2 C s 136 1.830241 14 O s
181 1.835544 17 O s 151 1.591115 15 O s
Vector 147 Occ=0.000000D+00 E= 1.257074D+00
MO Center= -5.8D-01, 5.8D-02, 9.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.093970 3 C px 8 -4.561387 2 C s
38 4.560353 4 C s 26 3.148408 3 C pz
41 1.812564 4 C pz 212 -1.647528 19 N px
9 1.514839 2 C px 11 -1.025779 2 C pz
136 1.018869 14 O s 214 -1.020893 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.285400D+00
MO Center= -2.6D-01, 3.1D-02, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.076667 6 C s 85 -3.082157 8 C s
8 2.530656 2 C s 38 -2.539195 4 C s
39 -2.485284 4 C px 86 1.996826 8 C px
11 -1.966278 2 C pz 56 1.767442 6 C px
9 -1.622108 2 C px 121 -1.521448 13 N s
Vector 149 Occ=0.000000D+00 E= 1.292143D+00
MO Center= -9.3D-01, -3.8D-02, 1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.063610 2 C s 38 -2.055698 4 C s
85 -1.594006 8 C s 55 1.580741 6 C s
86 1.551414 8 C px 39 -1.381248 4 C px
58 1.219801 6 C pz 24 -1.209725 3 C px
121 -1.061986 13 N s 11 -1.052827 2 C pz
Vector 150 Occ=0.000000D+00 E= 1.304730D+00
MO Center= 1.1D-01, 7.6D-03, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.081346 9 C s 211 -2.610802 19 N s
23 2.504991 3 C s 26 2.021124 3 C pz
73 1.961694 7 C pz 196 1.305085 18 O s
151 1.298100 15 O s 214 1.266036 19 N pz
24 -1.229025 3 C px 71 -1.223050 7 C px
Vector 151 Occ=0.000000D+00 E= 1.326214D+00
MO Center= 2.6D-01, 5.9D-02, -4.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.793734 19 N s 26 2.763931 3 C pz
24 -1.702405 3 C px 39 1.674334 4 C px
11 -1.441728 2 C pz 136 -0.913811 14 O s
181 -0.917057 17 O s 9 -0.865384 2 C px
88 0.731518 8 C pz 56 -0.632042 6 C px
Vector 152 Occ=0.000000D+00 E= 1.334500D+00
MO Center= 6.4D-01, -9.8D-02, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.300065 7 C s 100 1.758621 9 C s
55 -1.706508 6 C s 85 -1.701948 8 C s
136 -1.272136 14 O s 181 -1.274212 17 O s
121 1.228928 13 N s 166 1.226359 16 N s
88 1.021123 8 C pz 56 -0.875570 6 C px
Vector 153 Occ=0.000000D+00 E= 1.339604D+00
MO Center= 4.7D-01, 8.1D-02, -7.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.346085 2 C s 38 -2.348163 4 C s
24 -1.242498 3 C px 55 1.234495 6 C s
85 -1.235884 8 C s 151 -1.005993 15 O s
196 1.009714 18 O s 88 -0.992155 8 C pz
56 -0.922978 6 C px 121 0.909833 13 N s
Vector 154 Occ=0.000000D+00 E= 1.345385D+00
MO Center= -7.1D-01, 2.7D-02, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.606092 4 C dxy 13 0.549795 2 C dxy
28 -0.544615 3 C dxy 86 0.533788 8 C px
58 0.488720 6 C pz 216 0.438267 19 N dxy
136 -0.412381 14 O s 16 0.405866 2 C dyz
181 0.406542 17 O s 246 -0.370175 21 O dxy
Vector 155 Occ=0.000000D+00 E= 1.383582D+00
MO Center= -9.7D-02, 5.4D-02, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.048668 7 C s 26 -3.808387 3 C pz
211 3.648062 19 N s 56 -2.757789 6 C px
24 2.357614 3 C px 73 2.309376 7 C pz
88 2.148703 8 C pz 8 -1.960479 2 C s
38 -1.957466 4 C s 86 1.917060 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393250D+00
MO Center= 1.4D-01, 7.6D-03, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.975757 2 C s 38 -3.977485 4 C s
24 -3.127564 3 C px 136 1.996584 14 O s
181 -1.998198 17 O s 26 -1.937012 3 C pz
9 -1.604303 2 C px 41 -1.327545 4 C pz
58 1.299895 6 C pz 71 -1.272996 7 C px
Vector 157 Occ=0.000000D+00 E= 1.458010D+00
MO Center= -5.8D-01, 1.6D-02, 9.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.161140 3 C s 211 -2.993345 19 N s
226 2.914311 20 O s 241 2.911808 21 O s
100 -2.259106 9 C s 9 1.748713 2 C px
41 -1.629180 4 C pz 8 -1.501714 2 C s
38 -1.496052 4 C s 26 -1.438060 3 C pz
Vector 158 Occ=0.000000D+00 E= 1.460281D+00
MO Center= 5.0D-01, -2.0D-01, -8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.710588 8 C px 58 3.065146 6 C pz
151 -2.838399 15 O s 196 2.836053 18 O s
56 2.184867 6 C px 122 2.186169 13 N px
169 2.128613 16 N pz 39 -1.728397 4 C px
8 1.683030 2 C s 38 -1.687588 4 C s
Vector 159 Occ=0.000000D+00 E= 1.500609D+00
MO Center= 2.8D-01, 3.4D-02, -4.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.834917 8 C pz 136 -2.822557 14 O s
181 2.822320 17 O s 8 2.779536 2 C s
38 -2.785633 4 C s 58 2.649002 6 C pz
124 2.565959 13 N pz 167 2.290834 16 N px
151 2.025192 15 O s 196 -2.024299 18 O s
Vector 160 Occ=0.000000D+00 E= 1.524502D+00
MO Center= 6.6D-01, 7.2D-03, -1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.805051 9 C s 73 3.455521 7 C pz
70 -3.020384 7 C s 58 -2.652186 6 C pz
136 -2.584504 14 O s 181 -2.581636 17 O s
86 2.174287 8 C px 71 -2.148175 7 C px
167 -1.798357 16 N px 124 1.582157 13 N pz
Vector 161 Occ=0.000000D+00 E= 1.557655D+00
MO Center= 5.0D-01, -1.4D-01, -8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.911161 7 C s 56 -3.637230 6 C px
73 3.064499 7 C pz 88 2.950896 8 C pz
151 -2.580058 15 O s 196 -2.586296 18 O s
55 -2.242056 6 C s 85 -2.243412 8 C s
86 2.220160 8 C px 100 2.161523 9 C s
Vector 162 Occ=0.000000D+00 E= 1.571734D+00
MO Center= -1.4D-01, -7.9D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.054771 3 C s 211 -2.131462 19 N s
70 -1.959430 7 C s 100 1.793976 9 C s
226 1.506058 20 O s 241 1.512508 21 O s
38 -1.485666 4 C s 8 -1.472943 2 C s
26 -0.962888 3 C pz 9 0.948486 2 C px
Vector 163 Occ=0.000000D+00 E= 1.602303D+00
MO Center= -1.2D+00, 3.7D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 -0.831443 21 O dyz 8 0.775750 2 C s
231 0.716098 20 O dxy 25 -0.648601 3 C py
38 0.630593 4 C s 151 0.623853 15 O s
88 -0.613329 8 C pz 196 0.584984 18 O s
56 0.579778 6 C px 70 -0.559877 7 C s
Vector 164 Occ=0.000000D+00 E= 1.618887D+00
MO Center= -1.7D-01, 5.3D-02, 8.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.170281 20 O s 212 -2.108036 19 N px
241 -2.071838 21 O s 24 1.941978 3 C px
38 1.723895 4 C s 214 -1.357795 19 N pz
26 1.347310 3 C pz 8 -1.184973 2 C s
196 1.003586 18 O s 9 0.838554 2 C px
Vector 165 Occ=0.000000D+00 E= 1.619012D+00
MO Center= 3.4D-01, 8.0D-02, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.707265 2 C s 38 3.339164 4 C s
23 -3.116056 3 C s 85 -2.877658 8 C s
55 -2.818579 6 C s 151 2.107755 15 O s
39 1.966810 4 C px 58 -1.969382 6 C pz
196 1.950386 18 O s 11 -1.928392 2 C pz
Vector 166 Occ=0.000000D+00 E= 1.622732D+00
MO Center= -9.9D-01, -2.6D-02, 1.6D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.486137 3 C px 212 -4.821183 19 N px
38 4.792907 4 C s 8 -4.676094 2 C s
226 4.382942 20 O s 241 -4.369951 21 O s
26 3.420173 3 C pz 214 -2.993238 19 N pz
9 2.027045 2 C px 41 1.883224 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.634738D+00
MO Center= 1.1D-01, 3.2D-02, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.365203 6 C s 85 3.365579 8 C s
73 -2.841152 7 C pz 38 -2.458492 4 C s
8 -2.423671 2 C s 100 -2.240483 9 C s
23 2.213932 3 C s 86 -2.138200 8 C px
211 2.090877 19 N s 70 -1.930696 7 C s
Vector 168 Occ=0.000000D+00 E= 1.661782D+00
MO Center= -3.6D-01, -6.0D-02, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.660818 3 C px 38 1.891569 4 C s
8 -1.748327 2 C s 26 1.649421 3 C pz
41 1.240295 4 C pz 212 -1.226446 19 N px
226 1.045748 20 O s 9 1.039218 2 C px
241 -1.040855 21 O s 214 -0.785822 19 N pz
Vector 169 Occ=0.000000D+00 E= 1.663541D+00
MO Center= 1.9D-01, -3.2D-02, -3.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.903479 7 C pz 100 3.900267 9 C s
55 -3.780058 6 C s 85 -3.780150 8 C s
86 3.226022 8 C px 71 -3.044762 7 C px
58 -2.977024 6 C pz 8 2.727606 2 C s
38 2.616335 4 C s 23 -2.177289 3 C s
Vector 170 Occ=0.000000D+00 E= 1.679838D+00
MO Center= 9.3D-02, 4.8D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.674500 6 C px 88 1.515765 8 C pz
71 1.426123 7 C px 38 1.160972 4 C s
8 -1.137452 2 C s 136 1.114909 14 O s
181 -1.115052 17 O s 121 -1.096499 13 N s
166 1.095223 16 N s 169 1.053473 16 N pz
Vector 171 Occ=0.000000D+00 E= 1.693871D+00
MO Center= 3.5D-01, 3.3D-01, -5.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -3.801761 6 C s 85 -3.797466 8 C s
8 3.476759 2 C s 38 3.464082 4 C s
70 3.285992 7 C s 23 -2.831402 3 C s
39 2.273326 4 C px 11 -2.139798 2 C pz
26 1.930512 3 C pz 73 1.774732 7 C pz
Vector 172 Occ=0.000000D+00 E= 1.708758D+00
MO Center= -1.7D+00, 4.3D-02, 2.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.172599 21 O dyz 231 1.131023 20 O dxy
56 0.445847 6 C px 88 0.441217 8 C pz
234 -0.355741 20 O dyz 181 -0.324027 17 O s
136 0.319059 14 O s 71 0.310187 7 C px
8 -0.301866 2 C s 38 0.303291 4 C s
Vector 173 Occ=0.000000D+00 E= 1.727038D+00
MO Center= 5.9D-01, -1.0D-01, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.057383 3 C px 41 1.392232 4 C pz
26 1.275037 3 C pz 9 1.236156 2 C px
212 -1.212498 19 N px 226 1.074286 20 O s
241 -1.072520 21 O s 88 -0.849583 8 C pz
8 -0.783441 2 C s 38 0.783584 4 C s
Vector 174 Occ=0.000000D+00 E= 1.738189D+00
MO Center= 5.9D-01, -2.6D-01, -9.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.383001 7 C s 56 -2.005764 6 C px
88 1.837055 8 C pz 211 1.799468 19 N s
73 1.171886 7 C pz 26 -0.923384 3 C pz
55 -0.806910 6 C s 86 0.809753 8 C px
85 -0.804266 8 C s 41 0.763991 4 C pz
Vector 175 Occ=0.000000D+00 E= 1.755595D+00
MO Center= 3.6D-01, 5.2D-02, -5.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.336599 7 C px 226 -1.142248 20 O s
241 1.140739 21 O s 212 1.082672 19 N px
136 1.048057 14 O s 181 -1.046385 17 O s
58 -0.992042 6 C pz 86 -0.973650 8 C px
73 0.839589 7 C pz 85 -0.837071 8 C s
Vector 176 Occ=0.000000D+00 E= 1.766186D+00
MO Center= 7.4D-01, -3.2D-01, -1.2D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.417361 9 C s 73 2.541467 7 C pz
71 -1.567376 7 C px 23 1.166623 3 C s
26 -1.075115 3 C pz 86 1.011344 8 C px
151 -0.926427 15 O s 196 -0.927577 18 O s
103 0.919508 9 C pz 58 -0.800770 6 C pz
Vector 177 Occ=0.000000D+00 E= 1.778891D+00
MO Center= -4.2D-01, 1.1D-01, 6.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.009655 2 C s 38 -3.006443 4 C s
24 -1.839787 3 C px 58 1.600439 6 C pz
86 1.521481 8 C px 55 1.448029 6 C s
85 -1.446454 8 C s 39 -1.160530 4 C px
26 -1.134043 3 C pz 9 -0.888497 2 C px
Vector 178 Occ=0.000000D+00 E= 1.809794D+00
MO Center= -1.1D-01, 1.7D-02, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.367952 2 C s 38 7.358916 4 C s
55 -7.303106 6 C s 85 -7.319800 8 C s
23 -6.734122 3 C s 26 5.228748 3 C pz
39 5.198155 4 C px 70 4.860519 7 C s
73 4.782283 7 C pz 11 -4.685348 2 C pz
Vector 179 Occ=0.000000D+00 E= 1.812610D+00
MO Center= 1.3D-01, 6.6D-02, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.449314 7 C px 55 1.191559 6 C s
85 -1.010240 8 C s 58 -0.880205 6 C pz
86 -0.825976 8 C px 73 0.820053 7 C pz
121 0.779619 13 N s 166 -0.762992 16 N s
241 -0.741112 21 O s 226 0.731009 20 O s
Vector 180 Occ=0.000000D+00 E= 1.818841D+00
MO Center= -8.5D-01, -8.0D-03, 1.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.612197 4 C s 8 5.574257 2 C s
55 -5.051908 6 C s 85 -5.073516 8 C s
23 -4.919376 3 C s 39 3.749269 4 C px
26 3.694078 3 C pz 70 3.649251 7 C s
11 -3.445423 2 C pz 73 2.971678 7 C pz
Vector 181 Occ=0.000000D+00 E= 1.845216D+00
MO Center= 6.1D-01, -1.8D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 4.262986 7 C px 88 3.946729 8 C pz
58 -3.770265 6 C pz 73 2.638251 7 C pz
56 2.527087 6 C px 8 -2.368360 2 C s
38 2.366909 4 C s 86 -2.244635 8 C px
121 1.674562 13 N s 166 -1.664677 16 N s
Vector 182 Occ=0.000000D+00 E= 1.849957D+00
MO Center= -1.5D+00, 3.6D-02, 2.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.514550 19 N s 23 -1.735685 3 C s
73 1.491496 7 C pz 55 -1.419682 6 C s
85 -1.406041 8 C s 86 1.181014 8 C px
226 -1.166243 20 O s 241 -1.169213 21 O s
26 -1.124918 3 C pz 100 1.071056 9 C s
Vector 183 Occ=0.000000D+00 E= 1.855998D+00
MO Center= 2.7D-01, 2.0D-02, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.013297 2 C s 38 4.003919 4 C s
55 -3.833828 6 C s 85 -3.829076 8 C s
23 -3.764157 3 C s 70 3.174185 7 C s
58 -2.535107 6 C pz 73 2.526290 7 C pz
86 2.518972 8 C px 39 2.452222 4 C px
Vector 184 Occ=0.000000D+00 E= 1.866552D+00
MO Center= 4.1D-01, 8.4D-02, -6.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.219811 7 C s 73 3.046845 7 C pz
86 2.949342 8 C px 121 -2.757871 13 N s
166 -2.759389 16 N s 58 -2.230881 6 C pz
56 -2.163543 6 C px 23 -1.874929 3 C s
71 -1.873126 7 C px 55 -1.745998 6 C s
Vector 185 Occ=0.000000D+00 E= 1.870448D+00
MO Center= 6.2D-01, -9.6D-03, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.772114 13 N s 166 -2.775687 16 N s
86 -1.905773 8 C px 56 -1.864145 6 C px
58 -1.206352 6 C pz 88 -1.128643 8 C pz
9 1.060578 2 C px 71 -0.945393 7 C px
39 0.886243 4 C px 136 -0.868683 14 O s
Vector 186 Occ=0.000000D+00 E= 1.914778D+00
MO Center= -1.1D-01, 3.3D-02, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.001861 6 C px 88 0.929808 8 C pz
9 -0.695643 2 C px 71 0.696253 7 C px
86 0.694542 8 C px 169 0.617486 16 N pz
122 0.579793 13 N px 85 -0.510058 8 C s
39 -0.497786 4 C px 73 0.490655 7 C pz
Vector 187 Occ=0.000000D+00 E= 1.915603D+00
MO Center= 4.1D-01, -2.3D-02, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.642919 7 C s 56 -1.733529 6 C px
211 1.527358 19 N s 86 1.396167 8 C px
88 1.150580 8 C pz 26 -1.127342 3 C pz
73 1.125162 7 C pz 122 0.938453 13 N px
169 -0.907362 16 N pz 100 0.826331 9 C s
Vector 188 Occ=0.000000D+00 E= 1.950330D+00
MO Center= 2.9D-01, 1.8D-01, -4.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.482101 7 C s 73 4.034888 7 C pz
56 -3.410144 6 C px 86 3.327742 8 C px
71 -2.507146 7 C px 100 2.427985 9 C s
23 -2.380986 3 C s 88 2.182008 8 C pz
55 -2.125683 6 C s 85 -2.125090 8 C s
Vector 189 Occ=0.000000D+00 E= 1.970768D+00
MO Center= 5.5D-01, -1.5D-01, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.079587 4 C s 8 2.067314 2 C s
167 1.794355 16 N px 86 1.642018 8 C px
181 1.644932 17 O s 122 1.631855 13 N px
136 -1.632723 14 O s 24 -1.543434 3 C px
58 1.544629 6 C pz 124 1.237649 13 N pz
Vector 190 Occ=0.000000D+00 E= 1.976013D+00
MO Center= -3.2D-01, -1.5D-02, 5.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.455914 7 C s 23 -1.758934 3 C s
214 -1.521018 19 N pz 88 1.438490 8 C pz
167 1.334067 16 N px 136 1.180971 14 O s
181 1.163436 17 O s 56 -1.136966 6 C px
124 -1.096502 13 N pz 8 -1.015341 2 C s
Vector 191 Occ=0.000000D+00 E= 1.999542D+00
MO Center= 4.9D-02, 5.3D-02, -1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.042841 18 O s 151 2.009942 15 O s
169 -1.727567 16 N pz 212 -1.552166 19 N px
124 1.462207 13 N pz 168 -1.369459 16 N py
123 1.353725 13 N py 241 -1.324054 21 O s
226 1.310150 20 O s 122 -1.118866 13 N px
Vector 192 Occ=0.000000D+00 E= 2.004570D+00
MO Center= -8.6D-02, -5.3D-02, 1.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.419484 3 C s 124 -2.057630 13 N pz
136 2.022332 14 O s 8 -2.000489 2 C s
38 -1.996743 4 C s 181 1.996801 17 O s
167 1.887248 16 N px 168 -1.605461 16 N py
123 -1.521796 13 N py 151 -1.504363 15 O s
Vector 193 Occ=0.000000D+00 E= 2.034601D+00
MO Center= 2.3D-01, 9.0D-03, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.827534 8 C dxy 168 0.828423 16 N py
123 -0.809636 13 N py 63 0.797569 6 C dyz
181 -0.685446 17 O s 136 0.681671 14 O s
55 0.638372 6 C s 85 -0.639000 8 C s
212 0.635393 19 N px 16 -0.556359 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.052593D+00
MO Center= -9.9D-01, 3.0D-02, 1.6D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -5.093757 19 N px 24 4.954133 3 C px
8 -4.101124 2 C s 38 4.089832 4 C s
226 3.946671 20 O s 241 -3.943740 21 O s
214 -3.150327 19 N pz 26 3.064636 3 C pz
9 2.367642 2 C px 41 2.021526 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.064385D+00
MO Center= 9.6D-02, -3.1D-02, -1.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.219155 6 C s 73 2.197798 7 C pz
85 -2.206275 8 C s 58 -2.102446 6 C pz
38 2.083243 4 C s 8 2.049221 2 C s
100 2.036757 9 C s 86 1.895905 8 C px
71 -1.369296 7 C px 23 -1.360479 3 C s
Vector 196 Occ=0.000000D+00 E= 2.080497D+00
MO Center= -5.9D-01, 1.7D-02, 9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.051768 3 C pz 85 0.908859 8 C s
55 0.892204 6 C s 214 0.863538 19 N pz
211 -0.815734 19 N s 58 0.796661 6 C pz
31 0.771972 3 C dyz 8 -0.755635 2 C s
38 -0.719474 4 C s 70 0.706291 7 C s
Vector 197 Occ=0.000000D+00 E= 2.097611D+00
MO Center= 2.8D-01, -8.8D-03, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.767616 2 C s 38 -2.779595 4 C s
212 2.186918 19 N px 71 -1.981326 7 C px
24 -1.957647 3 C px 56 -1.897120 6 C px
88 -1.852076 8 C pz 226 -1.583886 20 O s
241 1.584056 21 O s 214 1.355303 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.117523D+00
MO Center= 2.6D-01, -2.6D-02, -4.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.154394 7 C pz 70 3.074724 7 C s
100 2.279262 9 C s 55 -2.208759 6 C s
85 -2.199772 8 C s 86 2.108985 8 C px
71 -1.961989 7 C px 121 -1.931214 13 N s
166 -1.929632 16 N s 56 -1.810071 6 C px
Vector 199 Occ=0.000000D+00 E= 2.142947D+00
MO Center= 2.2D-01, -1.3D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.673606 7 C s 16 -0.558846 2 C dyz
63 -0.558880 6 C dyz 85 -0.530468 8 C s
100 -0.531390 9 C s 43 0.520216 4 C dxy
55 -0.519309 6 C s 38 0.516325 4 C s
90 0.513019 8 C dxy 107 -0.495890 9 C dyy
Vector 200 Occ=0.000000D+00 E= 2.158276D+00
MO Center= 1.1D-01, 6.2D-02, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.702731 7 C px 88 2.216226 8 C pz
55 1.905389 6 C s 85 -1.911686 8 C s
56 1.790302 6 C px 8 -1.762815 2 C s
38 1.767363 4 C s 73 1.677693 7 C pz
58 -1.369459 6 C pz 28 0.855548 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.192260D+00
MO Center= 5.6D-01, -1.8D-02, -9.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.488166 7 C s 55 -2.061787 6 C s
85 -2.060705 8 C s 73 1.643116 7 C pz
56 -1.178887 6 C px 23 -1.149236 3 C s
100 1.132318 9 C s 71 -1.020051 7 C px
88 0.937747 8 C pz 86 0.772909 8 C px
Vector 202 Occ=0.000000D+00 E= 2.249047D+00
MO Center= 7.7D-01, -4.0D-03, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.924007 19 N s 108 0.813028 9 C dyz
100 0.674077 9 C s 70 -0.654098 7 C s
78 0.656187 7 C dyz 73 0.547719 7 C pz
26 -0.544554 3 C pz 169 0.476722 16 N pz
106 -0.443254 9 C dxz 105 -0.436918 9 C dxy
Vector 203 Occ=0.000000D+00 E= 2.255688D+00
MO Center= 1.7D-01, 3.4D-02, -2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.609121 13 N s 166 -2.609553 16 N s
86 -2.119137 8 C px 56 -1.903722 6 C px
58 -1.419642 6 C pz 88 -1.068812 8 C pz
71 -0.890542 7 C px 8 -0.817457 2 C s
38 0.815036 4 C s 169 -0.791766 16 N pz
Vector 204 Occ=0.000000D+00 E= 2.290888D+00
MO Center= 7.8D-01, 6.8D-02, -1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.839192 7 C px 88 3.629190 8 C pz
8 -3.317432 2 C s 38 3.290027 4 C s
58 -2.721597 6 C pz 56 2.690922 6 C px
73 2.369595 7 C pz 55 2.353878 6 C s
85 -2.335066 8 C s 121 1.534517 13 N s
Vector 205 Occ=0.000000D+00 E= 2.315065D+00
MO Center= -5.8D-01, 1.7D-02, 9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.541038 2 C s 38 5.561150 4 C s
211 -4.668421 19 N s 26 4.415604 3 C pz
85 -3.267261 8 C s 39 3.245690 4 C px
55 -3.258180 6 C s 11 -3.189995 2 C pz
23 -2.870892 3 C s 24 -2.723600 3 C px
Vector 206 Occ=0.000000D+00 E= 2.344506D+00
MO Center= 4.9D-01, -6.9D-02, -8.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.768170 6 C px 71 1.583115 7 C px
88 1.383083 8 C pz 166 1.314704 16 N s
121 -1.306395 13 N s 86 1.168602 8 C px
9 -1.108945 2 C px 41 -1.044177 4 C pz
73 0.979052 7 C pz 24 -0.853425 3 C px
Vector 207 Occ=0.000000D+00 E= 2.349110D+00
MO Center= 1.9D-01, 6.4D-02, -2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.792149 7 C s 26 1.364428 3 C pz
211 -1.366672 19 N s 23 -1.333546 3 C s
9 -1.119706 2 C px 24 -0.853632 3 C px
39 0.830368 4 C px 41 0.818425 4 C pz
56 -0.732671 6 C px 44 0.686629 4 C dxz
Vector 208 Occ=0.000000D+00 E= 2.394631D+00
MO Center= -1.3D+00, 3.1D-02, 2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.154041 19 N dyz 70 1.116922 7 C s
246 0.831001 21 O dxy 231 -0.770828 20 O dxy
31 -0.760431 3 C dyz 216 0.720182 19 N dxy
56 -0.584021 6 C px 234 -0.540149 20 O dyz
88 0.478648 8 C pz 28 0.470759 3 C dxy
Vector 209 Occ=0.000000D+00 E= 2.410142D+00
MO Center= 4.4D-01, 2.6D-03, -7.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.969285 13 N s 166 2.961660 16 N s
211 -2.576235 19 N s 26 2.278471 3 C pz
70 -2.159863 7 C s 86 -2.152751 8 C px
58 1.620409 6 C pz 56 1.564676 6 C px
122 -1.484716 13 N px 24 -1.411502 3 C px
Vector 210 Occ=0.000000D+00 E= 2.433821D+00
MO Center= -3.5D-01, 3.8D-02, 5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.295235 2 C s 38 -2.282859 4 C s
24 -2.162145 3 C px 121 1.678726 13 N s
166 -1.684186 16 N s 26 -1.339188 3 C pz
86 -1.282603 8 C px 122 -1.169239 13 N px
56 -1.109298 6 C px 169 -1.079901 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.492264D+00
MO Center= -3.3D-01, 2.5D-02, 5.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.081857 13 N s 166 -1.080840 16 N s
86 -0.982047 8 C px 58 -0.975910 6 C pz
24 -0.927318 3 C px 41 -0.914675 4 C pz
11 0.779863 2 C pz 85 0.778847 8 C s
55 -0.774064 6 C s 93 -0.663909 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.523024D+00
MO Center= 1.4D-01, 4.4D-03, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -3.140281 4 C s 8 3.101502 2 C s
85 -2.938408 8 C s 55 2.903314 6 C s
56 -1.195330 6 C px 88 -1.185026 8 C pz
121 1.178603 13 N s 166 -1.179599 16 N s
24 -1.132387 3 C px 11 -1.119845 2 C pz
Vector 213 Occ=0.000000D+00 E= 2.528430D+00
MO Center= 3.0D-01, 4.4D-02, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.529440 7 C s 56 -2.498706 6 C px
88 2.334455 8 C pz 73 1.946290 7 C pz
55 -1.710295 6 C s 85 -1.645263 8 C s
8 -1.329012 2 C s 38 -1.258633 4 C s
71 -1.203978 7 C px 86 0.982145 8 C px
Vector 214 Occ=0.000000D+00 E= 2.543950D+00
MO Center= 4.8D-01, -1.1D-01, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.738107 7 C s 55 -1.328732 6 C s
85 -1.330387 8 C s 86 1.185168 8 C px
56 -0.991649 6 C px 73 0.988090 7 C pz
23 -0.971004 3 C s 58 -0.822795 6 C pz
214 -0.653972 19 N pz 202 0.643074 18 O dxz
Vector 215 Occ=0.000000D+00 E= 2.569414D+00
MO Center= 4.6D-01, -2.0D-02, -7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.646563 3 C px 8 1.518999 2 C s
38 -1.519676 4 C s 9 -1.170329 2 C px
86 1.116034 8 C px 41 -1.071983 4 C pz
26 -1.018356 3 C pz 122 0.938154 13 N px
121 -0.916249 13 N s 166 0.915845 16 N s
Vector 216 Occ=0.000000D+00 E= 2.576451D+00
MO Center= 3.3D-01, -2.5D-02, -5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.521731 3 C px 41 1.436825 4 C pz
88 -1.394072 8 C pz 71 -1.378306 7 C px
9 1.308572 2 C px 56 -1.140472 6 C px
26 0.939389 3 C pz 126 -0.895618 13 N dxy
73 -0.852940 7 C pz 58 0.836919 6 C pz
Vector 217 Occ=0.000000D+00 E= 2.604106D+00
MO Center= -1.2D+00, 3.0D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.333410 19 N dxy 246 1.027019 21 O dxy
234 0.961931 20 O dyz 219 0.826096 19 N dyz
8 -0.767622 2 C s 38 0.719232 4 C s
28 -0.639438 3 C dxy 46 -0.565456 4 C dyz
13 -0.525223 2 C dxy 55 -0.495739 6 C s
Vector 218 Occ=0.000000D+00 E= 2.612074D+00
MO Center= -6.5D-01, 2.2D-02, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.190856 3 C s 214 1.997587 19 N pz
41 -1.382004 4 C pz 211 -1.326991 19 N s
9 1.263751 2 C px 212 -1.239591 19 N px
26 1.230556 3 C pz 56 0.946279 6 C px
241 -0.937974 21 O s 226 -0.931363 20 O s
Vector 219 Occ=0.000000D+00 E= 2.634979D+00
MO Center= 1.5D-01, -6.8D-02, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.862813 7 C s 23 3.202205 3 C s
8 -2.746185 2 C s 38 -2.757331 4 C s
56 -2.213638 6 C px 88 2.074204 8 C pz
73 1.982021 7 C pz 26 -1.710496 3 C pz
55 -1.503083 6 C s 85 -1.510224 8 C s
Vector 220 Occ=0.000000D+00 E= 2.700604D+00
MO Center= 1.1D-01, 1.8D-01, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.651629 2 C s 38 -5.645383 4 C s
24 -3.392800 3 C px 55 2.768267 6 C s
85 -2.773535 8 C s 58 2.188696 6 C pz
26 -2.096688 3 C pz 86 2.062376 8 C px
39 -2.001730 4 C px 9 -1.673810 2 C px
Vector 221 Occ=0.000000D+00 E= 2.729208D+00
MO Center= 2.8D-01, 4.8D-02, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.541283 6 C s 85 3.539668 8 C s
70 -3.140968 7 C s 23 2.827272 3 C s
121 2.743352 13 N s 166 2.736915 16 N s
8 -2.543107 2 C s 38 -2.544546 4 C s
136 -2.043899 14 O s 181 -2.039865 17 O s
Vector 222 Occ=0.000000D+00 E= 2.746944D+00
MO Center= 7.6D-01, -3.7D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.161734 13 N s 166 -3.168013 16 N s
151 -2.521956 15 O s 196 2.524159 18 O s
8 -2.381203 2 C s 38 2.380014 4 C s
24 1.604375 3 C px 55 -1.147526 6 C s
85 1.146536 8 C s 86 -1.044686 8 C px
Vector 223 Occ=0.000000D+00 E= 2.759067D+00
MO Center= -4.0D-01, 1.8D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.302769 6 C s 85 4.305101 8 C s
211 3.890430 19 N s 8 -3.586242 2 C s
38 -3.583130 4 C s 70 -3.193222 7 C s
23 2.771559 3 C s 39 -2.333741 4 C px
11 2.303913 2 C pz 26 -2.222457 3 C pz
Vector 224 Occ=0.000000D+00 E= 2.783138D+00
MO Center= 7.1D-01, -2.8D-01, -1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.544425 15 O s 196 2.545770 18 O s
8 -2.128035 2 C s 38 -2.119464 4 C s
136 -1.646564 14 O s 181 -1.646840 17 O s
124 1.529984 13 N pz 168 1.529221 16 N py
123 1.477574 13 N py 23 1.283430 3 C s
Vector 225 Occ=0.000000D+00 E= 2.791502D+00
MO Center= -1.8D+00, 3.3D-02, 2.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -3.656602 20 O s 212 3.631779 19 N px
241 3.642532 21 O s 214 2.246235 19 N pz
242 1.960758 21 O px 229 1.815613 20 O pz
24 -1.299563 3 C px 232 -1.103962 20 O dxz
245 1.062215 21 O dxx 222 0.936901 20 O s
Vector 226 Occ=0.000000D+00 E= 2.798713D+00
MO Center= 4.4D-01, 1.3D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.505428 4 C s 8 2.482869 2 C s
136 2.383371 14 O s 181 -2.382785 17 O s
151 -1.762914 15 O s 196 1.766021 18 O s
124 -1.542174 13 N pz 168 1.547068 16 N py
123 -1.491652 13 N py 58 1.378379 6 C pz
Vector 227 Occ=0.000000D+00 E= 2.818788D+00
MO Center= -6.3D-01, 1.8D-02, 1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 7.721070 3 C s 70 -6.262073 7 C s
55 5.830170 6 C s 85 5.830346 8 C s
8 -4.988259 2 C s 38 -4.986522 4 C s
211 -4.558048 19 N s 73 -2.992315 7 C pz
86 -2.722498 8 C px 39 -2.640263 4 C px
Vector 228 Occ=0.000000D+00 E= 2.897783D+00
MO Center= 2.6D-01, 8.9D-02, -4.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.175816 3 C s 8 -2.815741 2 C s
38 -2.810818 4 C s 55 1.749951 6 C s
85 1.750639 8 C s 58 1.390823 6 C pz
39 -1.350219 4 C px 11 1.265849 2 C pz
86 -1.153553 8 C px 211 -1.117026 19 N s
Vector 229 Occ=0.000000D+00 E= 2.920875D+00
MO Center= 4.3D-01, -9.5D-02, -4.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.667915 4 C s 55 -0.973810 6 C s
129 -0.862156 13 N dyz 172 -0.816293 16 N dxz
8 -0.801842 2 C s 88 0.802470 8 C pz
171 -0.752276 16 N dxy 125 0.727012 13 N dxx
26 0.660690 3 C pz 56 0.602794 6 C px
Vector 230 Occ=0.000000D+00 E= 2.921263D+00
MO Center= -8.8D-01, 4.3D-03, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 6.191937 8 C s 55 6.114291 6 C s
70 -5.654179 7 C s 8 -5.371717 2 C s
38 -5.170768 4 C s 23 4.661699 3 C s
39 -3.366038 4 C px 73 -3.181547 7 C pz
11 3.117636 2 C pz 86 -2.923699 8 C px
Vector 231 Occ=0.000000D+00 E= 3.024970D+00
MO Center= -9.9D-02, 6.7D-02, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.595770 2 C s 38 -1.584190 4 C s
71 -1.435848 7 C px 88 -1.430245 8 C pz
56 -1.080904 6 C px 58 1.055237 6 C pz
73 -0.880461 7 C pz 91 0.796986 8 C dxz
172 -0.781441 16 N dxz 127 0.605619 13 N dxz
Vector 232 Occ=0.000000D+00 E= 3.032760D+00
MO Center= -2.4D-01, -5.3D-02, 3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.176882 7 C s 23 3.132837 3 C s
55 1.532918 6 C s 85 1.535824 8 C s
56 1.313665 6 C px 73 -1.232024 7 C pz
38 -1.160857 4 C s 217 -1.161709 19 N dxz
8 -1.143121 2 C s 86 -1.104449 8 C px
Vector 233 Occ=0.000000D+00 E= 3.096145D+00
MO Center= -3.0D-01, 1.6D-03, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.294871 3 C px 41 1.276068 4 C pz
9 1.206041 2 C px 88 -1.148274 8 C pz
44 1.077580 4 C dxz 56 -1.071544 6 C px
91 1.048378 8 C dxz 71 -1.019577 7 C px
26 0.798103 3 C pz 27 0.659370 3 C dxx
Vector 234 Occ=0.000000D+00 E= 3.315259D+00
MO Center= -1.3D-01, 1.0D-02, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.938345 2 C s 38 2.938020 4 C s
23 -2.777542 3 C s 55 -2.777583 6 C s
85 -2.777751 8 C s 70 2.155447 7 C s
39 1.676184 4 C px 73 1.674269 7 C pz
86 1.632862 8 C px 11 -1.505694 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.574006D+00
MO Center= -5.1D-01, 1.2D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.921967 20 O s 241 2.918601 21 O s
136 2.741855 14 O s 181 2.730578 17 O s
55 -1.534541 6 C s 85 -1.537891 8 C s
151 1.521000 15 O s 196 1.512343 18 O s
211 -1.392756 19 N s 214 -1.320711 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.609111D+00
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -3.126440 17 O s 136 3.108340 14 O s
151 3.031215 15 O s 196 -3.042988 18 O s
121 -1.754224 13 N s 166 1.761188 16 N s
122 -1.534143 13 N px 169 -1.278511 16 N pz
58 -1.103549 6 C pz 86 -1.037810 8 C px
Vector 237 Occ=0.000000D+00 E= 3.644606D+00
MO Center= -2.0D-01, 3.6D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.905664 20 O s 241 2.917067 21 O s
136 -2.402796 14 O s 181 -2.394760 17 O s
211 -2.091911 19 N s 151 -2.053204 15 O s
196 -2.039783 18 O s 121 1.945737 13 N s
166 1.939383 16 N s 214 -1.037829 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.735311D+00
MO Center= 3.1D-01, -2.6D-02, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 4.705056 17 O s 196 -4.622336 18 O s
136 -4.050758 14 O s 151 3.949478 15 O s
168 -2.134314 16 N py 124 2.117409 13 N pz
167 2.079121 16 N px 123 1.750137 13 N py
182 1.246615 17 O px 169 -1.224469 16 N pz
Vector 239 Occ=0.000000D+00 E= 3.736021D+00
MO Center= 4.9D-01, -1.3D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -3.349338 15 O s 136 3.286445 14 O s
211 3.072131 19 N s 196 -2.314931 18 O s
181 2.221448 17 O s 241 -2.179799 21 O s
226 -2.024891 20 O s 124 -1.894829 13 N pz
123 -1.405831 13 N py 166 1.337344 16 N s
Vector 240 Occ=0.000000D+00 E= 3.745226D+00
MO Center= 4.7D-02, -5.1D-02, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.375717 15 O s 196 3.389582 18 O s
211 3.203614 19 N s 181 -2.857952 17 O s
136 -2.836240 14 O s 124 1.508556 13 N pz
8 -1.449740 2 C s 38 -1.448776 4 C s
168 1.414920 16 N py 123 1.391248 13 N py
Vector 241 Occ=0.000000D+00 E= 3.814698D+00
MO Center= 1.1D-01, -1.2D-02, -1.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.301839 20 O s 241 -3.295232 21 O s
121 2.866314 13 N s 166 -2.867772 16 N s
86 -2.482327 8 C px 212 -2.352128 19 N px
56 -1.877130 6 C px 58 -1.845270 6 C pz
122 -1.724944 13 N px 24 1.658273 3 C px
Vector 242 Occ=0.000000D+00 E= 3.865663D+00
MO Center= -7.1D-01, -1.0D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.696442 19 N s 26 -3.059158 3 C pz
86 2.081858 8 C px 214 -2.022980 19 N pz
121 -1.938418 13 N s 166 -1.930832 16 N s
24 1.896890 3 C px 73 1.759281 7 C pz
70 1.696771 7 C s 56 -1.596017 6 C px
Vector 243 Occ=0.000000D+00 E= 3.914216D+00
MO Center= -1.4D+00, 3.8D-02, 2.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.338464 20 O s 241 -7.332372 21 O s
212 -5.432766 19 N px 24 4.093549 3 C px
214 -3.354818 19 N pz 26 2.540531 3 C pz
242 -2.430223 21 O px 229 -2.301929 20 O pz
41 2.177724 4 C pz 9 1.981088 2 C px
Vector 244 Occ=0.000000D+00 E= 3.974268D+00
MO Center= -3.7D-02, 1.5D-02, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.359833 7 C s 4 1.326167 2 C s
34 1.326928 4 C s 19 1.154345 3 C s
51 1.148041 6 C s 81 1.147633 8 C s
77 -0.840599 7 C dyy 74 -0.808043 7 C dxx
79 -0.800774 7 C dzz 70 0.787988 7 C s
Vector 245 Occ=0.000000D+00 E= 4.020399D+00
MO Center= -2.0D-01, 2.8D-03, 3.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.733447 2 C s 34 -1.733304 4 C s
151 1.293891 15 O s 196 -1.294280 18 O s
86 -1.241142 8 C px 12 -1.142795 2 C dxx
58 -1.120634 6 C pz 47 1.114326 4 C dzz
42 1.098088 4 C dxx 51 -1.101143 6 C s
Vector 246 Occ=0.000000D+00 E= 4.028112D+00
MO Center= 1.5D-01, 1.0D-02, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.792120 7 C s 19 -1.394603 3 C s
151 -1.152356 15 O s 196 -1.151720 18 O s
74 -1.131329 7 C dxx 79 -1.120151 7 C dzz
77 -1.078064 7 C dyy 4 -0.964989 2 C s
34 -0.964254 4 C s 8 -0.955028 2 C s
Vector 247 Occ=0.000000D+00 E= 4.180602D+00
MO Center= 9.8D-01, 1.8D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.203888 9 C s 96 2.184281 9 C s
109 -1.603956 9 C dzz 104 -1.562029 9 C dxx
107 -1.565355 9 C dyy 73 1.513116 7 C pz
26 -1.380363 3 C pz 56 -1.330839 6 C px
70 1.274155 7 C s 86 1.255328 8 C px
Vector 248 Occ=0.000000D+00 E= 4.264721D+00
MO Center= 7.4D-02, 1.1D-02, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.920467 2 C s 38 -1.920028 4 C s
51 1.650889 6 C s 81 -1.650452 8 C s
55 1.392838 6 C s 85 -1.393021 8 C s
94 1.318947 8 C dzz 64 -1.309740 6 C dzz
86 1.312885 8 C px 59 -1.275937 6 C dxx
Vector 249 Occ=0.000000D+00 E= 4.316316D+00
MO Center= -4.6D-02, 2.3D-02, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.039080 3 C s 8 -1.725157 2 C s
38 -1.726093 4 C s 19 1.707241 3 C s
70 1.698463 7 C s 66 1.420918 7 C s
27 -1.407212 3 C dxx 32 -1.367953 3 C dzz
26 -1.325151 3 C pz 100 -1.169919 9 C s
Vector 250 Occ=0.000000D+00 E= 4.619340D+00
MO Center= 5.3D-03, 1.2D-02, -7.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.372568 2 C s 38 3.372584 4 C s
23 -3.350537 3 C s 55 -3.322706 6 C s
70 3.314679 7 C s 85 -3.322815 8 C s
39 1.534912 4 C px 26 1.415633 3 C pz
11 -1.347265 2 C pz 86 1.220818 8 C px
center of mass
--------------
x = -0.02898715 y = -0.00255510 z = 0.04664923
moments of inertia (a.u.)
------------------
3426.769999520413 192.911445855421 93.738372120821
192.911445855421 6484.947125948535 -65.771305787652
93.738372120821 -65.771305787652 3318.005578687054
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 0.310941 0.155471 0.155471 0.000000
1 0 1 0 0.027473 0.013737 0.013737 -0.000000
1 0 0 1 -0.500238 -0.250119 -0.250119 0.000000
2 2 0 0 -76.795809 -850.801182 -850.801182 1624.806556
2 1 1 0 1.859897 49.260448 49.260448 -96.661000
2 1 0 1 -2.177532 31.629197 31.629197 -65.435925
2 0 2 0 -65.071890 -66.410702 -66.410702 67.749515
2 0 1 1 -1.917943 -16.896327 -16.896327 31.874711
2 0 0 2 -74.874953 -886.257888 -886.257888 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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 13.0 434
C 0.70 49 12.0 434
N 0.65 49 14.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
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 -0.004497 -0.000144 -0.008614
2 C 1.065638 -0.040893 2.605610 -0.000973 -0.000018 -0.002223
3 C -1.541257 0.054544 2.495441 0.002804 0.000586 -0.004424
4 C -2.803375 0.154387 0.212098 0.002420 -0.000115 -0.000072
5 H -4.835808 0.274570 0.144733 0.009663 -0.000903 0.000153
6 C -1.385865 0.098121 -1.985967 0.001825 -0.000031 0.005779
7 C 1.263117 -0.012143 -2.042827 -0.004101 -0.000379 0.006575
8 C 2.395853 -0.092547 0.353710 -0.005981 0.000381 0.000978
9 C 2.761314 0.114543 -4.454193 0.003679 0.000742 -0.005893
10 H 3.116350 -1.778417 -5.180573 -0.001642 0.007949 0.003301
11 H 1.740900 1.151414 -5.900132 0.004431 -0.004128 0.006635
12 H 4.580438 1.009660 -4.143239 -0.008192 -0.003497 -0.001176
13 N 5.178466 -0.260861 0.606452 0.013003 -0.001972 0.001020
14 O 6.151855 0.981394 2.291091 -0.008345 -0.013085 -0.018527
15 O 6.292798 -1.665415 -0.848770 -0.010148 0.015094 0.017115
16 N -2.858410 0.144345 -4.365973 -0.006821 -0.000995 -0.011243
17 O -4.704203 1.529360 -4.426150 0.019288 -0.014451 -0.001422
18 O -2.155613 -1.240085 -6.075262 -0.009655 0.015082 0.017395
19 N -3.009626 0.071073 4.870490 -0.006515 0.000028 0.010798
20 O -1.818524 -0.016640 6.846259 -0.014230 0.000896 -0.020006
21 O -5.309294 0.170924 4.688205 0.023989 -0.001039 0.003851
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.58 |
----------------------------------------
| WALL | 0.03 | 12.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -884.15299254 0.0D+00 0.02487 0.00718 0.00000 0.00000 349.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.07796 -0.00971
2 Stretch 2 3 1.38166 -0.01163
3 Stretch 2 8 1.38430 -0.01209
4 Stretch 3 4 1.38161 -0.01165
5 Stretch 3 19 1.47765 -0.00626
6 Stretch 4 5 1.07799 -0.00970
7 Stretch 4 6 1.38438 -0.01205
8 Stretch 6 7 1.40332 -0.01116
9 Stretch 6 16 1.48122 -0.00551
10 Stretch 7 8 1.40336 -0.01115
11 Stretch 7 9 1.50377 -0.00329
12 Stretch 8 13 1.48124 -0.00550
13 Stretch 9 10 1.08925 -0.00876
14 Stretch 9 11 1.08541 -0.00897
15 Stretch 9 12 1.08541 -0.00897
16 Stretch 13 14 1.22155 -0.02408
17 Stretch 13 15 1.22195 -0.02487
18 Stretch 16 17 1.22157 -0.02406
19 Stretch 16 18 1.22196 -0.02485
20 Stretch 19 20 1.22171 -0.02450
21 Stretch 19 21 1.22189 -0.02424
22 Bend 1 2 3 120.89370 0.00001
23 Bend 1 2 8 120.93505 -0.00016
24 Bend 2 3 4 121.39649 0.00014
25 Bend 2 3 19 119.29857 -0.00008
26 Bend 2 8 7 124.06450 0.00008
27 Bend 2 8 13 115.40162 -0.00025
28 Bend 3 2 8 118.17119 0.00015
29 Bend 3 4 5 120.89603 0.00002
30 Bend 3 4 6 118.16771 0.00013
31 Bend 3 19 20 117.15355 0.00072
32 Bend 3 19 21 117.18264 0.00083
33 Bend 4 3 19 119.30306 -0.00005
34 Bend 4 6 7 124.06663 0.00008
35 Bend 4 6 16 115.40421 -0.00023
36 Bend 5 4 6 120.93624 -0.00015
37 Bend 6 7 8 114.11357 -0.00058
38 Bend 6 7 9 122.88672 0.00028
39 Bend 6 16 17 116.91830 0.00067
40 Bend 6 16 18 117.34697 0.00101
41 Bend 7 6 16 120.52789 0.00015
42 Bend 7 8 13 120.53257 0.00017
43 Bend 7 9 10 110.44966 -0.00006
44 Bend 7 9 11 111.00470 -0.00019
45 Bend 7 9 12 111.00160 -0.00019
46 Bend 8 7 9 122.88746 0.00029
47 Bend 8 13 14 116.91832 0.00066
48 Bend 8 13 15 117.34819 0.00103
49 Bend 10 9 11 107.57340 0.00023
50 Bend 10 9 12 107.56901 0.00023
51 Bend 11 9 12 109.11608 0.00000
52 Bend 14 13 15 125.71498 -0.00169
53 Bend 17 16 18 125.71621 -0.00168
54 Bend 20 19 21 125.66380 -0.00155
55 Torsion 1 2 3 4 178.46044 0.00012
56 Torsion 1 2 3 19 -1.03667 0.00002
57 Torsion 1 2 8 7 -178.81881 -0.00004
58 Torsion 1 2 8 13 1.59669 -0.00008
59 Torsion 2 3 4 5 -178.48618 -0.00014
60 Torsion 2 3 4 6 1.45671 -0.00005
61 Torsion 2 3 19 20 -0.40962 0.00000
62 Torsion 2 3 19 21 179.59968 0.00003
63 Torsion 2 8 7 6 -0.70856 -0.00010
64 Torsion 2 8 7 9 175.53801 -0.00035
65 Torsion 2 8 13 14 -39.82044 -0.00038
66 Torsion 2 8 13 15 138.70518 -0.00037
67 Torsion 3 2 8 7 1.09320 0.00003
68 Torsion 3 2 8 13 -178.49130 -0.00002
69 Torsion 3 4 6 7 -1.10414 -0.00005
70 Torsion 3 4 6 16 178.48571 0.00000
71 Torsion 4 3 2 8 -1.45161 0.00005
72 Torsion 4 3 19 20 -179.91737 -0.00009
73 Torsion 4 3 19 21 0.09193 -0.00007
74 Torsion 4 6 7 8 0.71418 0.00011
75 Torsion 4 6 7 9 -175.53242 0.00036
76 Torsion 4 6 16 17 39.83695 0.00038
77 Torsion 4 6 16 18 -138.68811 0.00036
78 Torsion 5 4 3 19 1.01091 -0.00004
79 Torsion 5 4 6 7 178.83872 0.00004
80 Torsion 5 4 6 16 -1.57143 0.00009
81 Torsion 6 4 3 19 -179.04620 0.00005
82 Torsion 6 7 8 13 178.85570 -0.00005
83 Torsion 6 7 9 10 -92.06770 -0.00015
84 Torsion 6 7 9 11 27.16401 -0.00002
85 Torsion 6 7 9 12 148.70807 -0.00028
86 Torsion 7 6 16 17 -140.55748 0.00043
87 Torsion 7 6 16 18 40.91746 0.00041
88 Torsion 7 8 13 14 140.57917 -0.00042
89 Torsion 7 8 13 15 -40.89522 -0.00042
90 Torsion 8 2 3 19 179.05128 -0.00004
91 Torsion 8 7 6 16 -178.85571 0.00006
92 Torsion 8 7 9 10 92.01251 0.00015
93 Torsion 8 7 9 11 -148.75578 0.00027
94 Torsion 8 7 9 12 -27.21172 0.00002
95 Torsion 9 7 6 16 4.89769 0.00031
96 Torsion 9 7 8 13 -4.89773 -0.00030
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 350.8
Time prior to 1st pass: 350.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1520518582 -1.97D+03 1.03D-03 2.27D-02 359.7
d= 0,ls=0.0,diis 2 -884.1553130802 -3.26D-03 3.52D-04 3.71D-03 368.6
d= 0,ls=0.0,diis 3 -884.1549724855 3.41D-04 2.40D-04 7.43D-03 377.6
d= 0,ls=0.0,diis 4 -884.1556940149 -7.22D-04 6.55D-05 5.17D-04 386.3
d= 0,ls=0.0,diis 5 -884.1557338983 -3.99D-05 3.27D-05 7.24D-05 395.1
d= 0,ls=0.0,diis 6 -884.1557369356 -3.04D-06 1.69D-05 4.60D-05 404.0
d= 0,ls=0.0,diis 7 -884.1557415579 -4.62D-06 4.70D-06 1.77D-06 418.4
d= 0,ls=0.0,diis 8 -884.1557417661 -2.08D-07 1.24D-06 1.05D-07 427.6
Total DFT energy = -884.155741766132
One electron energy = -3369.014023209935
Coulomb energy = 1506.783707996142
Exchange-Corr. energy = -110.692777572875
Nuclear repulsion energy = 1088.767351020536
Numeric. integr. density = 116.000012423451
Total iterative time = 76.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883812D+01
MO Center= 3.4D+00, -8.9D-01, -4.8D-01, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992419 15 O s 147 0.026918 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883810D+01
MO Center= -1.1D+00, -6.7D-01, -3.2D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992420 18 O s 192 0.026919 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883750D+01
MO Center= -2.5D+00, 8.3D-01, -2.4D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992395 17 O s 177 0.026945 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883749D+01
MO Center= 3.3D+00, 5.3D-01, 1.2D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992395 14 O s 132 0.026945 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883318D+01
MO Center= -9.6D-01, -1.1D-02, 3.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992484 20 O s 222 0.026818 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883317D+01
MO Center= -2.8D+00, 8.9D-02, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992483 21 O s 237 0.026816 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425771D+01
MO Center= 2.8D+00, -1.4D-01, 3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992475 13 N s 117 0.036203 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425771D+01
MO Center= -1.5D+00, 8.0D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036203 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425530D+01
MO Center= -1.6D+00, 3.6D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992496 19 N s 207 0.036231 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001142D+01
MO Center= 7.7D-02, 1.3D-02, -5.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.765413 6 C s 80 0.631449 8 C s
51 0.040995 6 C s 81 0.033833 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001141D+01
MO Center= 4.6D-01, -5.9D-03, -3.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.765513 8 C s 50 -0.631571 6 C s
81 0.040932 8 C s 51 -0.033757 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000681D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992375 3 C s 19 0.053211 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000006D+01
MO Center= 6.7D-01, -4.3D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992343 7 C s 66 0.053222 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979907D+00
MO Center= 5.7D-01, -2.1D-02, 1.4D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992292 2 C s 4 0.053720 2 C s
8 -0.025028 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979900D+00
MO Center= -1.5D+00, 8.3D-02, 1.2D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992292 4 C s 34 0.053723 4 C s
38 -0.025149 4 C s
Vector 16 Occ=2.000000D+00 E=-9.937740D+00
MO Center= 1.5D+00, 5.7D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992548 9 C s 96 0.053762 9 C s
Vector 17 Occ=2.000000D+00 E=-1.145031D+00
MO Center= 6.2D-01, -3.6D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.251628 16 N s 117 0.245922 13 N s
166 0.174259 16 N s 121 0.170067 13 N s
177 0.166581 17 O s 192 0.166129 18 O s
132 0.162775 14 O s 147 0.162355 15 O s
196 0.137470 18 O s 151 0.134356 15 O s
Vector 18 Occ=2.000000D+00 E=-1.144905D+00
MO Center= 7.3D-01, -4.1D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.250470 13 N s 162 -0.244736 16 N s
121 0.183528 13 N s 166 -0.179562 16 N s
132 0.166452 14 O s 147 0.166204 15 O s
177 -0.162670 17 O s 192 -0.162405 18 O s
136 0.138073 14 O s 151 0.137185 15 O s
Vector 19 Occ=2.000000D+00 E=-1.141197D+00
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352141 19 N s 211 0.244971 19 N s
222 0.232546 20 O s 237 0.232698 21 O s
226 0.190231 20 O s 241 0.190325 21 O s
206 -0.163510 19 N s 238 0.128098 21 O px
225 -0.108270 20 O pz 221 -0.105713 20 O s
Vector 20 Occ=2.000000D+00 E=-9.873392D-01
MO Center= 8.4D-01, -4.9D-02, -1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.230298 14 O s 147 -0.230407 15 O s
151 -0.218861 15 O s 136 0.217593 14 O s
177 0.217161 17 O s 192 -0.217223 18 O s
196 -0.206384 18 O s 181 0.205191 17 O s
120 0.179722 13 N pz 119 0.147864 13 N py
Vector 21 Occ=2.000000D+00 E=-9.872248D-01
MO Center= 5.5D-01, -3.6D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.229914 17 O s 192 0.231056 18 O s
147 -0.217888 15 O s 196 0.218464 18 O s
132 0.216773 14 O s 181 -0.216985 17 O s
151 -0.205973 15 O s 136 0.204570 14 O s
120 0.169327 13 N pz 164 -0.154988 16 N py
Vector 22 Occ=2.000000D+00 E=-9.836400D-01
MO Center= -1.8D+00, 3.8D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.314611 20 O s 226 0.315415 20 O s
237 -0.314463 21 O s 241 -0.315304 21 O s
208 0.272595 19 N px 210 0.168792 19 N pz
221 -0.141825 20 O s 236 0.141762 21 O s
238 -0.126368 21 O px 225 -0.115880 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.675831D-01
MO Center= -2.9D-02, 1.3D-02, 4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184837 6 C s 81 0.184836 8 C s
66 0.178717 7 C s 19 0.174076 3 C s
4 0.160725 2 C s 34 0.160725 4 C s
55 0.130989 6 C s 85 0.130983 8 C s
23 0.122362 3 C s 50 -0.095881 6 C s
Vector 24 Occ=2.000000D+00 E=-7.918034D-01
MO Center= -2.9D-01, 1.8D-02, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262828 3 C s 66 -0.193105 7 C s
23 0.163582 3 C s 210 -0.159616 19 N pz
18 -0.131693 3 C s 70 -0.120570 7 C s
211 0.113000 19 N s 51 -0.107866 6 C s
81 -0.107820 8 C s 4 0.104184 2 C s
Vector 25 Occ=2.000000D+00 E=-7.869319D-01
MO Center= 2.2D-01, 2.4D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227805 6 C s 81 -0.227824 8 C s
118 0.177080 13 N px 165 0.151472 16 N pz
4 -0.150660 2 C s 34 0.150671 4 C s
55 0.142112 6 C s 85 -0.142127 8 C s
50 -0.113519 6 C s 80 0.113529 8 C s
Vector 26 Occ=2.000000D+00 E=-7.154787D-01
MO Center= 5.3D-01, 3.4D-02, -8.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244146 9 C s 100 0.231326 9 C s
66 0.179535 7 C s 70 0.158278 7 C s
95 -0.129890 9 C s 210 -0.117945 19 N pz
211 0.118435 19 N s 52 0.116706 6 C px
118 0.108499 13 N px 84 -0.105181 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.833722D-01
MO Center= -2.1D-01, -2.0D-04, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187763 19 N s 118 -0.174360 13 N px
82 0.171420 8 C px 210 -0.170777 19 N pz
121 0.164724 13 N s 166 0.164694 16 N s
22 0.161455 3 C pz 54 -0.152516 6 C pz
207 0.152241 19 N s 165 0.147794 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.735554D-01
MO Center= -1.0D-01, -5.7D-03, 1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235220 2 C s 34 -0.235227 4 C s
8 0.223194 2 C s 38 -0.223198 4 C s
20 0.168458 3 C px 121 -0.166236 13 N s
166 0.166253 16 N s 54 -0.161021 6 C pz
118 0.136723 13 N px 82 -0.133163 8 C px
Vector 29 Occ=2.000000D+00 E=-6.348613D-01
MO Center= 4.6D-01, 3.9D-02, -7.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278165 9 C s 96 0.245525 9 C s
211 -0.194859 19 N s 66 -0.161613 7 C s
69 -0.157248 7 C pz 52 -0.155131 6 C px
8 0.150727 2 C s 38 0.150721 4 C s
70 -0.144720 7 C s 84 0.132842 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.621931D-01
MO Center= 4.8D-01, 2.7D-02, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262979 13 N s 166 -0.262787 16 N s
136 -0.237657 14 O s 181 0.237495 17 O s
67 -0.192738 7 C px 151 -0.188197 15 O s
196 0.188000 18 O s 117 0.169843 13 N s
162 -0.169710 16 N s 55 0.165446 6 C s
Vector 31 Occ=2.000000D+00 E=-5.573832D-01
MO Center= -2.4D-01, -6.3D-02, 3.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.249755 19 N s 226 -0.202250 20 O s
241 -0.202195 21 O s 151 0.193358 15 O s
196 0.193509 18 O s 121 -0.186973 13 N s
166 -0.187213 16 N s 5 0.179636 2 C px
37 -0.170348 4 C pz 207 0.162213 19 N s
Vector 32 Occ=2.000000D+00 E=-5.289003D-01
MO Center= -7.0D-01, 4.4D-02, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.256896 20 O s 241 0.256792 21 O s
211 -0.222725 19 N s 210 -0.187228 19 N pz
238 -0.173754 21 O px 223 0.169156 20 O px
136 0.157635 14 O s 181 0.157723 17 O s
222 0.142652 20 O s 207 -0.141921 19 N s
Vector 33 Occ=2.000000D+00 E=-5.222826D-01
MO Center= 2.5D-01, -6.1D-02, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.172669 13 N pz 20 0.170109 3 C px
37 -0.169325 4 C pz 84 -0.167280 8 C pz
52 -0.156034 6 C px 119 0.151803 13 N py
164 -0.149726 16 N py 5 -0.148392 2 C px
165 0.148370 16 N pz 151 -0.136369 15 O s
Vector 34 Occ=2.000000D+00 E=-5.057713D-01
MO Center= 2.4D-01, -1.2D-02, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.211017 16 N px 119 0.200865 13 N py
164 0.184111 16 N py 150 -0.162534 15 O pz
120 -0.158364 13 N pz 134 0.157286 14 O py
179 0.156408 17 O py 193 0.140838 18 O px
70 -0.128717 7 C s 118 -0.123861 13 N px
Vector 35 Occ=2.000000D+00 E=-4.984082D-01
MO Center= -1.5D+00, 5.5D-02, 2.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.468928 19 N py 213 0.244387 19 N py
239 0.235552 21 O py 224 0.233087 20 O py
21 0.137001 3 C py 243 0.121657 21 O py
228 0.120444 20 O py 181 -0.074648 17 O s
136 -0.066115 14 O s 25 0.064287 3 C py
Vector 36 Occ=2.000000D+00 E=-4.973832D-01
MO Center= 2.0D-01, 1.3D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.244763 13 N px 165 0.202708 16 N pz
82 -0.185098 8 C px 7 -0.172254 2 C pz
54 -0.171406 6 C pz 136 -0.147327 14 O s
181 0.143045 17 O s 163 0.133782 16 N px
35 -0.132812 4 C px 151 -0.128745 15 O s
Vector 37 Occ=2.000000D+00 E=-4.906091D-01
MO Center= 1.1D-01, 7.7D-02, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.228524 16 N py 119 0.222588 13 N py
135 -0.174810 14 O pz 136 -0.175640 14 O s
181 -0.175517 17 O s 178 0.170431 17 O px
23 -0.140365 3 C s 5 0.134803 2 C px
209 -0.134899 19 N py 118 0.133900 13 N px
Vector 38 Occ=2.000000D+00 E=-4.860318D-01
MO Center= 5.6D-01, -7.4D-02, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.275045 13 N py 164 -0.274801 16 N py
151 0.214361 15 O s 196 -0.214500 18 O s
178 -0.194829 17 O px 136 -0.190190 14 O s
181 0.190550 17 O s 195 0.187447 18 O pz
150 -0.168896 15 O pz 135 -0.164393 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.790932D-01
MO Center= 2.0D-01, -9.1D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.195144 13 N pz 151 0.194915 15 O s
196 0.195034 18 O s 8 -0.163928 2 C s
38 -0.163931 4 C s 35 0.156829 4 C px
136 -0.150414 14 O s 181 -0.150496 17 O s
7 -0.149397 2 C pz 163 -0.146017 16 N px
Vector 40 Occ=2.000000D+00 E=-4.728466D-01
MO Center= -1.1D+00, 3.2D-02, 1.9D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -0.283909 21 O px 226 -0.281348 20 O s
241 0.281310 21 O s 208 0.271358 19 N px
225 -0.264474 20 O pz 210 0.167998 19 N pz
120 0.145372 13 N pz 222 -0.141712 20 O s
237 0.141689 21 O s 163 0.133747 16 N px
Vector 41 Occ=2.000000D+00 E=-4.652312D-01
MO Center= 3.1D-01, -3.2D-03, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.181237 7 C s 99 0.168879 9 C pz
210 0.158959 19 N pz 120 0.156275 13 N pz
7 0.144559 2 C pz 151 0.139934 15 O s
196 0.139947 18 O s 66 0.130137 7 C s
69 -0.125791 7 C pz 136 -0.126148 14 O s
Vector 42 Occ=2.000000D+00 E=-4.518690D-01
MO Center= 5.1D-02, 4.5D-02, -8.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.202934 13 N pz 84 -0.182891 8 C pz
163 0.182206 16 N px 67 0.171566 7 C px
37 -0.164826 4 C pz 179 0.158734 17 O py
52 -0.157746 6 C px 134 -0.152605 14 O py
238 0.149514 21 O px 149 -0.139450 15 O py
Vector 43 Occ=2.000000D+00 E=-4.178271D-01
MO Center= 9.1D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.324585 9 C py 68 0.244552 7 C py
110 -0.183865 10 H s 102 0.162426 9 C py
53 0.143181 6 C py 83 0.142044 8 C py
72 0.124221 7 C py 111 -0.123856 10 H s
6 0.096323 2 C py 36 0.094597 4 C py
Vector 44 Occ=2.000000D+00 E=-4.049338D-01
MO Center= -1.2D-01, 8.0D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253408 4 C px 5 0.245678 2 C px
20 -0.236529 3 C px 97 0.175658 9 C px
1 0.164671 1 H s 48 -0.164667 5 H s
7 0.161071 2 C pz 9 0.149448 2 C px
37 0.147715 4 C pz 22 -0.146332 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.881757D-01
MO Center= 6.1D-01, 5.7D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.311340 7 C pz 99 -0.286295 9 C pz
84 -0.200359 8 C pz 7 0.192549 2 C pz
67 -0.192855 7 C px 97 0.180449 9 C px
52 0.179098 6 C px 103 -0.159010 9 C pz
35 -0.148008 4 C px 37 0.135233 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762455D-01
MO Center= 2.8D-01, -7.3D-02, -4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.268464 9 C py 21 -0.225846 3 C py
6 -0.210029 2 C py 36 -0.209971 4 C py
110 -0.175035 10 H s 83 -0.154210 8 C py
53 -0.152876 6 C py 102 0.137401 9 C py
25 -0.127763 3 C py 111 -0.126735 10 H s
Vector 47 Occ=2.000000D+00 E=-3.754835D-01
MO Center= 1.0D+00, 1.8D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.310720 9 C px 112 -0.198648 11 H s
114 0.198688 12 H s 99 0.192275 9 C pz
113 -0.160995 11 H s 115 0.161047 12 H s
101 0.152848 9 C px 35 -0.149867 4 C px
84 0.150431 8 C pz 67 -0.136060 7 C px
Vector 48 Occ=2.000000D+00 E=-3.088843D-01
MO Center= -4.7D-02, 5.4D-02, 7.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.269335 8 C py 53 0.267752 6 C py
6 -0.243377 2 C py 36 0.240872 4 C py
87 -0.167593 8 C py 180 0.168261 17 O pz
57 0.166214 6 C py 10 -0.163875 2 C py
40 0.163590 4 C py 135 -0.131618 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.014921D-01
MO Center= 7.5D-01, -6.1D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.254931 15 O py 134 0.250801 14 O py
179 0.245560 17 O py 194 -0.244003 18 O py
150 0.222907 15 O pz 193 -0.214991 18 O px
135 -0.205135 14 O pz 153 -0.180048 15 O py
138 0.173562 14 O py 198 -0.172858 18 O py
Vector 50 Occ=2.000000D+00 E=-2.978272D-01
MO Center= 7.2D-01, -4.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.256502 15 O py 194 0.250930 18 O py
134 0.245371 14 O py 179 -0.238477 17 O py
135 -0.210649 14 O pz 150 0.205620 15 O pz
178 -0.186371 17 O px 153 -0.178794 15 O py
193 0.175577 18 O px 198 0.175339 18 O py
Vector 51 Occ=2.000000D+00 E=-2.952117D-01
MO Center= -1.7D+00, 3.0D-02, 2.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.455932 20 O py 239 -0.455713 21 O py
228 0.317326 20 O py 243 -0.317192 21 O py
53 0.076723 6 C py 83 -0.076956 8 C py
150 -0.071669 15 O pz 193 -0.071552 18 O px
216 0.067811 19 N dxy 57 0.063886 6 C py
Vector 52 Occ=2.000000D+00 E=-2.925225D-01
MO Center= 9.6D-02, -1.2D-01, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.286175 3 C py 68 -0.237650 7 C py
25 0.182831 3 C py 53 -0.162324 6 C py
148 -0.162259 15 O px 72 -0.158940 7 C py
83 -0.159235 8 C py 193 0.150943 18 O px
98 0.140304 9 C py 6 0.125046 2 C py
Vector 53 Occ=2.000000D+00 E=-2.887926D-01
MO Center= -9.9D-02, 1.4D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.278662 14 O px 180 -0.267417 17 O pz
148 0.195126 15 O px 240 0.193882 21 O pz
137 0.191385 14 O px 184 -0.182112 17 O pz
195 -0.180811 18 O pz 225 0.160686 20 O pz
21 0.151371 3 C py 223 -0.140322 20 O px
Vector 54 Occ=2.000000D+00 E=-2.783193D-01
MO Center= -1.0D+00, 1.3D-01, 1.7D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.325151 21 O pz 225 0.285214 20 O pz
23 0.247404 3 C s 244 0.223445 21 O pz
223 -0.221205 20 O px 133 -0.207536 14 O px
229 0.200107 20 O pz 180 0.193545 17 O pz
22 0.166816 3 C pz 238 -0.156934 21 O px
Vector 55 Occ=2.000000D+00 E=-2.775242D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.327588 15 O px 133 0.260758 14 O px
195 0.250362 18 O pz 152 0.232851 15 O px
193 0.226004 18 O px 180 0.217825 17 O pz
137 0.186068 14 O px 199 0.181824 18 O pz
82 0.164219 8 C px 184 0.154182 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.644382D-01
MO Center= -1.5D+00, 1.1D-02, 2.2D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.463277 21 O pz 223 0.401362 20 O px
244 0.312042 21 O pz 227 0.275201 20 O px
148 -0.152965 15 O px 38 0.138962 4 C s
180 -0.136191 17 O pz 225 -0.118615 20 O pz
152 -0.105862 15 O px 41 -0.100557 4 C pz
Vector 57 Occ=2.000000D+00 E=-2.643977D-01
MO Center= 4.5D-01, -1.9D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.264361 18 O px 148 0.253020 15 O px
223 0.206080 20 O px 133 -0.201184 14 O px
180 0.191626 17 O pz 197 -0.182580 18 O px
195 -0.181080 18 O pz 152 0.168195 15 O px
68 -0.155911 7 C py 150 0.154030 15 O pz
Vector 58 Occ=2.000000D+00 E=-2.588846D-01
MO Center= 4.7D-01, 1.0D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302781 17 O pz 133 0.283409 14 O px
193 -0.216294 18 O px 184 0.205481 17 O pz
148 -0.199642 15 O px 137 0.191732 14 O px
134 -0.176513 14 O py 179 0.159746 17 O py
36 -0.157266 4 C py 6 0.155441 2 C py
Vector 59 Occ=0.000000D+00 E=-1.530485D-01
MO Center= -5.4D-01, 1.2D-02, 8.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.312603 19 N py 68 0.289310 7 C py
224 -0.271465 20 O py 239 -0.271612 21 O py
72 0.264517 7 C py 228 -0.224597 20 O py
243 -0.224720 21 O py 213 0.217630 19 N py
25 0.173953 3 C py 10 -0.160621 2 C py
Vector 60 Occ=0.000000D+00 E=-1.487647D-01
MO Center= 3.7D-01, -2.9D-02, -6.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.232265 2 C py 36 -0.231780 4 C py
10 0.230178 2 C py 40 -0.231083 4 C py
119 -0.224459 13 N py 164 0.217757 16 N py
149 0.189806 15 O py 194 -0.187093 18 O py
120 0.185536 13 N pz 134 0.182492 14 O py
Vector 61 Occ=0.000000D+00 E=-1.397324D-01
MO Center= -3.7D-02, -1.3D-02, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.270542 19 N py 119 0.234333 13 N py
164 0.227944 16 N py 70 -0.214803 7 C s
224 -0.212888 20 O py 239 -0.212558 21 O py
213 0.200307 19 N py 123 0.195562 13 N py
120 -0.193100 13 N pz 168 0.192318 16 N py
Vector 62 Occ=0.000000D+00 E=-8.010962D-02
MO Center= 1.8D-01, 1.0D-02, -3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351557 6 C py 87 -0.350675 8 C py
53 0.328315 6 C py 83 -0.328616 8 C py
10 0.308779 2 C py 40 -0.306434 4 C py
6 0.250717 2 C py 36 -0.249894 4 C py
119 0.192591 13 N py 164 -0.185577 16 N py
Vector 63 Occ=0.000000D+00 E=-6.824191D-02
MO Center= -3.5D-01, -9.1D-03, 5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371122 3 C py 72 0.350458 7 C py
209 -0.347678 19 N py 21 0.345478 3 C py
68 0.317895 7 C py 213 -0.277940 19 N py
57 -0.220062 6 C py 87 -0.218121 8 C py
53 -0.211479 6 C py 83 -0.209460 8 C py
Vector 64 Occ=0.000000D+00 E= 5.343942D-03
MO Center= -1.2D-01, 2.6D-02, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.770657 13 N s 166 0.770736 16 N s
211 0.686817 19 N s 55 -0.610960 6 C s
85 -0.610698 8 C s 2 0.532531 1 H s
49 0.532619 5 H s 100 0.452710 9 C s
23 -0.401115 3 C s 86 -0.315456 8 C px
Vector 65 Occ=0.000000D+00 E= 4.680413D-02
MO Center= -5.0D-02, -3.8D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.488370 3 C py 10 0.448303 2 C py
40 0.445205 4 C py 111 0.443787 10 H s
87 -0.365897 8 C py 57 -0.361290 6 C py
21 -0.351828 3 C py 6 0.296072 2 C py
72 0.297404 7 C py 36 0.295537 4 C py
Vector 66 Occ=0.000000D+00 E= 6.083066D-02
MO Center= 2.2D-01, 5.3D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.846067 13 N s 166 -0.847444 16 N s
2 0.723300 1 H s 49 -0.721270 5 H s
113 -0.513950 11 H s 115 0.516086 12 H s
39 -0.380876 4 C px 101 -0.344625 9 C px
86 -0.342509 8 C px 9 -0.332042 2 C px
Vector 67 Occ=0.000000D+00 E= 6.325707D-02
MO Center= 2.1D-02, 7.5D-02, -2.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.197075 9 C s 211 -0.890276 19 N s
58 0.555466 6 C pz 49 -0.515882 5 H s
2 -0.513080 1 H s 113 -0.503375 11 H s
115 -0.501809 12 H s 86 -0.494586 8 C px
11 0.476936 2 C pz 111 -0.413938 10 H s
Vector 68 Occ=0.000000D+00 E= 7.994524D-02
MO Center= 1.2D+00, -8.2D-02, -2.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.809081 9 C s 111 -1.143009 10 H s
113 -0.842686 11 H s 115 -0.843284 12 H s
121 -0.598046 13 N s 166 -0.598931 16 N s
103 -0.471931 9 C pz 211 0.425170 19 N s
70 -0.393945 7 C s 101 0.283633 9 C px
Vector 69 Occ=0.000000D+00 E= 1.022601D-01
MO Center= 1.2D+00, 3.3D-01, -1.9D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.190346 11 H s 115 -1.189586 12 H s
101 0.883176 9 C px 55 0.820054 6 C s
85 -0.820204 8 C s 121 0.585427 13 N s
166 -0.584511 16 N s 103 0.546616 9 C pz
11 -0.291296 2 C pz 97 0.285303 9 C px
Vector 70 Occ=0.000000D+00 E= 1.132666D-01
MO Center= -7.1D-01, 5.1D-02, 1.2D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.310621 1 H s 49 1.309250 5 H s
39 1.053086 4 C px 211 -1.011590 19 N s
26 0.990504 3 C pz 11 -0.910649 2 C pz
73 0.750715 7 C pz 86 0.699398 8 C px
24 -0.611967 3 C px 100 0.581893 9 C s
Vector 71 Occ=0.000000D+00 E= 1.252096D-01
MO Center= 1.4D+00, -3.0D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.424184 10 H s 102 1.218937 9 C py
113 -0.839317 11 H s 115 -0.839436 12 H s
70 0.671746 7 C s 98 0.419747 9 C py
72 -0.383647 7 C py 23 0.267626 3 C s
151 0.238289 15 O s 196 0.238611 18 O s
Vector 72 Occ=0.000000D+00 E= 1.301734D-01
MO Center= -3.0D-01, 6.4D-02, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.215931 1 H s 49 -1.217372 5 H s
8 -1.037345 2 C s 38 1.037639 4 C s
121 -0.790035 13 N s 166 0.790705 16 N s
55 -0.674951 6 C s 85 0.675055 8 C s
39 -0.601116 4 C px 11 -0.451528 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.485275D-01
MO Center= 4.8D-01, 3.2D-02, -7.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.713078 7 C s 23 1.508179 3 C s
103 -0.940403 9 C pz 55 -0.781592 6 C s
85 -0.781782 8 C s 41 -0.682071 4 C pz
100 -0.644578 9 C s 9 0.637618 2 C px
121 0.597581 13 N s 166 0.597763 16 N s
Vector 74 Occ=0.000000D+00 E= 1.672267D-01
MO Center= 2.8D-01, 2.3D-02, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.722073 13 N px 24 0.668128 3 C px
8 -0.655971 2 C s 38 0.657948 4 C s
121 0.640081 13 N s 166 -0.638471 16 N s
136 -0.594301 14 O s 181 0.592751 17 O s
169 0.561673 16 N pz 167 0.473859 16 N px
Vector 75 Occ=0.000000D+00 E= 1.718580D-01
MO Center= -1.5D+00, 4.3D-02, 2.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.969383 19 N s 214 0.941600 19 N pz
70 0.808518 7 C s 241 -0.767798 21 O s
26 0.763732 3 C pz 226 -0.767373 20 O s
212 -0.582274 19 N px 242 -0.563208 21 O px
227 0.503915 20 O px 24 -0.476574 3 C px
Vector 76 Occ=0.000000D+00 E= 1.799891D-01
MO Center= 8.2D-01, 9.9D-03, -1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.321079 9 C s 70 -1.051654 7 C s
8 0.674686 2 C s 122 0.678017 13 N px
38 0.673945 4 C s 58 -0.674207 6 C pz
169 -0.618440 16 N pz 86 0.568776 8 C px
151 -0.560785 15 O s 196 -0.561123 18 O s
Vector 77 Occ=0.000000D+00 E= 2.006884D-01
MO Center= -2.7D-01, 8.7D-02, 4.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.148082 2 C pz 55 -1.101876 6 C s
58 -1.101525 6 C pz 85 1.103887 8 C s
86 -1.039044 8 C px 39 0.914221 4 C px
41 -0.733835 4 C pz 2 -0.663070 1 H s
49 0.663911 5 H s 8 -0.656159 2 C s
Vector 78 Occ=0.000000D+00 E= 2.085223D-01
MO Center= 3.5D-01, 1.2D-02, -5.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.813228 7 C pz 100 1.689009 9 C s
23 1.675209 3 C s 103 1.248380 9 C pz
71 -1.120315 7 C px 55 -1.034280 6 C s
85 -1.033329 8 C s 9 0.953249 2 C px
41 -0.923121 4 C pz 86 0.905007 8 C px
Vector 79 Occ=0.000000D+00 E= 2.348418D-01
MO Center= 8.8D-02, 2.9D-02, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.184137 6 C s 85 -2.181253 8 C s
71 1.150476 7 C px 41 0.954883 4 C pz
24 0.869530 3 C px 9 0.744700 2 C px
73 0.711024 7 C pz 11 -0.641131 2 C pz
101 -0.590781 9 C px 26 0.537770 3 C pz
Vector 80 Occ=0.000000D+00 E= 2.478043D-01
MO Center= 8.6D-02, 6.4D-04, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.761141 3 C s 55 -1.024068 6 C s
85 -1.027477 8 C s 41 -0.953958 4 C pz
9 0.808929 2 C px 70 -0.715841 7 C s
88 -0.662862 8 C pz 56 0.638286 6 C px
136 0.615588 14 O s 181 0.616643 17 O s
Vector 81 Occ=0.000000D+00 E= 2.565942D-01
MO Center= 9.3D-02, -1.2D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.753465 13 N pz 212 -0.697448 19 N px
168 -0.684484 16 N py 136 -0.675821 14 O s
181 0.674946 17 O s 151 0.660154 15 O s
196 -0.659546 18 O s 123 0.654400 13 N py
167 0.619151 16 N px 226 0.541301 20 O s
Vector 82 Occ=0.000000D+00 E= 3.505894D-01
MO Center= 3.2D-01, 2.7D-02, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.053821 2 C s 38 3.065069 4 C s
11 -1.946788 2 C pz 26 1.943649 3 C pz
55 -1.917004 6 C s 85 -1.917455 8 C s
39 1.906936 4 C px 58 -1.796119 6 C pz
88 -1.448310 8 C pz 23 -1.387929 3 C s
Vector 83 Occ=0.000000D+00 E= 3.521788D-01
MO Center= -1.6D-01, 7.7D-02, 2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.333863 3 C px 41 3.280116 4 C pz
9 3.126410 2 C px 88 -2.431197 8 C pz
71 -2.381342 7 C px 56 -2.336661 6 C px
26 2.044917 3 C pz 73 -1.494132 7 C pz
8 -1.286229 2 C s 212 -1.281551 19 N px
Vector 84 Occ=0.000000D+00 E= 3.580151D-01
MO Center= 2.7D-01, 3.9D-02, -4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.600726 7 C s 73 3.106733 7 C pz
23 -3.002734 3 C s 86 2.684604 8 C px
55 -2.285441 6 C s 85 -2.284494 8 C s
56 -2.230220 6 C px 71 -1.938483 7 C px
39 1.925910 4 C px 8 1.880139 2 C s
Vector 85 Occ=0.000000D+00 E= 3.625162D-01
MO Center= -4.9D-01, 4.7D-03, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.243421 2 C s 38 -2.238669 4 C s
88 -2.055676 8 C pz 71 -1.954703 7 C px
58 1.562267 6 C pz 56 -1.507937 6 C px
73 -1.208566 7 C pz 11 -0.975026 2 C pz
39 -0.749989 4 C px 167 0.748797 16 N px
Vector 86 Occ=0.000000D+00 E= 4.156162D-01
MO Center= 4.0D-03, -1.8D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411678 7 C py 6 0.409393 2 C py
36 0.409467 4 C py 53 0.389769 6 C py
83 0.390567 8 C py 21 0.361127 3 C py
40 -0.306381 4 C py 87 -0.305057 8 C py
10 -0.301565 2 C py 70 0.298715 7 C s
Vector 87 Occ=0.000000D+00 E= 4.261196D-01
MO Center= 2.1D-02, 2.2D-01, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.922886 7 C s 73 0.531334 7 C pz
55 0.509230 6 C s 85 0.509247 8 C s
23 0.502727 3 C s 51 -0.491160 6 C s
81 -0.491222 8 C s 122 0.490983 13 N px
86 0.480858 8 C px 4 -0.468752 2 C s
Vector 88 Occ=0.000000D+00 E= 4.306958D-01
MO Center= 6.8D-01, -1.5D-01, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.247938 6 C s 85 -1.246173 8 C s
58 -1.221172 6 C pz 86 -1.201380 8 C px
122 -1.001255 13 N px 169 -0.841189 16 N pz
167 -0.558687 16 N px 71 0.547578 7 C px
101 -0.545976 9 C px 82 0.374157 8 C px
Vector 89 Occ=0.000000D+00 E= 4.376882D-01
MO Center= -8.0D-01, -2.2D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.766194 3 C pz 214 1.226925 19 N pz
24 -1.094044 3 C px 8 0.842099 2 C s
38 0.841524 4 C s 23 0.822471 3 C s
212 -0.759189 19 N px 55 -0.673616 6 C s
85 -0.674860 8 C s 39 0.634744 4 C px
Vector 90 Occ=0.000000D+00 E= 4.593873D-01
MO Center= 5.1D-01, 1.7D-01, -8.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.843593 9 C py 98 -0.421304 9 C py
21 0.375647 3 C py 26 -0.333949 3 C pz
68 -0.326376 7 C py 11 0.317539 2 C pz
70 -0.315153 7 C s 8 -0.312432 2 C s
38 -0.312388 4 C s 103 0.313487 9 C pz
Vector 91 Occ=0.000000D+00 E= 4.703756D-01
MO Center= 3.6D-01, -7.4D-02, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.062049 2 C s 38 1.062512 4 C s
11 -0.945838 2 C pz 55 -0.940154 6 C s
85 -0.941216 8 C s 39 0.780324 4 C px
70 0.728813 7 C s 26 0.717816 3 C pz
86 0.707893 8 C px 58 -0.622184 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.861940D-01
MO Center= -1.3D-01, -2.5D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.603760 2 C py 40 -0.604480 4 C py
6 -0.537632 2 C py 36 0.535097 4 C py
168 -0.379582 16 N py 53 0.367980 6 C py
83 -0.366277 8 C py 123 0.365952 13 N py
88 -0.346425 8 C pz 58 0.303363 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.017629D-01
MO Center= 1.8D-01, -6.6D-03, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.631146 6 C px 88 1.416648 8 C pz
9 -1.072928 2 C px 71 1.053403 7 C px
41 -0.998605 4 C pz 101 -0.875432 9 C px
86 0.834466 8 C px 24 -0.809356 3 C px
8 0.671421 2 C s 38 -0.671375 4 C s
Vector 94 Occ=0.000000D+00 E= 5.316217D-01
MO Center= -5.2D-02, -9.4D-02, 7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.946019 3 C s 55 0.680105 6 C s
85 0.681720 8 C s 70 -0.644787 7 C s
38 -0.478576 4 C s 8 -0.475336 2 C s
102 -0.466907 9 C py 82 -0.464317 8 C px
54 0.423018 6 C pz 22 -0.410402 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.325004D-01
MO Center= -4.1D-01, 1.6D-01, 6.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.423418 7 C px 88 1.141003 8 C pz
56 1.063492 6 C px 24 -0.894141 3 C px
73 0.880632 7 C pz 101 -0.687942 9 C px
9 -0.557421 2 C px 26 -0.552321 3 C pz
41 -0.549266 4 C pz 37 -0.474502 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.384874D-01
MO Center= -1.8D-01, 1.8D-01, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.641994 9 C py 23 0.553278 3 C s
70 -0.553888 7 C s 57 -0.511676 6 C py
87 -0.505807 8 C py 25 0.466700 3 C py
21 -0.437059 3 C py 55 0.407604 6 C s
85 0.405452 8 C s 213 0.397664 19 N py
Vector 97 Occ=0.000000D+00 E= 5.564889D-01
MO Center= 1.1D-01, 2.4D-02, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.685367 2 C py 40 -0.680159 4 C py
87 -0.652679 8 C py 57 0.646330 6 C py
55 -0.624895 6 C s 85 0.625088 8 C s
71 -0.470148 7 C px 36 0.410558 4 C py
53 -0.410015 6 C py 6 -0.400812 2 C py
Vector 98 Occ=0.000000D+00 E= 5.686496D-01
MO Center= 1.4D-01, 4.4D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.031979 16 N py 123 -0.995378 13 N py
25 0.971721 3 C py 70 0.775093 7 C s
10 -0.753803 2 C py 40 -0.747025 4 C py
124 -0.694811 13 N pz 151 -0.624295 15 O s
196 -0.624828 18 O s 167 0.598765 16 N px
Vector 99 Occ=0.000000D+00 E= 6.050563D-01
MO Center= 2.3D-01, 6.4D-02, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.672848 3 C s 41 -1.191434 4 C pz
9 1.136663 2 C px 70 -1.136682 7 C s
56 1.033218 6 C px 122 -0.945414 13 N px
169 0.897525 16 N pz 88 -0.780875 8 C pz
86 -0.659566 8 C px 214 0.652810 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.071023D-01
MO Center= 7.8D-01, -4.2D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.418249 7 C px 101 -1.612204 9 C px
56 1.555396 6 C px 73 1.499381 7 C pz
88 1.397690 8 C pz 55 1.061689 6 C s
85 -1.050206 8 C s 24 -0.998190 3 C px
103 -1.001038 9 C pz 9 -0.979219 2 C px
Vector 101 Occ=0.000000D+00 E= 6.231569D-01
MO Center= 5.5D-01, 5.1D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.107068 7 C px 122 -1.032469 13 N px
58 -0.901308 6 C pz 24 0.880167 3 C px
167 -0.832765 16 N px 55 0.805340 6 C s
85 -0.804202 8 C s 86 -0.749372 8 C px
169 -0.724326 16 N pz 9 0.700827 2 C px
Vector 102 Occ=0.000000D+00 E= 6.302703D-01
MO Center= -7.5D-01, 2.4D-01, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.014659 8 C pz 56 -0.988468 6 C px
11 0.935950 2 C pz 214 -0.881474 19 N pz
41 0.741834 4 C pz 70 0.714800 7 C s
26 -0.670354 3 C pz 85 0.664840 8 C s
39 -0.661501 4 C px 55 0.662342 6 C s
Vector 103 Occ=0.000000D+00 E= 6.343027D-01
MO Center= 2.8D-03, -2.3D-01, -2.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.185162 7 C s 102 0.709066 9 C py
211 0.645595 19 N s 103 -0.609904 9 C pz
23 -0.583349 3 C s 73 -0.560814 7 C pz
55 0.513718 6 C s 85 0.513909 8 C s
123 -0.509274 13 N py 168 -0.499280 16 N py
Vector 104 Occ=0.000000D+00 E= 6.507115D-01
MO Center= 7.3D-01, -3.0D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.581894 7 C pz 103 1.250312 9 C pz
71 -0.987311 7 C px 101 -0.774271 9 C px
56 -0.742361 6 C px 88 0.733399 8 C pz
55 -0.728984 6 C s 85 -0.727674 8 C s
66 0.527850 7 C s 211 0.505695 19 N s
Vector 105 Occ=0.000000D+00 E= 6.854798D-01
MO Center= -1.5D-01, -6.7D-02, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.583335 2 C s 38 -1.580456 4 C s
24 -1.465748 3 C px 212 1.401422 19 N px
168 -1.317593 16 N py 123 1.266918 13 N py
124 1.246969 13 N pz 58 1.231172 6 C pz
39 -1.199030 4 C px 88 -1.114511 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.930286D-01
MO Center= -2.0D-01, 2.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.740988 7 C s 56 -2.480511 6 C px
88 2.443095 8 C pz 124 -1.497256 13 N pz
23 -1.410648 3 C s 8 -1.376658 2 C s
38 -1.370046 4 C s 211 1.268851 19 N s
41 1.259071 4 C pz 167 1.194977 16 N px
Vector 107 Occ=0.000000D+00 E= 6.974751D-01
MO Center= -6.9D-01, 7.4D-02, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.314958 3 C px 212 -1.811035 19 N px
26 1.441035 3 C pz 9 1.304794 2 C px
38 1.153942 4 C s 8 -1.137429 2 C s
214 -1.120338 19 N pz 41 1.037098 4 C pz
242 -0.950460 21 O px 168 -0.897006 16 N py
Vector 108 Occ=0.000000D+00 E= 7.026673D-01
MO Center= 1.6D-01, -4.9D-02, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.522887 7 C py 23 1.289679 3 C s
57 -1.147960 6 C py 25 -1.102761 3 C py
87 -1.091772 8 C py 40 0.916310 4 C py
102 -0.913852 9 C py 10 0.883657 2 C py
41 -0.808922 4 C pz 70 -0.789266 7 C s
Vector 109 Occ=0.000000D+00 E= 7.105926D-01
MO Center= -4.4D-01, -1.0D-01, 7.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.938465 3 C py 213 -0.870987 19 N py
23 -0.811006 3 C s 70 0.756052 7 C s
39 0.643286 4 C px 87 -0.591868 8 C py
102 -0.571469 9 C py 123 0.559587 13 N py
55 -0.553509 6 C s 85 -0.554707 8 C s
Vector 110 Occ=0.000000D+00 E= 7.193566D-01
MO Center= -5.8D-01, 4.8D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.380038 3 C s 39 -2.829899 4 C px
11 2.334360 2 C pz 86 -1.966726 8 C px
85 1.875071 8 C s 55 1.831217 6 C s
73 -1.765087 7 C pz 26 -1.723626 3 C pz
9 1.699715 2 C px 58 1.652357 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.195089D-01
MO Center= 3.1D-01, 1.1D-01, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.852653 8 C pz 56 1.587438 6 C px
24 -1.396937 3 C px 41 -1.091972 4 C pz
124 -0.996944 13 N pz 58 -0.970904 6 C pz
9 -0.843374 2 C px 11 0.815490 2 C pz
167 -0.816627 16 N px 26 -0.796237 3 C pz
Vector 112 Occ=0.000000D+00 E= 7.345948D-01
MO Center= 3.5D-01, 6.9D-02, -5.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.599975 6 C s 85 -2.598469 8 C s
71 1.898684 7 C px 8 -1.668188 2 C s
38 1.666879 4 C s 24 1.382174 3 C px
88 1.255735 8 C pz 73 1.174994 7 C pz
121 1.041252 13 N s 166 -1.041097 16 N s
Vector 113 Occ=0.000000D+00 E= 7.556803D-01
MO Center= -5.6D-01, 7.8D-02, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.698718 6 C s 85 -1.646091 8 C s
9 1.611795 2 C px 212 1.340485 19 N px
39 1.292614 4 C px 166 -1.268789 16 N s
121 1.253509 13 N s 2 -1.193883 1 H s
86 -1.181358 8 C px 49 1.168107 5 H s
Vector 114 Occ=0.000000D+00 E= 7.574699D-01
MO Center= 8.9D-01, -5.6D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.532036 8 C s 55 1.478769 6 C s
11 1.231337 2 C pz 39 -1.093090 4 C px
26 -1.037364 3 C pz 211 0.876488 19 N s
102 -0.802839 9 C py 111 -0.767383 10 H s
49 -0.736949 5 H s 2 -0.699534 1 H s
Vector 115 Occ=0.000000D+00 E= 7.823065D-01
MO Center= 4.6D-02, 2.7D-01, -4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.244775 2 C pz 55 2.207303 6 C s
85 2.211974 8 C s 39 -2.116502 4 C px
26 -1.776733 3 C pz 211 1.401719 19 N s
2 -1.223412 1 H s 49 -1.225193 5 H s
8 -1.206586 2 C s 38 -1.206739 4 C s
Vector 116 Occ=0.000000D+00 E= 7.897618D-01
MO Center= 6.5D-01, -5.3D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.841422 13 N s 166 -0.843719 16 N s
153 -0.599744 15 O py 198 0.598138 18 O py
183 -0.569712 17 O py 138 0.537256 14 O py
11 0.533652 2 C pz 24 -0.495311 3 C px
39 0.476728 4 C px 2 -0.466379 1 H s
Vector 117 Occ=0.000000D+00 E= 8.080135D-01
MO Center= -1.4D-01, -1.4D-02, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.968315 3 C s 39 -1.746149 4 C px
86 -1.737941 8 C px 73 -1.654471 7 C pz
70 -1.463123 7 C s 11 1.355153 2 C pz
56 1.337338 6 C px 58 1.301494 6 C pz
26 -1.287863 3 C pz 211 1.224875 19 N s
Vector 118 Occ=0.000000D+00 E= 8.211555D-01
MO Center= 6.4D-01, -4.2D-02, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.302674 7 C s 111 -1.123810 10 H s
23 -1.051763 3 C s 88 0.857842 8 C pz
56 -0.746339 6 C px 72 -0.702688 7 C py
110 0.658761 10 H s 57 0.645406 6 C py
87 0.605887 8 C py 9 -0.596870 2 C px
Vector 119 Occ=0.000000D+00 E= 8.441026D-01
MO Center= 7.9D-01, 1.7D-01, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.957512 3 C px 55 1.910383 6 C s
85 -1.912459 8 C s 41 1.544730 4 C pz
9 1.462163 2 C px 8 -1.275640 2 C s
38 1.274808 4 C s 26 1.212502 3 C pz
71 0.840712 7 C px 124 -0.844786 13 N pz
Vector 120 Occ=0.000000D+00 E= 8.553661D-01
MO Center= 1.3D-01, -1.2D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.022342 7 C s 100 -1.540847 9 C s
23 -1.440298 3 C s 88 1.288518 8 C pz
38 -1.044054 4 C s 8 -1.038567 2 C s
56 -0.996731 6 C px 58 0.954259 6 C pz
41 0.844974 4 C pz 55 0.661656 6 C s
Vector 121 Occ=0.000000D+00 E= 8.601865D-01
MO Center= -1.0D+00, 3.5D-02, 1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.826357 8 C pz 228 -0.643161 20 O py
243 0.645254 21 O py 56 0.631248 6 C px
168 0.575151 16 N py 136 0.571795 14 O s
181 -0.569297 17 O s 123 -0.563518 13 N py
124 -0.539139 13 N pz 224 0.531396 20 O py
Vector 122 Occ=0.000000D+00 E= 8.695030D-01
MO Center= 4.3D-01, -9.8D-02, -7.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.192014 3 C s 124 -0.985979 13 N pz
168 -0.946059 16 N py 123 -0.892327 13 N py
181 0.891964 17 O s 136 0.875460 14 O s
196 -0.859901 18 O s 70 0.854162 7 C s
151 -0.846090 15 O s 167 0.803246 16 N px
Vector 123 Occ=0.000000D+00 E= 8.732542D-01
MO Center= 3.0D-01, 9.3D-02, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.749109 13 N pz 136 -0.718210 14 O s
181 0.700064 17 O s 167 0.693291 16 N px
58 0.675803 6 C pz 168 -0.667517 16 N py
115 0.650019 12 H s 113 -0.645186 11 H s
123 0.641086 13 N py 88 -0.590693 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.801445D-01
MO Center= -1.1D-01, -5.3D-02, 1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.439408 8 C pz 56 2.086714 6 C px
71 1.904095 7 C px 8 -1.882315 2 C s
38 1.885305 4 C s 58 -1.255803 6 C pz
11 1.215289 2 C pz 73 1.173631 7 C pz
55 1.030741 6 C s 85 -1.029012 8 C s
Vector 125 Occ=0.000000D+00 E= 8.896082D-01
MO Center= 9.1D-01, -1.2D-01, -1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.099793 9 C s 70 1.044226 7 C s
23 1.009613 3 C s 113 -0.850862 11 H s
115 -0.851976 12 H s 9 0.819423 2 C px
136 0.694528 14 O s 181 0.695132 17 O s
124 -0.681159 13 N pz 167 0.663545 16 N px
Vector 126 Occ=0.000000D+00 E= 9.121835D-01
MO Center= -3.8D-01, 2.0D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.834949 7 C px 88 2.706009 8 C pz
56 2.160103 6 C px 41 -1.952511 4 C pz
58 -1.894885 6 C pz 73 1.881532 7 C pz
11 1.580714 2 C pz 24 -1.543257 3 C px
9 -1.097428 2 C px 39 0.980836 4 C px
Vector 127 Occ=0.000000D+00 E= 9.126148D-01
MO Center= -7.9D-01, 1.5D-01, 1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.592212 19 N s 23 1.501986 3 C s
55 -1.259421 6 C s 85 -1.064591 8 C s
9 1.000314 2 C px 11 -0.939779 2 C pz
226 -0.899687 20 O s 41 -0.886004 4 C pz
71 -0.813532 7 C px 241 -0.808253 21 O s
Vector 128 Occ=0.000000D+00 E= 9.201827D-01
MO Center= -1.5D+00, 1.1D-02, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.118971 19 N py 243 -0.924617 21 O py
228 -0.915485 20 O py 55 0.644995 6 C s
85 0.645645 8 C s 11 0.550589 2 C pz
224 0.531999 20 O py 239 0.534227 21 O py
39 -0.449391 4 C px 25 -0.430635 3 C py
Vector 129 Occ=0.000000D+00 E= 9.605229D-01
MO Center= 4.0D-01, 2.4D-01, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.556438 9 C s 11 -1.035246 2 C pz
39 1.038846 4 C px 124 0.827164 13 N pz
55 -0.784604 6 C s 85 -0.784741 8 C s
121 -0.661483 13 N s 166 -0.662872 16 N s
151 0.657095 15 O s 196 0.656860 18 O s
Vector 130 Occ=0.000000D+00 E= 9.773171D-01
MO Center= -2.8D-01, 2.0D-01, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.684177 7 C s 100 -1.909521 9 C s
26 1.340784 3 C pz 39 1.332544 4 C px
86 1.325308 8 C px 166 -1.155882 16 N s
11 -1.149760 2 C pz 85 -1.144509 8 C s
121 -1.149549 13 N s 211 -1.148375 19 N s
Vector 131 Occ=0.000000D+00 E= 9.888022D-01
MO Center= -2.0D-01, 3.8D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.777234 6 C s 85 -1.764264 8 C s
11 -1.568909 2 C pz 24 1.495672 3 C px
41 1.323979 4 C pz 39 -1.109670 4 C px
2 1.047122 1 H s 49 -1.049925 5 H s
8 -1.041108 2 C s 38 1.040342 4 C s
Vector 132 Occ=0.000000D+00 E= 9.898945D-01
MO Center= 2.5D-01, 1.5D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.102375 9 C s 122 1.071485 13 N px
73 1.015138 7 C pz 23 -0.984754 3 C s
167 -0.926805 16 N px 214 -0.790440 19 N pz
169 -0.732701 16 N pz 211 -0.706323 19 N s
226 0.673034 20 O s 241 0.670770 21 O s
Vector 133 Occ=0.000000D+00 E= 9.946888D-01
MO Center= 6.2D-01, -3.4D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.081854 6 C s 85 -2.080132 8 C s
71 1.930793 7 C px 88 1.681663 8 C pz
58 -1.254952 6 C pz 56 1.248379 6 C px
73 1.193309 7 C pz 121 0.808336 13 N s
166 -0.805447 16 N s 124 -0.631285 13 N pz
Vector 134 Occ=0.000000D+00 E= 1.016053D+00
MO Center= 5.4D-01, -2.5D-01, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.107739 7 C s 56 -1.742758 6 C px
88 1.484073 8 C pz 100 1.346642 9 C s
169 -1.136676 16 N pz 38 -1.098032 4 C s
73 1.016095 7 C pz 8 -0.862073 2 C s
124 -0.865005 13 N pz 121 -0.742557 13 N s
Vector 135 Occ=0.000000D+00 E= 1.016777D+00
MO Center= 1.9D-01, -5.4D-03, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.436525 8 C pz 8 2.217386 2 C s
38 -2.108564 4 C s 56 -2.010870 6 C px
55 1.503413 6 C s 85 -1.508389 8 C s
9 1.279530 2 C px 41 1.257640 4 C pz
58 1.010030 6 C pz 71 -0.874042 7 C px
Vector 136 Occ=0.000000D+00 E= 1.034824D+00
MO Center= 6.0D-01, -3.6D-02, -9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.445655 7 C px 73 1.455270 7 C pz
88 1.218099 8 C pz 56 1.154298 6 C px
166 0.944096 16 N s 121 -0.919372 13 N s
55 0.873288 6 C s 85 -0.867398 8 C s
101 -0.852516 9 C px 122 0.789506 13 N px
Vector 137 Occ=0.000000D+00 E= 1.037732D+00
MO Center= 5.0D-01, -9.4D-02, -8.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.627478 3 C s 73 -2.304846 7 C pz
86 -1.874815 8 C px 100 -1.832146 9 C s
58 1.512699 6 C pz 39 -1.412464 4 C px
71 1.385052 7 C px 9 1.368474 2 C px
56 1.112030 6 C px 11 0.910286 2 C pz
Vector 138 Occ=0.000000D+00 E= 1.056588D+00
MO Center= 2.8D-01, -1.9D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.753622 13 N s 166 -1.754433 16 N s
38 -1.710259 4 C s 8 1.700140 2 C s
136 -1.147181 14 O s 181 1.149190 17 O s
151 -0.909817 15 O s 196 0.907465 18 O s
154 -0.817860 15 O pz 167 0.815157 16 N px
Vector 139 Occ=0.000000D+00 E= 1.084822D+00
MO Center= -1.0D-01, 1.2D-01, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.726893 16 N s 121 2.678154 13 N s
86 -2.136238 8 C px 58 1.718837 6 C pz
122 -1.530685 13 N px 56 1.435168 6 C px
214 -1.331367 19 N pz 55 -1.272125 6 C s
85 -1.252920 8 C s 169 1.244938 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.086095D+00
MO Center= -1.1D-01, -6.2D-02, 1.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.364333 13 N s 166 -1.256228 16 N s
58 -1.156713 6 C pz 86 -1.067040 8 C px
71 1.012326 7 C px 8 -0.933522 2 C s
38 0.926503 4 C s 151 -0.766547 15 O s
196 0.762525 18 O s 136 -0.704241 14 O s
Vector 141 Occ=0.000000D+00 E= 1.087218D+00
MO Center= 3.6D-01, -5.5D-02, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.389232 7 C s 8 -3.316060 2 C s
38 -3.316270 4 C s 88 2.951372 8 C pz
56 -2.554614 6 C px 58 1.486079 6 C pz
41 1.297521 4 C pz 23 1.255902 3 C s
9 -1.080297 2 C px 100 -1.018311 9 C s
Vector 142 Occ=0.000000D+00 E= 1.146262D+00
MO Center= -4.6D-01, 8.4D-02, 7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.122853 8 C pz 56 4.918438 6 C px
41 -4.519810 4 C pz 24 -4.015852 3 C px
9 -3.962940 2 C px 71 3.857101 7 C px
26 -2.490113 3 C pz 73 2.378290 7 C pz
11 2.200746 2 C pz 58 -1.596638 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.157151D+00
MO Center= -1.8D-01, -1.2D-01, 2.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.594081 3 C s 214 1.771926 19 N pz
55 -1.732946 6 C s 85 -1.727569 8 C s
166 1.645840 16 N s 121 1.627674 13 N s
73 1.390614 7 C pz 211 -1.302594 19 N s
9 1.260288 2 C px 41 -1.152124 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.164340D+00
MO Center= 2.3D-01, -9.3D-02, -3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.894508 7 C px 88 -2.814096 8 C pz
58 2.694578 6 C pz 121 -2.671580 13 N s
166 2.664145 16 N s 55 -2.368388 6 C s
85 2.377507 8 C s 9 1.851855 2 C px
56 -1.807451 6 C px 73 -1.794107 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.183495D+00
MO Center= -1.1D+00, 1.2D-02, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.034705 3 C s 219 -0.757716 19 N dyz
55 -0.753683 6 C s 70 0.741557 7 C s
85 -0.722648 8 C s 211 -0.695339 19 N s
31 0.652920 3 C dyz 73 0.636669 7 C pz
8 -0.622463 2 C s 214 0.572941 19 N pz
Vector 146 Occ=0.000000D+00 E= 1.218252D+00
MO Center= 2.0D-01, 3.8D-02, -3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.700231 3 C s 121 -2.094428 13 N s
166 -2.096753 16 N s 73 1.881064 7 C pz
70 1.853904 7 C s 181 1.777255 17 O s
38 -1.766579 4 C s 136 1.774259 14 O s
8 -1.741567 2 C s 151 1.629060 15 O s
Vector 147 Occ=0.000000D+00 E= 1.250907D+00
MO Center= -6.1D-01, 7.1D-02, 9.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.590605 3 C px 8 -3.979162 2 C s
38 3.980991 4 C s 26 2.838233 3 C pz
41 1.657456 4 C pz 9 1.324491 2 C px
212 -1.330994 19 N px 136 1.105532 14 O s
181 -1.101320 17 O s 121 -1.080316 13 N s
Vector 148 Occ=0.000000D+00 E= 1.278308D+00
MO Center= -3.8D-01, 2.4D-02, 6.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.665741 6 C s 85 -2.671024 8 C s
8 2.513276 2 C s 38 -2.513419 4 C s
39 -2.180246 4 C px 86 1.838690 8 C px
11 -1.655127 2 C pz 56 1.628980 6 C px
9 -1.581211 2 C px 121 -1.464236 13 N s
Vector 149 Occ=0.000000D+00 E= 1.285461D+00
MO Center= -8.4D-01, -5.3D-02, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.314340 2 C s 38 -2.312136 4 C s
55 1.743664 6 C s 85 -1.751151 8 C s
86 1.734570 8 C px 39 -1.540245 4 C px
24 -1.425016 3 C px 58 1.337354 6 C pz
121 -1.244623 13 N s 166 1.243767 16 N s
Vector 150 Occ=0.000000D+00 E= 1.296125D+00
MO Center= 2.3D-01, -2.6D-02, -3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.328983 9 C s 211 -2.172655 19 N s
23 1.982530 3 C s 73 1.976216 7 C pz
26 1.884534 3 C pz 151 1.340437 15 O s
196 1.346995 18 O s 71 -1.231384 7 C px
214 1.204165 19 N pz 24 -1.150339 3 C px
Vector 151 Occ=0.000000D+00 E= 1.316581D+00
MO Center= 3.3D-01, 4.3D-02, -5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.432332 19 N s 26 -2.147748 3 C pz
39 -1.374156 4 C px 24 1.325294 3 C px
11 1.139842 2 C pz 9 0.797085 2 C px
136 0.656360 14 O s 181 0.657757 17 O s
88 -0.650296 8 C pz 56 0.633597 6 C px
Vector 152 Occ=0.000000D+00 E= 1.325080D+00
MO Center= 6.3D-01, -1.5D-02, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.217082 7 C s 136 -1.551619 14 O s
181 -1.546629 17 O s 166 1.512746 16 N s
121 1.496534 13 N s 55 -1.409462 6 C s
85 -1.378412 8 C s 23 -1.115448 3 C s
100 1.047874 9 C s 88 0.950745 8 C pz
Vector 153 Occ=0.000000D+00 E= 1.325751D+00
MO Center= 5.1D-01, 7.0D-02, -7.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.106614 2 C s 38 -2.099857 4 C s
24 -1.196571 3 C px 85 -1.189784 8 C s
55 1.158157 6 C s 151 -1.072527 15 O s
196 1.075459 18 O s 121 0.950455 13 N s
166 -0.918513 16 N s 56 -0.799746 6 C px
Vector 154 Occ=0.000000D+00 E= 1.338692D+00
MO Center= -6.6D-01, 2.9D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.618822 4 C dxy 86 0.599246 8 C px
28 -0.572216 3 C dxy 58 0.566015 6 C pz
13 0.559962 2 C dxy 136 -0.496803 14 O s
181 0.493752 17 O s 16 0.415233 2 C dyz
216 0.401170 19 N dxy 75 0.364988 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.375062D+00
MO Center= 1.3D-01, 4.7D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -3.381713 4 C s 8 3.331413 2 C s
24 -2.682380 3 C px 181 -2.174625 17 O s
136 2.153703 14 O s 26 -1.741126 3 C pz
9 -1.393313 2 C px 121 -1.265124 13 N s
166 1.228725 16 N s 71 -1.210465 7 C px
Vector 156 Occ=0.000000D+00 E= 1.375540D+00
MO Center= -1.9D-01, 4.0D-02, 3.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.639101 7 C s 26 -3.970675 3 C pz
211 3.787994 19 N s 24 2.514839 3 C px
56 -2.413741 6 C px 73 2.154733 7 C pz
86 1.894046 8 C px 88 1.782923 8 C pz
8 -1.753639 2 C s 11 1.650135 2 C pz
Vector 157 Occ=0.000000D+00 E= 1.438948D+00
MO Center= 4.9D-01, -2.1D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.583784 8 C px 58 2.865211 6 C pz
151 -2.744088 15 O s 196 2.745981 18 O s
56 2.301386 6 C px 169 2.037695 16 N pz
122 1.988749 13 N px 8 1.757252 2 C s
38 -1.755692 4 C s 39 -1.703526 4 C px
Vector 158 Occ=0.000000D+00 E= 1.443852D+00
MO Center= -7.3D-01, 2.5D-02, 1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.299390 3 C s 211 -3.212406 19 N s
226 2.873579 20 O s 241 2.873835 21 O s
9 1.733225 2 C px 100 -1.690097 9 C s
41 -1.654952 4 C pz 8 -1.414651 2 C s
38 -1.410373 4 C s 26 -1.230490 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.482697D+00
MO Center= 2.2D-01, 4.0D-02, -3.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.956682 8 C pz 58 2.856262 6 C pz
8 2.688423 2 C s 38 -2.687565 4 C s
136 -2.620196 14 O s 181 2.618714 17 O s
124 2.404154 13 N pz 167 2.196859 16 N px
56 -1.860755 6 C px 86 1.701133 8 C px
Vector 160 Occ=0.000000D+00 E= 1.511197D+00
MO Center= 6.4D-01, -1.4D-02, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.353083 9 C s 70 -3.372422 7 C s
73 2.998799 7 C pz 136 -2.410065 14 O s
181 -2.408722 17 O s 58 -2.386557 6 C pz
71 -1.860618 7 C px 86 1.823714 8 C px
167 -1.736987 16 N px 88 -1.671359 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.544188D+00
MO Center= 6.0D-01, -1.6D-01, -9.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.651351 7 C s 56 -3.661507 6 C px
88 3.033082 8 C pz 73 3.015173 7 C pz
151 -2.602116 15 O s 196 -2.602728 18 O s
100 2.301966 9 C s 86 2.138803 8 C px
55 -1.970581 6 C s 85 -1.970030 8 C s
Vector 162 Occ=0.000000D+00 E= 1.563589D+00
MO Center= -2.0D-01, -7.0D-02, 3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.598203 3 C s 100 2.067441 9 C s
211 -1.912906 19 N s 8 -1.517338 2 C s
38 -1.495651 4 C s 226 1.278995 20 O s
241 1.260401 21 O s 73 1.231849 7 C pz
70 -1.080687 7 C s 26 -0.821668 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.581323D+00
MO Center= -1.2D+00, 5.2D-02, 1.9D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.115389 3 C px 8 -5.078658 2 C s
38 5.076063 4 C s 212 -5.081285 19 N px
226 4.576383 20 O s 241 -4.582389 21 O s
26 3.782407 3 C pz 214 -3.144952 19 N pz
9 2.345955 2 C px 41 2.287264 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.600885D+00
MO Center= -1.3D-02, 1.1D-01, 1.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.213228 4 C s 8 3.167040 2 C s
55 -2.816043 6 C s 85 -2.813413 8 C s
23 -2.755612 3 C s 39 1.885946 4 C px
11 -1.828784 2 C pz 58 -1.811543 6 C pz
196 1.511234 18 O s 151 1.500498 15 O s
Vector 165 Occ=0.000000D+00 E= 1.607493D+00
MO Center= -9.8D-01, 3.8D-02, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.357712 6 C s 85 -1.358240 8 C s
8 1.294900 2 C s 38 1.236596 4 C s
23 -1.202180 3 C s 211 -0.992957 19 N s
39 0.896586 4 C px 86 0.858404 8 C px
11 -0.851413 2 C pz 58 -0.849666 6 C pz
Vector 166 Occ=0.000000D+00 E= 1.619283D+00
MO Center= -2.9D-02, -2.1D-02, 4.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.118740 4 C s 8 1.079779 2 C s
24 -0.897276 3 C px 71 -0.630876 7 C px
212 0.584635 19 N px 26 -0.569322 3 C pz
58 0.562011 6 C pz 73 -0.411453 7 C pz
88 -0.412539 8 C pz 86 0.404251 8 C px
Vector 167 Occ=0.000000D+00 E= 1.623712D+00
MO Center= 7.7D-02, 2.8D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.032999 6 C s 85 3.031285 8 C s
73 -2.616563 7 C pz 8 -2.533645 2 C s
38 -2.519867 4 C s 100 -2.178441 9 C s
23 2.160732 3 C s 86 -1.975113 8 C px
58 1.853332 6 C pz 211 1.777089 19 N s
Vector 168 Occ=0.000000D+00 E= 1.649066D+00
MO Center= -2.4D-01, -5.5D-02, 4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.986342 3 C px 38 1.321131 4 C s
8 -1.286580 2 C s 26 1.230460 3 C pz
41 0.993013 4 C pz 121 -0.781594 13 N s
166 0.765368 16 N s 9 0.747136 2 C px
11 -0.744227 2 C pz 122 0.623808 13 N px
Vector 169 Occ=0.000000D+00 E= 1.655201D+00
MO Center= 2.5D-01, -5.2D-02, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.721835 7 C pz 100 4.012964 9 C s
55 -3.109742 6 C s 85 -3.099426 8 C s
71 -2.946537 7 C px 86 2.949727 8 C px
58 -2.647814 6 C pz 8 1.937274 2 C s
38 1.909490 4 C s 23 -1.520745 3 C s
Vector 170 Occ=0.000000D+00 E= 1.660642D+00
MO Center= 1.7D-01, 3.8D-02, -2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.430982 6 C px 71 1.360857 7 C px
88 1.281195 8 C pz 121 -0.976056 13 N s
136 0.961855 14 O s 166 0.964307 16 N s
181 -0.959865 17 O s 73 0.877429 7 C pz
169 0.842640 16 N pz 85 -0.791225 8 C s
Vector 171 Occ=0.000000D+00 E= 1.687901D+00
MO Center= 3.2D-01, 3.4D-01, -4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.235750 6 C s 85 4.234551 8 C s
8 -3.834214 2 C s 38 -3.828514 4 C s
70 -3.635698 7 C s 23 3.209420 3 C s
39 -2.526317 4 C px 11 2.361118 2 C pz
73 -2.311849 7 C pz 86 -2.153422 8 C px
Vector 172 Occ=0.000000D+00 E= 1.703890D+00
MO Center= -1.8D+00, 3.9D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194792 21 O dyz 231 1.139737 20 O dxy
234 -0.390595 20 O dyz 88 0.261918 8 C pz
56 0.256049 6 C px 181 -0.186910 17 O s
71 0.183823 7 C px 121 -0.184574 13 N s
136 0.181289 14 O s 166 0.181310 16 N s
Vector 173 Occ=0.000000D+00 E= 1.720931D+00
MO Center= 5.9D-01, -1.1D-01, -9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.602897 3 C px 41 1.200170 4 C pz
9 1.041871 2 C px 26 1.003023 3 C pz
212 -0.977825 19 N px 226 0.876881 20 O s
241 -0.871032 21 O s 88 -0.840721 8 C pz
58 0.705932 6 C pz 71 -0.685458 7 C px
Vector 174 Occ=0.000000D+00 E= 1.725413D+00
MO Center= 5.4D-01, -2.1D-01, -9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.835170 7 C s 56 -1.808786 6 C px
211 1.754884 19 N s 88 1.603871 8 C pz
73 1.158852 7 C pz 26 -1.034026 3 C pz
86 0.808180 8 C px 8 -0.759709 2 C s
38 -0.744294 4 C s 71 -0.714738 7 C px
Vector 175 Occ=0.000000D+00 E= 1.740977D+00
MO Center= 3.5D-01, 4.5D-02, -5.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.017987 7 C px 86 -0.904120 8 C px
226 -0.846588 20 O s 241 0.848315 21 O s
136 0.807603 14 O s 181 -0.805370 17 O s
58 -0.796565 6 C pz 212 0.762737 19 N px
121 0.705522 13 N s 166 -0.706533 16 N s
Vector 176 Occ=0.000000D+00 E= 1.759852D+00
MO Center= 6.7D-01, -3.1D-01, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.752588 9 C s 23 1.967281 3 C s
70 -1.890246 7 C s 73 1.507431 7 C pz
26 -1.471385 3 C pz 38 -1.441246 4 C s
8 -1.425416 2 C s 39 -1.280705 4 C px
11 1.022558 2 C pz 71 -0.923792 7 C px
Vector 177 Occ=0.000000D+00 E= 1.763677D+00
MO Center= -3.9D-01, 1.3D-01, 6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.557452 2 C s 38 -2.518059 4 C s
24 -1.446278 3 C px 58 1.398089 6 C pz
86 1.312459 8 C px 85 -1.282446 8 C s
55 1.248515 6 C s 39 -0.973596 4 C px
26 -0.875650 3 C pz 11 -0.764662 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.793518D+00
MO Center= 4.8D-02, 1.7D-02, -8.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.825926 2 C s 38 7.828008 4 C s
55 -7.771197 6 C s 85 -7.770793 8 C s
23 -7.073542 3 C s 39 5.455345 4 C px
73 5.428443 7 C pz 26 5.396355 3 C pz
70 4.980983 7 C s 11 -4.949504 2 C pz
Vector 179 Occ=0.000000D+00 E= 1.800358D+00
MO Center= 1.3D-01, 7.5D-02, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.567641 7 C px 55 1.210203 6 C s
85 -1.110941 8 C s 58 -0.969335 6 C pz
73 0.925723 7 C pz 86 -0.844929 8 C px
121 0.840350 13 N s 166 -0.822469 16 N s
88 0.594674 8 C pz 101 -0.585657 9 C px
Vector 180 Occ=0.000000D+00 E= 1.805477D+00
MO Center= -7.5D-01, -4.7D-02, 1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.571770 4 C s 8 3.544073 2 C s
23 -3.141656 3 C s 85 -3.061500 8 C s
55 -3.030745 6 C s 70 2.339282 7 C s
39 2.315849 4 C px 26 2.170358 3 C pz
11 -2.136208 2 C pz 58 -1.955275 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.832340D+00
MO Center= 6.2D-01, -1.9D-01, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.911251 7 C px 88 3.653031 8 C pz
58 -3.455802 6 C pz 73 2.367541 7 C pz
56 2.347233 6 C px 8 -2.100668 2 C s
86 -2.110842 8 C px 38 2.035294 4 C s
121 1.594515 13 N s 166 -1.567011 16 N s
Vector 182 Occ=0.000000D+00 E= 1.833956D+00
MO Center= -1.3D+00, 4.4D-02, 2.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.027720 19 N s 23 -2.448015 3 C s
85 -2.212578 8 C s 55 -2.168184 6 C s
73 2.113249 7 C pz 38 1.884659 4 C s
8 1.808968 2 C s 58 -1.796267 6 C pz
86 1.764607 8 C px 70 1.619074 7 C s
Vector 183 Occ=0.000000D+00 E= 1.838104D+00
MO Center= -3.8D-02, 1.8D-02, 6.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.928341 2 C s 38 2.917763 4 C s
23 -2.618492 3 C s 55 -2.595846 6 C s
85 -2.591014 8 C s 70 2.442439 7 C s
39 1.941151 4 C px 58 -1.768870 6 C pz
26 1.741252 3 C pz 86 1.749278 8 C px
Vector 184 Occ=0.000000D+00 E= 1.849443D+00
MO Center= 4.5D-01, 7.0D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.615630 7 C pz 70 2.589496 7 C s
86 2.560476 8 C px 121 -2.466285 13 N s
166 -2.470387 16 N s 58 -1.961069 6 C pz
56 -1.837014 6 C px 23 -1.714051 3 C s
71 -1.606134 7 C px 100 1.548811 9 C s
Vector 185 Occ=0.000000D+00 E= 1.854851D+00
MO Center= 6.2D-01, 4.4D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.450238 13 N s 166 -2.453254 16 N s
56 -1.745678 6 C px 86 -1.621588 8 C px
88 -1.137703 8 C pz 71 -0.987026 7 C px
9 0.967499 2 C px 58 -0.951181 6 C pz
136 -0.901528 14 O s 181 0.901061 17 O s
Vector 186 Occ=0.000000D+00 E= 1.891720D+00
MO Center= -9.7D-02, 2.4D-02, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.063448 6 C px 88 1.000178 8 C pz
71 0.823603 7 C px 169 0.626346 16 N pz
9 -0.554328 2 C px 73 0.511658 7 C pz
124 -0.511723 13 N pz 85 -0.471188 8 C s
55 0.468536 6 C s 151 -0.439413 15 O s
Vector 187 Occ=0.000000D+00 E= 1.899755D+00
MO Center= 4.0D-01, -1.1D-02, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.144978 7 C s 56 -1.403706 6 C px
211 1.285903 19 N s 86 1.086024 8 C px
88 1.019823 8 C pz 26 -0.990471 3 C pz
73 0.804888 7 C pz 122 0.731072 13 N px
41 0.693780 4 C pz 169 -0.666054 16 N pz
Vector 188 Occ=0.000000D+00 E= 1.936307D+00
MO Center= 3.3D-01, 1.5D-01, -5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.624607 7 C s 73 4.182048 7 C pz
56 -3.567194 6 C px 86 3.206237 8 C px
71 -2.601697 7 C px 100 2.560793 9 C s
88 2.421655 8 C pz 55 -2.164148 6 C s
85 -2.163126 8 C s 169 -2.118574 16 N pz
Vector 189 Occ=0.000000D+00 E= 1.951917D+00
MO Center= 4.5D-01, -1.0D-01, -7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.887668 16 N px 136 -1.862107 14 O s
181 1.863412 17 O s 8 1.760801 2 C s
38 -1.764238 4 C s 124 1.727522 13 N pz
168 -1.336793 16 N py 24 -1.259719 3 C px
123 1.193306 13 N py 86 1.167202 8 C px
Vector 190 Occ=0.000000D+00 E= 1.962505D+00
MO Center= -1.8D-01, -1.1D-02, 3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -1.350983 6 C pz 8 1.333245 2 C s
38 1.318281 4 C s 70 -1.267979 7 C s
167 -1.269111 16 N px 214 1.232805 19 N pz
122 1.104642 13 N px 136 -1.068692 14 O s
181 -1.060577 17 O s 88 -1.034629 8 C pz
Vector 191 Occ=0.000000D+00 E= 1.975720D+00
MO Center= 3.6D-02, -1.7D-03, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.075873 19 N px 169 1.715305 16 N pz
226 -1.652328 20 O s 241 1.654932 21 O s
151 -1.548101 15 O s 196 1.550512 18 O s
122 1.518438 13 N px 8 1.476119 2 C s
38 -1.472902 4 C s 24 -1.459655 3 C px
Vector 192 Occ=0.000000D+00 E= 1.982963D+00
MO Center= -2.6D-01, -3.1D-02, 4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.296297 3 C s 136 1.730538 14 O s
181 1.730659 17 O s 38 -1.657421 4 C s
124 -1.653721 13 N pz 8 -1.643927 2 C s
167 1.639192 16 N px 168 -1.350338 16 N py
123 -1.240910 13 N py 214 1.223407 19 N pz
Vector 193 Occ=0.000000D+00 E= 2.017161D+00
MO Center= -2.0D-01, 3.7D-02, 3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 2.688540 19 N px 24 -2.200657 3 C px
8 2.168794 2 C s 38 -2.168883 4 C s
226 -2.073482 20 O s 241 2.076967 21 O s
214 1.658798 19 N pz 26 -1.362962 3 C pz
55 1.200917 6 C s 85 -1.201501 8 C s
Vector 194 Occ=0.000000D+00 E= 2.021748D+00
MO Center= -4.7D-01, 1.1D-02, 7.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.100002 3 C px 212 -3.939097 19 N px
8 -3.152163 2 C s 38 3.150248 4 C s
226 2.984350 20 O s 241 -2.985870 21 O s
26 2.537051 3 C pz 214 -2.437173 19 N pz
9 2.033740 2 C px 41 1.799019 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.049956D+00
MO Center= 7.7D-02, -3.3D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.186213 6 C pz 38 2.166229 4 C s
8 2.151121 2 C s 55 -2.093277 6 C s
73 2.088016 7 C pz 85 -2.086824 8 C s
100 2.007656 9 C s 86 1.905826 8 C px
23 -1.382551 3 C s 71 -1.291858 7 C px
Vector 196 Occ=0.000000D+00 E= 2.062854D+00
MO Center= -6.5D-01, 1.8D-02, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.902099 3 C pz 70 0.810003 7 C s
31 0.794420 3 C dyz 214 0.773687 19 N pz
246 0.639734 21 O dxy 88 0.624391 8 C pz
85 0.588588 8 C s 211 -0.585434 19 N s
55 0.578539 6 C s 8 -0.567280 2 C s
Vector 197 Occ=0.000000D+00 E= 2.080089D+00
MO Center= 4.0D-01, -8.3D-03, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.313621 2 C s 38 -2.317296 4 C s
71 -2.060059 7 C px 56 -1.899503 6 C px
88 -1.852568 8 C pz 212 1.593349 19 N px
24 -1.454469 3 C px 73 -1.287026 7 C pz
226 -1.099082 20 O s 241 1.100019 21 O s
Vector 198 Occ=0.000000D+00 E= 2.100626D+00
MO Center= 2.9D-01, -2.8D-02, -4.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.500234 7 C pz 70 3.156216 7 C s
100 2.584196 9 C s 86 2.409430 8 C px
55 -2.357106 6 C s 85 -2.349394 8 C s
71 -2.172016 7 C px 121 -2.012082 13 N s
166 -2.012643 16 N s 56 -1.957304 6 C px
Vector 199 Occ=0.000000D+00 E= 2.121969D+00
MO Center= 2.4D-01, -1.1D-02, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.886463 7 C s 85 -0.669307 8 C s
55 -0.661998 6 C s 38 0.571986 4 C s
8 0.554136 2 C s 16 -0.552152 2 C dyz
63 -0.552257 6 C dyz 107 -0.508273 9 C dyy
43 0.504715 4 C dxy 90 0.503742 8 C dxy
Vector 200 Occ=0.000000D+00 E= 2.145672D+00
MO Center= 1.1D-01, 6.1D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.578435 7 C px 88 2.091549 8 C pz
55 1.820913 6 C s 85 -1.825559 8 C s
56 1.668149 6 C px 8 -1.656049 2 C s
38 1.661160 4 C s 73 1.598520 7 C pz
58 -1.337919 6 C pz 28 0.859014 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172791D+00
MO Center= 5.4D-01, -2.2D-02, -8.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.330630 7 C s 55 -1.812569 6 C s
85 -1.815130 8 C s 73 1.532779 7 C pz
56 -1.147031 6 C px 100 1.042009 9 C s
23 -1.013071 3 C s 71 -0.948823 7 C px
88 0.907001 8 C pz 86 0.771289 8 C px
Vector 202 Occ=0.000000D+00 E= 2.226278D+00
MO Center= 7.6D-01, -8.1D-03, -1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.925954 19 N s 108 0.786310 9 C dyz
78 0.620974 7 C dyz 26 -0.613999 3 C pz
70 -0.597872 7 C s 100 0.540595 9 C s
8 -0.537292 2 C s 38 -0.523051 4 C s
105 -0.427722 9 C dxy 93 0.424387 8 C dyz
Vector 203 Occ=0.000000D+00 E= 2.228124D+00
MO Center= 1.6D-01, 3.7D-02, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.337491 13 N s 166 -2.336783 16 N s
86 -2.006259 8 C px 56 -1.852373 6 C px
58 -1.319930 6 C pz 88 -1.064954 8 C pz
71 -0.888661 7 C px 169 -0.813777 16 N pz
38 0.777339 4 C s 8 -0.770807 2 C s
Vector 204 Occ=0.000000D+00 E= 2.272888D+00
MO Center= 7.6D-01, 6.8D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.735737 7 C px 88 3.512311 8 C pz
8 -3.342216 2 C s 38 3.308558 4 C s
58 -2.717184 6 C pz 56 2.559892 6 C px
55 2.306935 6 C s 73 2.303992 7 C pz
85 -2.285372 8 C s 121 1.540063 13 N s
Vector 205 Occ=0.000000D+00 E= 2.292888D+00
MO Center= -4.8D-01, 1.6D-02, 7.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.285704 2 C s 38 5.304238 4 C s
26 4.203834 3 C pz 211 -4.219560 19 N s
55 -3.165826 6 C s 85 -3.179845 8 C s
39 3.134484 4 C px 11 -3.079043 2 C pz
23 -2.664157 3 C s 24 -2.597222 3 C px
Vector 206 Occ=0.000000D+00 E= 2.313252D+00
MO Center= 4.6D-01, -6.6D-02, -7.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.825794 6 C px 71 1.651446 7 C px
88 1.484123 8 C pz 121 -1.185782 13 N s
166 1.184582 16 N s 9 -1.149816 2 C px
86 1.119260 8 C px 41 -1.087999 4 C pz
73 1.022958 7 C pz 24 -0.904019 3 C px
Vector 207 Occ=0.000000D+00 E= 2.324506D+00
MO Center= 4.3D-02, 7.0D-02, -5.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.665478 3 C pz 70 1.664058 7 C s
211 -1.655112 19 N s 23 -1.286208 3 C s
9 -1.075273 2 C px 24 -1.032829 3 C px
39 0.932289 4 C px 8 0.852970 2 C s
38 0.849386 4 C s 41 0.735944 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.361893D+00
MO Center= -1.2D+00, 2.2D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.100718 19 N dyz 70 1.054658 7 C s
246 0.777416 21 O dxy 31 -0.763768 3 C dyz
231 -0.729328 20 O dxy 216 0.693234 19 N dxy
56 -0.503922 6 C px 234 -0.497859 20 O dyz
28 0.477336 3 C dxy 9 -0.473261 2 C px
Vector 209 Occ=0.000000D+00 E= 2.400011D+00
MO Center= 5.0D-01, 1.5D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.737090 13 N s 166 2.739355 16 N s
211 -2.358473 19 N s 26 2.188612 3 C pz
70 -2.181608 7 C s 86 -2.052046 8 C px
55 -1.615063 6 C s 85 -1.612652 8 C s
122 -1.582205 13 N px 56 1.569906 6 C px
Vector 210 Occ=0.000000D+00 E= 2.411937D+00
MO Center= -3.2D-01, 3.9D-02, 5.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.028249 2 C s 24 -2.019626 3 C px
38 -2.011916 4 C s 121 1.734139 13 N s
166 -1.731203 16 N s 86 -1.442468 8 C px
26 -1.243184 3 C pz 122 -1.245244 13 N px
56 -1.153305 6 C px 169 -1.150073 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.465635D+00
MO Center= -3.6D-01, 2.5D-02, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.055764 13 N s 166 1.056626 16 N s
24 1.048949 3 C px 86 1.003254 8 C px
58 0.973991 6 C pz 41 0.912204 4 C pz
11 -0.730428 2 C pz 9 0.652983 2 C px
26 0.654690 3 C pz 93 0.654896 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.497630D+00
MO Center= 2.6D-01, 2.5D-02, -4.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.132157 7 C s 56 -1.992666 6 C px
88 1.852550 8 C pz 73 1.454408 7 C pz
85 -1.320113 8 C s 38 -1.277784 4 C s
55 -1.072424 6 C s 8 -1.039972 2 C s
71 -0.901653 7 C px 124 -0.823717 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.498322D+00
MO Center= 1.4D-01, 9.0D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.705143 6 C s 8 2.591026 2 C s
85 -2.594712 8 C s 38 -2.492388 4 C s
88 -1.263034 8 C pz 11 -1.071133 2 C pz
56 -1.072319 6 C px 169 -1.059416 16 N pz
121 1.032486 13 N s 166 -1.035982 16 N s
Vector 214 Occ=0.000000D+00 E= 2.515032D+00
MO Center= 5.6D-01, -9.0D-02, -9.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.525912 7 C s 56 -1.433013 6 C px
55 -1.358247 6 C s 85 -1.355611 8 C s
86 1.308943 8 C px 73 1.239624 7 C pz
88 0.955550 8 C pz 23 -0.804957 3 C s
71 -0.769204 7 C px 58 -0.742889 6 C pz
Vector 215 Occ=0.000000D+00 E= 2.532299D+00
MO Center= 4.6D-01, -4.6D-02, -7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.184858 3 C px 71 -1.184201 7 C px
88 -1.027237 8 C pz 41 0.996160 4 C pz
9 0.920582 2 C px 58 0.887552 6 C pz
55 -0.882929 6 C s 85 0.883434 8 C s
126 -0.777176 13 N dxy 136 -0.776326 14 O s
Vector 216 Occ=0.000000D+00 E= 2.539358D+00
MO Center= 4.0D-01, 1.2D-03, -6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.755164 3 C px 8 -1.352113 2 C s
38 1.350752 4 C s 9 1.314743 2 C px
41 1.263093 4 C pz 26 1.085922 3 C pz
86 -1.065331 8 C px 56 -1.007714 6 C px
122 -0.974191 13 N px 121 0.883051 13 N s
Vector 217 Occ=0.000000D+00 E= 2.570773D+00
MO Center= -1.2D+00, 2.8D-02, 2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.293724 19 N dxy 246 1.001328 21 O dxy
234 0.932183 20 O dyz 219 0.800994 19 N dyz
8 -0.658792 2 C s 28 -0.634128 3 C dxy
38 0.632613 4 C s 46 -0.570783 4 C dyz
13 -0.525400 2 C dxy 55 -0.522640 6 C s
Vector 218 Occ=0.000000D+00 E= 2.587996D+00
MO Center= -6.3D-01, 1.4D-02, 1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.808508 3 C s 214 2.046104 19 N pz
26 1.306402 3 C pz 41 -1.304624 4 C pz
212 -1.261710 19 N px 56 1.175786 6 C px
9 1.164115 2 C px 211 -1.154474 19 N s
100 -1.039154 9 C s 226 -1.017979 20 O s
Vector 219 Occ=0.000000D+00 E= 2.614418D+00
MO Center= 7.2D-02, -4.7D-02, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.039243 7 C s 23 3.570325 3 C s
8 -2.719843 2 C s 38 -2.724593 4 C s
56 -2.201351 6 C px 88 2.056194 8 C pz
73 1.987676 7 C pz 55 -1.684919 6 C s
85 -1.687284 8 C s 26 -1.621833 3 C pz
Vector 220 Occ=0.000000D+00 E= 2.682148D+00
MO Center= 7.4D-02, 1.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.633008 2 C s 38 -5.632961 4 C s
24 -3.375314 3 C px 55 2.920435 6 C s
85 -2.917778 8 C s 58 2.138463 6 C pz
26 -2.088447 3 C pz 39 -2.018717 4 C px
86 2.022482 8 C px 9 -1.668136 2 C px
Vector 221 Occ=0.000000D+00 E= 2.704031D+00
MO Center= 1.6D-01, 1.3D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.013150 6 C s 85 4.014699 8 C s
70 -3.553527 7 C s 23 3.375060 3 C s
8 -3.050232 2 C s 38 -3.045966 4 C s
121 2.232833 13 N s 166 2.234675 16 N s
39 -2.061587 4 C px 11 1.882292 2 C pz
Vector 222 Occ=0.000000D+00 E= 2.736214D+00
MO Center= 7.6D-01, -3.8D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.228615 13 N s 166 -3.233225 16 N s
151 -2.546370 15 O s 196 2.544782 18 O s
8 -1.843978 2 C s 38 1.834419 4 C s
24 1.283886 3 C px 154 -1.007283 15 O pz
159 -1.007657 15 O dyz 199 1.008894 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.747823D+00
MO Center= -2.1D-02, 3.3D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.011048 6 C s 85 3.010747 8 C s
211 2.793056 19 N s 70 -2.687599 7 C s
136 2.258769 14 O s 181 2.256831 17 O s
8 -2.197459 2 C s 38 -2.197521 4 C s
121 -1.860631 13 N s 166 -1.852248 16 N s
Vector 224 Occ=0.000000D+00 E= 2.754916D+00
MO Center= 5.6D-01, -3.5D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.677670 2 C s 38 2.672697 4 C s
151 -2.561591 15 O s 196 -2.557132 18 O s
211 -1.909671 19 N s 55 -1.652476 6 C s
85 -1.656135 8 C s 121 1.593025 13 N s
166 1.594940 16 N s 11 -1.499402 2 C pz
Vector 225 Occ=0.000000D+00 E= 2.763815D+00
MO Center= -1.5D+00, -1.6D-03, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.558997 19 N px 226 -3.479036 20 O s
241 3.474089 21 O s 214 2.203767 19 N pz
242 1.873356 21 O px 229 1.733934 20 O pz
24 -1.329347 3 C px 232 -1.013732 20 O dxz
245 0.978817 21 O dxx 222 0.908673 20 O s
Vector 226 Occ=0.000000D+00 E= 2.777782D+00
MO Center= 2.9D-01, 2.0D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.532268 2 C s 38 -2.543743 4 C s
136 2.387089 14 O s 181 -2.385894 17 O s
124 -1.477374 13 N pz 151 -1.459603 15 O s
168 1.465194 16 N py 196 1.466833 18 O s
212 1.447513 19 N px 58 1.432265 6 C pz
Vector 227 Occ=0.000000D+00 E= 2.805536D+00
MO Center= -5.9D-01, 1.5D-02, 9.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.157323 3 C s 70 -5.127031 7 C s
211 -4.533221 19 N s 55 4.475554 6 C s
85 4.474306 8 C s 8 -3.700400 2 C s
38 -3.706249 4 C s 73 -2.340633 7 C pz
86 -2.098484 8 C px 39 -1.903439 4 C px
Vector 228 Occ=0.000000D+00 E= 2.860908D+00
MO Center= 6.8D-02, 3.2D-02, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.653210 3 C s 8 -2.791496 2 C s
38 -2.794100 4 C s 211 -2.194203 19 N s
55 1.819779 6 C s 85 1.819108 8 C s
58 1.371824 6 C pz 39 -1.295863 4 C px
86 -1.192700 8 C px 11 1.135359 2 C pz
Vector 229 Occ=0.000000D+00 E= 2.875107D+00
MO Center= 3.3D-01, -7.1D-02, -5.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.399936 2 C s 38 -1.390852 4 C s
24 -0.885715 3 C px 129 0.882314 13 N dyz
212 0.869138 19 N px 171 0.824389 16 N dxy
172 0.827943 16 N dxz 88 -0.722501 8 C pz
125 -0.678399 13 N dxx 226 -0.671277 20 O s
Vector 230 Occ=0.000000D+00 E= 2.891256D+00
MO Center= -7.4D-01, 1.6D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.810475 6 C s 85 6.808575 8 C s
70 -5.996742 7 C s 8 -5.916146 2 C s
38 -5.918064 4 C s 23 5.275671 3 C s
39 -3.800076 4 C px 11 3.495900 2 C pz
73 -3.505694 7 C pz 86 -3.233067 8 C px
Vector 231 Occ=0.000000D+00 E= 2.977867D+00
MO Center= -2.2D-01, 5.9D-02, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.749999 4 C s 8 1.735406 2 C s
88 -1.381832 8 C pz 71 -1.360423 7 C px
56 -1.043064 6 C px 58 0.987400 6 C pz
73 -0.850737 7 C pz 24 -0.810937 3 C px
91 0.740055 8 C dxz 172 -0.715248 16 N dxz
Vector 232 Occ=0.000000D+00 E= 2.986236D+00
MO Center= -2.2D-01, -4.5D-02, 3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.522210 3 C s 70 -3.536048 7 C s
55 1.899885 6 C s 85 1.895685 8 C s
8 -1.469232 2 C s 38 -1.456895 4 C s
56 1.427050 6 C px 73 -1.397518 7 C pz
211 -1.321049 19 N s 86 -1.245744 8 C px
Vector 233 Occ=0.000000D+00 E= 3.062138D+00
MO Center= -2.3D-01, 5.1D-03, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.381242 3 C px 41 1.348272 4 C pz
88 -1.285407 8 C pz 9 1.266429 2 C px
56 -1.180934 6 C px 71 -1.160003 7 C px
91 1.085818 8 C dxz 44 1.066002 4 C dxz
26 0.856632 3 C pz 73 -0.717671 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.264806D+00
MO Center= -1.2D-01, 1.2D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.917644 2 C s 38 2.918209 4 C s
23 -2.719277 3 C s 55 -2.700801 6 C s
85 -2.700503 8 C s 70 2.102853 7 C s
73 1.690422 7 C pz 39 1.657591 4 C px
86 1.651201 8 C px 58 -1.512547 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.546189D+00
MO Center= -5.2D-01, 1.4D-01, 8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.794311 20 O s 241 2.788659 21 O s
136 2.648990 14 O s 181 2.640859 17 O s
55 -1.440909 6 C s 85 -1.443363 8 C s
151 1.413521 15 O s 196 1.409179 18 O s
211 -1.250940 19 N s 214 -1.249079 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.586102D+00
MO Center= 6.8D-01, -4.3D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.045317 14 O s 181 -3.059220 17 O s
151 2.896240 15 O s 196 -2.907487 18 O s
122 -1.555147 13 N px 121 -1.422816 13 N s
166 1.428314 16 N s 169 -1.287582 16 N pz
58 -1.182228 6 C pz 86 -1.144477 8 C px
Vector 237 Occ=0.000000D+00 E= 3.622328D+00
MO Center= -3.5D-01, 6.9D-02, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.998031 20 O s 241 3.001725 21 O s
136 -2.438556 14 O s 181 -2.428861 17 O s
211 -2.020711 19 N s 151 -1.875923 15 O s
196 -1.862800 18 O s 121 1.579735 13 N s
166 1.573889 16 N s 214 -1.093347 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.693600D+00
MO Center= 6.8D-01, -5.8D-02, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.096585 17 O s 196 4.088396 18 O s
136 4.062106 14 O s 151 -4.046139 15 O s
124 -2.144221 13 N pz 168 1.832938 16 N py
167 -1.768651 16 N px 123 -1.731052 13 N py
169 1.121651 16 N pz 182 -1.075260 17 O px
Vector 239 Occ=0.000000D+00 E= 3.704217D+00
MO Center= 7.9D-01, -2.5D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.242314 15 O s 196 4.199518 18 O s
136 -3.553488 14 O s 181 -3.511086 17 O s
124 2.076400 13 N pz 168 1.730119 16 N py
167 -1.676323 16 N px 123 1.667492 13 N py
169 1.067567 16 N pz 200 -1.048978 18 O dxx
Vector 240 Occ=0.000000D+00 E= 3.727736D+00
MO Center= -4.0D-01, 2.5D-02, 6.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.857691 19 N s 226 -2.037603 20 O s
241 -2.018773 21 O s 121 1.852153 13 N s
166 1.856730 16 N s 58 1.471453 6 C pz
8 -1.442959 2 C s 38 -1.448216 4 C s
86 -1.384007 8 C px 73 -1.244438 7 C pz
Vector 241 Occ=0.000000D+00 E= 3.790344D+00
MO Center= -2.2D-01, 2.1D-03, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.119815 20 O s 241 -4.123922 21 O s
212 -2.949009 19 N px 121 2.684960 13 N s
166 -2.677525 16 N s 24 2.160540 3 C px
86 -2.100549 8 C px 56 -1.844689 6 C px
214 -1.825878 19 N pz 8 -1.699140 2 C s
Vector 242 Occ=0.000000D+00 E= 3.844722D+00
MO Center= -7.8D-01, 5.8D-04, 1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.730186 19 N s 26 -2.944420 3 C pz
166 -1.978060 16 N s 86 1.962239 8 C px
121 -1.969727 13 N s 214 -1.905790 19 N pz
24 1.814156 3 C px 73 1.639944 7 C pz
70 1.585714 7 C s 215 -1.592560 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.865220D+00
MO Center= -1.0D+00, 2.6D-02, 1.6D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.165101 20 O s 241 -6.171243 21 O s
212 -4.524545 19 N px 24 3.435902 3 C px
214 -2.807555 19 N pz 26 2.114168 3 C pz
242 -2.052670 21 O px 229 -1.938260 20 O pz
41 1.893643 4 C pz 58 1.767561 6 C pz
Vector 244 Occ=0.000000D+00 E= 3.957858D+00
MO Center= -6.3D-02, 1.6D-02, 1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.329018 2 C s 34 1.328229 4 C s
66 1.317816 7 C s 19 1.147773 3 C s
51 1.133287 6 C s 81 1.133668 8 C s
77 -0.819947 7 C dyy 15 -0.794575 2 C dyy
45 -0.794072 4 C dyy 70 0.790377 7 C s
Vector 245 Occ=0.000000D+00 E= 4.006454D+00
MO Center= -2.2D-01, 1.0D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.748233 2 C s 34 -1.746696 4 C s
12 -1.152659 2 C dxx 51 -1.131333 6 C s
81 1.129687 8 C s 47 1.118457 4 C dzz
42 1.098650 4 C dxx 15 -1.084074 2 C dyy
45 1.083301 4 C dyy 17 -1.066796 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.015002D+00
MO Center= 1.7D-01, 9.9D-03, -2.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.821414 7 C s 19 -1.402408 3 C s
74 -1.143403 7 C dxx 79 -1.133559 7 C dzz
77 -1.103238 7 C dyy 151 -1.004491 15 O s
196 -1.006256 18 O s 4 -0.941969 2 C s
34 -0.945707 4 C s 8 -0.935982 2 C s
Vector 247 Occ=0.000000D+00 E= 4.168673D+00
MO Center= 9.7D-01, 1.9D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.077542 9 C s 96 2.190543 9 C s
109 -1.593369 9 C dzz 104 -1.555135 9 C dxx
107 -1.561017 9 C dyy 73 1.393452 7 C pz
26 -1.223771 3 C pz 56 -1.216317 6 C px
70 1.152871 7 C s 86 1.115810 8 C px
Vector 248 Occ=0.000000D+00 E= 4.253046D+00
MO Center= 7.0D-02, 1.2D-02, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.855543 2 C s 38 -1.855506 4 C s
51 1.661802 6 C s 81 -1.661767 8 C s
55 1.369981 6 C s 85 -1.369470 8 C s
64 -1.299538 6 C dzz 94 1.305218 8 C dzz
59 -1.262533 6 C dxx 89 1.254977 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304361D+00
MO Center= -2.7D-02, 2.5D-02, 4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.996339 3 C s 19 1.709116 3 C s
8 -1.663454 2 C s 38 -1.663047 4 C s
70 1.592314 7 C s 66 1.442617 7 C s
27 -1.384282 3 C dxx 32 -1.345192 3 C dzz
100 -1.270439 9 C s 26 -1.183250 3 C pz
Vector 250 Occ=0.000000D+00 E= 4.598654D+00
MO Center= 1.2D-02, 1.3D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.172517 2 C s 38 3.172259 4 C s
70 3.174814 7 C s 23 -3.142471 3 C s
55 -3.139170 6 C s 85 -3.138715 8 C s
39 1.429907 4 C px 26 1.308887 3 C pz
11 -1.255579 2 C pz 86 1.156478 8 C px
center of mass
--------------
x = -0.03019499 y = -0.00099540 z = 0.04852640
moments of inertia (a.u.)
------------------
3489.418483524460 196.969815185317 97.780907358117
196.969815185317 6597.987657531523 -68.491028883694
97.780907358117 -68.491028883694 3376.694615762327
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 0.311482 0.219065 0.219065 -0.126649
1 0 1 0 0.028401 -0.067685 -0.067685 0.163770
1 0 0 1 -0.500755 -0.348565 -0.348565 0.196376
2 2 0 0 -77.091323 -864.858891 -864.858891 1652.626459
2 1 1 0 1.819354 50.289335 50.289335 -98.759315
2 1 0 1 -2.140865 32.754398 32.754398 -67.649661
2 0 2 0 -65.360167 -67.621068 -67.621068 69.881968
2 0 1 1 -1.853874 -17.585472 -17.585472 33.317070
2 0 0 2 -75.198315 -901.417668 -901.417668 1727.637021
Line search:
step= 1.00 grad=-1.1D-02 hess= 8.3D-03 energy= -884.155742 mode=downhill
new step= 0.66 predicted energy= -884.156677
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.08453890 -0.03718594 2.34497052
2 C 6.0000 0.56690098 -0.02142572 1.38857895
3 C 6.0000 -0.82112701 0.02834108 1.32955175
4 C 6.0000 -1.49337727 0.08239789 0.11398077
5 H 1.0000 -2.57848740 0.14718849 0.07881956
6 C 6.0000 -0.73865993 0.05377945 -1.05659297
7 C 6.0000 0.67133645 -0.00501617 -1.08556099
8 C 6.0000 1.27542771 -0.04774797 0.18948579
9 C 6.0000 1.46572394 0.05829343 -2.36434768
10 H 1.0000 1.65385574 -0.95258291 -2.74988860
11 H 1.0000 0.92253199 0.60941058 -3.13829829
12 H 1.0000 2.43782002 0.53373717 -2.20066731
13 N 7.0000 2.75363632 -0.13642868 0.32135667
14 O 8.0000 3.27265699 0.52800531 1.22996760
15 O 8.0000 3.34565923 -0.88821132 -0.46810233
16 N 7.0000 -1.51894768 0.07909781 -2.32183780
17 O 8.0000 -2.51226349 0.82006069 -2.34887049
18 O 8.0000 -1.13168039 -0.66261288 -3.23769567
19 N 7.0000 -1.60156090 0.03645449 2.59157374
20 O 8.0000 -0.95757372 -0.01040298 3.65020184
21 O 8.0000 -2.83606707 0.08956387 2.48775871
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.6968046691
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0843668959 0.1084442789 0.1308355457
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 13.0 434
C 0.70 49 12.0 434
N 0.65 49 14.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 432.2
Time prior to 1st pass: 432.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1561930187 -1.98D+03 3.39D-04 2.49D-03 441.0
d= 0,ls=0.0,diis 2 -884.1565493700 -3.56D-04 1.21D-04 4.37D-04 449.8
d= 0,ls=0.0,diis 3 -884.1565092927 4.01D-05 8.20D-05 8.80D-04 459.0
d= 0,ls=0.0,diis 4 -884.1565938115 -8.45D-05 2.54D-05 5.77D-05 468.1
d= 0,ls=0.0,diis 5 -884.1565968009 -2.99D-06 1.41D-05 2.35D-05 477.3
d= 0,ls=0.0,diis 6 -884.1565990207 -2.22D-06 4.26D-06 2.54D-06 486.0
d= 0,ls=0.0,diis 7 -884.1565992698 -2.49D-07 1.59D-06 1.64D-07 495.2
Total DFT energy = -884.156599269804
One electron energy = -3376.754666772269
Coulomb energy = 1510.666295824785
Exchange-Corr. energy = -110.765032991468
Nuclear repulsion energy = 1092.696804669148
Numeric. integr. density = 116.000014963691
Total iterative time = 62.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883663D+01
MO Center= 6.5D-02, -7.2D-01, -2.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.849544 18 O s 146 0.513210 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883663D+01
MO Center= 2.1D+00, -8.3D-01, -1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.849549 15 O s 191 -0.513218 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883594D+01
MO Center= 3.3D+00, 5.3D-01, 1.2D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992339 14 O s 132 0.026944 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883593D+01
MO Center= -2.5D+00, 8.2D-01, -2.3D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992339 17 O s 177 0.026944 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883168D+01
MO Center= -9.6D-01, -1.0D-02, 3.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992503 20 O s 222 0.026813 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883165D+01
MO Center= -2.8D+00, 9.0D-02, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992503 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425767D+01
MO Center= 2.8D+00, -1.4D-01, 3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992471 13 N s 117 0.036255 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425766D+01
MO Center= -1.5D+00, 7.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992471 16 N s 162 0.036255 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425524D+01
MO Center= -1.6D+00, 3.6D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992487 19 N s 207 0.036283 19 N s
Vector 10 Occ=2.000000D+00 E=-1.000938D+01
MO Center= 2.0D-01, 6.6D-03, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.725971 6 C s 80 0.676368 8 C s
51 0.038948 6 C s 81 0.036291 8 C s
Vector 11 Occ=2.000000D+00 E=-1.000937D+01
MO Center= 3.4D-01, -5.7D-04, -3.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -0.726097 8 C s 50 0.676504 6 C s
81 -0.038885 8 C s 51 0.036225 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000468D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992362 3 C s 19 0.053302 3 C s
Vector 13 Occ=2.000000D+00 E=-9.998335D+00
MO Center= 6.7D-01, -5.0D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992309 7 C s 66 0.053288 7 C s
Vector 14 Occ=2.000000D+00 E=-9.977799D+00
MO Center= 5.6D-01, -2.1D-02, 1.4D+00, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.990349 2 C s 33 -0.063358 4 C s
4 0.053698 2 C s
Vector 15 Occ=2.000000D+00 E=-9.977796D+00
MO Center= -1.5D+00, 8.2D-02, 1.2D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.990351 4 C s 3 0.063376 2 C s
34 0.053713 4 C s 38 -0.025551 4 C s
Vector 16 Occ=2.000000D+00 E=-9.936168D+00
MO Center= 1.5D+00, 5.8D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992541 9 C s 96 0.053840 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152102D+00
MO Center= 7.2D-01, -4.2D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251424 13 N s 162 0.247004 16 N s
121 0.171794 13 N s 166 0.168595 16 N s
132 0.165784 14 O s 147 0.165624 15 O s
177 0.162856 17 O s 192 0.162699 18 O s
151 0.137062 15 O s 136 0.134010 14 O s
Vector 18 Occ=2.000000D+00 E=-1.151987D+00
MO Center= 6.3D-01, -3.8D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.250195 16 N s 117 0.245755 13 N s
166 -0.181480 16 N s 121 0.178442 13 N s
177 -0.165624 17 O s 192 -0.165648 18 O s
132 0.162698 14 O s 147 0.162720 15 O s
181 -0.137458 17 O s 196 -0.136886 18 O s
Vector 19 Occ=2.000000D+00 E=-1.148255D+00
MO Center= -1.7D+00, 3.8D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352717 19 N s 211 0.242583 19 N s
222 0.232274 20 O s 237 0.232262 21 O s
226 0.190068 20 O s 241 0.190044 21 O s
206 -0.164143 19 N s 238 0.129543 21 O px
225 -0.109567 20 O pz 221 -0.105821 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918599D-01
MO Center= 8.5D-01, -5.0D-02, -1.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.230223 14 O s 147 -0.230184 15 O s
136 0.217422 14 O s 151 -0.218459 15 O s
177 0.215463 17 O s 192 -0.215366 18 O s
181 0.203499 17 O s 196 -0.204460 18 O s
120 0.182472 13 N pz 119 0.150952 13 N py
Vector 21 Occ=2.000000D+00 E=-9.917484D-01
MO Center= 5.3D-01, -3.6D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 -0.229869 17 O s 192 0.230800 18 O s
196 0.217945 18 O s 181 -0.216746 17 O s
132 0.215087 14 O s 147 -0.216016 15 O s
151 -0.203927 15 O s 136 0.202790 14 O s
120 0.170618 13 N pz 164 -0.158166 16 N py
Vector 22 Occ=2.000000D+00 E=-9.881883D-01
MO Center= -1.8D+00, 3.8D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314866 20 O s 241 -0.314866 21 O s
222 0.313130 20 O s 237 -0.313123 21 O s
208 0.276424 19 N px 210 0.171061 19 N pz
221 -0.141472 20 O s 236 0.141470 21 O s
238 -0.128162 21 O px 225 -0.117730 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.693434D-01
MO Center= -3.0D-02, 1.3D-02, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184821 6 C s 81 0.184825 8 C s
66 0.178294 7 C s 19 0.174256 3 C s
4 0.160845 2 C s 34 0.160840 4 C s
55 0.131205 6 C s 85 0.131204 8 C s
23 0.122555 3 C s 50 -0.096076 6 C s
Vector 24 Occ=2.000000D+00 E=-7.930462D-01
MO Center= -2.9D-01, 1.8D-02, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262773 3 C s 66 -0.192628 7 C s
23 0.162183 3 C s 210 -0.161606 19 N pz
18 -0.131892 3 C s 70 -0.118881 7 C s
211 0.112767 19 N s 51 -0.108176 6 C s
81 -0.108148 8 C s 4 0.103751 2 C s
Vector 25 Occ=2.000000D+00 E=-7.882374D-01
MO Center= 2.2D-01, 1.5D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227761 6 C s 81 -0.227774 8 C s
118 0.179049 13 N px 165 0.153068 16 N pz
4 -0.150539 2 C s 34 0.150538 4 C s
55 0.141228 6 C s 85 -0.141235 8 C s
50 -0.113689 6 C s 80 0.113695 8 C s
Vector 26 Occ=2.000000D+00 E=-7.162767D-01
MO Center= 5.3D-01, 3.4D-02, -8.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.245200 9 C s 100 0.230356 9 C s
66 0.179144 7 C s 70 0.157179 7 C s
95 -0.130458 9 C s 210 -0.119966 19 N pz
52 0.116852 6 C px 211 0.117327 19 N s
118 0.108917 13 N px 84 -0.105709 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.840375D-01
MO Center= -2.0D-01, -3.5D-04, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.183128 19 N s 118 0.178576 13 N px
82 -0.173496 8 C px 210 0.172831 19 N pz
121 -0.162834 13 N s 166 -0.162801 16 N s
22 -0.161884 3 C pz 54 0.153701 6 C pz
165 -0.151376 16 N pz 207 -0.148946 19 N s
Vector 28 Occ=2.000000D+00 E=-6.739836D-01
MO Center= -1.1D-01, -5.2D-03, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235595 2 C s 34 -0.235604 4 C s
8 0.222903 2 C s 38 -0.222910 4 C s
20 0.169458 3 C px 121 -0.163669 13 N s
166 0.163683 16 N s 54 -0.161657 6 C pz
118 0.139030 13 N px 82 -0.133529 8 C px
Vector 29 Occ=2.000000D+00 E=-6.355247D-01
MO Center= 4.6D-01, 3.9D-02, -7.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277007 9 C s 96 0.245211 9 C s
211 -0.193422 19 N s 66 -0.162714 7 C s
52 -0.156110 6 C px 69 -0.156584 7 C pz
8 0.152394 2 C s 38 0.152382 4 C s
70 -0.144549 7 C s 84 0.134588 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.613066D-01
MO Center= 4.9D-01, 2.7D-02, -7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262768 13 N s 166 -0.262515 16 N s
136 -0.237731 14 O s 181 0.237527 17 O s
67 -0.194807 7 C px 151 -0.186907 15 O s
196 0.186669 18 O s 117 0.169111 13 N s
162 -0.168946 16 N s 55 0.164402 6 C s
Vector 31 Occ=2.000000D+00 E=-5.567058D-01
MO Center= -2.3D-01, -6.4D-02, 3.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.248550 19 N s 226 -0.200039 20 O s
241 -0.199967 21 O s 151 0.194271 15 O s
196 0.194507 18 O s 121 -0.188502 13 N s
166 -0.188849 16 N s 5 0.180702 2 C px
37 -0.170725 4 C pz 19 -0.160382 3 C s
Vector 32 Occ=2.000000D+00 E=-5.290543D-01
MO Center= -7.3D-01, 4.5D-02, 1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.262800 20 O s 241 0.262695 21 O s
211 -0.227396 19 N s 210 -0.184157 19 N pz
238 -0.176998 21 O px 223 0.171049 20 O px
136 0.157123 14 O s 181 0.157114 17 O s
222 0.146133 20 O s 237 0.146093 21 O s
Vector 33 Occ=2.000000D+00 E=-5.243664D-01
MO Center= 2.7D-01, -6.3D-02, -4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.174356 13 N pz 20 0.167960 3 C px
37 -0.166381 4 C pz 119 0.160624 13 N py
84 -0.159716 8 C pz 164 -0.158443 16 N py
52 -0.148332 6 C px 165 0.149070 16 N pz
5 -0.144901 2 C px 149 0.136777 15 O py
Vector 34 Occ=2.000000D+00 E=-5.082676D-01
MO Center= 2.6D-01, -2.1D-02, -4.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.211108 13 N py 163 0.209946 16 N px
164 0.195144 16 N py 150 -0.164657 15 O pz
120 -0.162995 13 N pz 134 0.158451 14 O py
179 0.157120 17 O py 193 0.140775 18 O px
70 -0.123031 7 C s 151 0.123106 15 O s
Vector 35 Occ=2.000000D+00 E=-5.019247D-01
MO Center= -1.5D+00, 5.1D-02, 2.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.472918 19 N py 213 0.244623 19 N py
239 0.238501 21 O py 224 0.236021 20 O py
21 0.133150 3 C py 243 0.122381 21 O py
228 0.121188 20 O py 181 -0.065221 17 O s
25 0.062261 3 C py 136 -0.061929 14 O s
Vector 36 Occ=2.000000D+00 E=-4.985555D-01
MO Center= 2.0D-01, 1.0D-02, -3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.241693 13 N px 165 0.201266 16 N pz
82 -0.182650 8 C px 7 -0.173034 2 C pz
54 -0.170282 6 C pz 136 -0.147901 14 O s
181 0.146326 17 O s 163 0.135500 16 N px
35 -0.132076 4 C px 151 -0.132497 15 O s
Vector 37 Occ=2.000000D+00 E=-4.925382D-01
MO Center= 9.6D-02, 8.4D-02, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.212737 16 N py 119 0.205583 13 N py
136 -0.181003 14 O s 181 -0.180933 17 O s
135 -0.173610 14 O pz 178 0.166369 17 O px
23 -0.153135 3 C s 5 0.149561 2 C px
118 0.148319 13 N px 165 -0.144026 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.872341D-01
MO Center= 5.2D-01, -7.3D-02, -8.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268706 13 N py 164 -0.268258 16 N py
151 0.214320 15 O s 196 -0.214426 18 O s
178 -0.190441 17 O px 136 -0.188671 14 O s
181 0.189089 17 O s 195 0.184179 18 O pz
150 -0.164886 15 O pz 135 -0.160039 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.796432D-01
MO Center= 2.1D-01, -9.1D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.199812 15 O s 196 0.199805 18 O s
120 0.189239 13 N pz 8 -0.162226 2 C s
38 -0.162222 4 C s 136 -0.155734 14 O s
181 -0.155765 17 O s 35 0.154653 4 C px
7 -0.148432 2 C pz 163 -0.141106 16 N px
Vector 40 Occ=2.000000D+00 E=-4.733214D-01
MO Center= -1.1D+00, 3.0D-02, 1.8D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.280676 20 O s 238 -0.280532 21 O px
241 0.280697 21 O s 208 0.266666 19 N px
225 -0.262154 20 O pz 210 0.165015 19 N pz
120 0.146707 13 N pz 222 -0.141457 20 O s
237 0.141468 21 O s 163 0.133507 16 N px
Vector 41 Occ=2.000000D+00 E=-4.659333D-01
MO Center= 3.1D-01, -7.7D-04, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.182531 7 C s 99 0.168127 9 C pz
210 0.156714 19 N pz 120 0.154136 13 N pz
7 0.146319 2 C pz 151 0.142039 15 O s
196 0.142044 18 O s 66 0.130041 7 C s
136 -0.130571 14 O s 181 -0.130548 17 O s
Vector 42 Occ=2.000000D+00 E=-4.531276D-01
MO Center= 2.1D-02, 4.6D-02, -3.1D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.199034 13 N pz 84 0.182297 8 C pz
163 -0.178307 16 N px 67 -0.170186 7 C px
37 0.164679 4 C pz 52 0.156951 6 C px
179 -0.156442 17 O py 238 -0.155069 21 O px
134 0.150044 14 O py 41 0.142308 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.189499D-01
MO Center= 9.0D-01, -8.4D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.323882 9 C py 68 0.244917 7 C py
110 -0.183082 10 H s 102 0.161353 9 C py
53 0.144923 6 C py 83 0.143836 8 C py
72 0.123952 7 C py 111 -0.122455 10 H s
6 0.098033 2 C py 36 0.096333 4 C py
Vector 44 Occ=2.000000D+00 E=-4.053755D-01
MO Center= -1.1D-01, 8.1D-02, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253206 4 C px 5 0.245680 2 C px
20 -0.236453 3 C px 97 0.177708 9 C px
1 0.164382 1 H s 48 -0.164379 5 H s
7 0.160834 2 C pz 9 0.150793 2 C px
37 0.147806 4 C pz 22 -0.146280 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.883365D-01
MO Center= 6.1D-01, 5.8D-02, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.311853 7 C pz 99 -0.286611 9 C pz
84 -0.200291 8 C pz 7 0.192453 2 C pz
67 -0.193239 7 C px 97 0.180770 9 C px
52 0.179314 6 C px 103 -0.159398 9 C pz
35 -0.148223 4 C px 37 0.134715 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.772172D-01
MO Center= 2.9D-01, -7.3D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270237 9 C py 21 -0.226034 3 C py
6 -0.209587 2 C py 36 -0.209584 4 C py
110 -0.176562 10 H s 83 -0.153475 8 C py
53 -0.152042 6 C py 102 0.137724 9 C py
25 -0.127533 3 C py 111 -0.127155 10 H s
Vector 47 Occ=2.000000D+00 E=-3.759389D-01
MO Center= 1.0D+00, 1.8D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.310283 9 C px 112 -0.198299 11 H s
114 0.198337 12 H s 99 0.192008 9 C pz
113 -0.160308 11 H s 115 0.160357 12 H s
35 -0.151621 4 C px 84 0.151186 8 C pz
101 0.151854 9 C px 67 -0.137296 7 C px
Vector 48 Occ=2.000000D+00 E=-3.092438D-01
MO Center= -5.0D-02, 5.1D-02, 8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -0.269829 8 C py 53 0.268199 6 C py
6 -0.243699 2 C py 36 0.241254 4 C py
87 -0.167431 8 C py 57 0.166035 6 C py
180 0.166596 17 O pz 10 -0.163979 2 C py
40 0.163670 4 C py 135 -0.129888 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.017784D-01
MO Center= 7.4D-01, -6.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.254140 15 O py 134 0.250208 14 O py
179 0.244987 17 O py 194 -0.243150 18 O py
150 0.223696 15 O pz 193 -0.215847 18 O px
135 -0.205805 14 O pz 153 -0.179646 15 O py
138 0.173215 14 O py 198 -0.172424 18 O py
Vector 50 Occ=2.000000D+00 E=-2.981326D-01
MO Center= 7.2D-01, -4.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.256017 15 O py 194 0.250312 18 O py
134 0.245378 14 O py 179 -0.238504 17 O py
135 -0.211715 14 O pz 150 0.206675 15 O pz
178 -0.186834 17 O px 153 -0.178550 15 O py
193 0.177098 18 O px 198 0.175019 18 O py
Vector 51 Occ=2.000000D+00 E=-2.955027D-01
MO Center= -1.7D+00, 3.1D-02, 2.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.456131 20 O py 239 -0.455981 21 O py
228 0.317422 20 O py 243 -0.317323 21 O py
53 0.077504 6 C py 83 -0.077749 8 C py
150 -0.070478 15 O pz 193 -0.070384 18 O px
216 0.068792 19 N dxy 57 0.064507 6 C py
Vector 52 Occ=2.000000D+00 E=-2.927829D-01
MO Center= 9.3D-02, -1.2D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.280801 3 C py 68 -0.234334 7 C py
25 0.178750 3 C py 148 -0.167910 15 O px
53 -0.160032 6 C py 72 -0.157167 7 C py
83 -0.156562 8 C py 193 0.151938 18 O px
98 0.139048 9 C py 6 0.122830 2 C py
Vector 53 Occ=2.000000D+00 E=-2.892870D-01
MO Center= -1.0D-01, 1.4D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.275049 14 O px 180 -0.265254 17 O pz
240 0.190471 21 O pz 137 0.188662 14 O px
148 0.189084 15 O px 184 -0.180450 17 O pz
195 -0.176821 18 O pz 21 0.163054 3 C py
225 0.157972 20 O pz 223 -0.138253 20 O px
Vector 54 Occ=2.000000D+00 E=-2.784490D-01
MO Center= -1.0D+00, 1.3D-01, 1.7D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.323673 21 O pz 225 0.284104 20 O pz
23 0.247404 3 C s 244 0.222397 21 O pz
223 -0.221005 20 O px 133 -0.207606 14 O px
229 0.199564 20 O pz 180 0.191570 17 O pz
22 0.168891 3 C pz 238 -0.156083 21 O px
Vector 55 Occ=2.000000D+00 E=-2.776559D-01
MO Center= 6.9D-01, -1.8D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.326360 15 O px 133 0.259639 14 O px
195 0.250113 18 O pz 152 0.232184 15 O px
193 0.225648 18 O px 180 0.217802 17 O pz
137 0.185487 14 O px 199 0.181913 18 O pz
82 0.166401 8 C px 184 0.154262 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639490D-01
MO Center= -1.3D+00, -1.3D-02, 1.8D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.444008 21 O pz 223 0.371470 20 O px
244 0.299064 21 O pz 227 0.254943 20 O px
148 -0.183199 15 O px 180 -0.161281 17 O pz
38 0.139188 4 C s 152 -0.125804 15 O px
184 -0.108885 17 O pz 193 0.106073 18 O px
Vector 57 Occ=2.000000D+00 E=-2.639167D-01
MO Center= 2.2D-01, -1.6D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.258172 20 O px 193 0.252207 18 O px
148 -0.228925 15 O px 133 0.198818 14 O px
180 -0.174424 17 O pz 197 0.174388 18 O px
227 -0.175249 20 O px 195 0.172377 18 O pz
240 -0.170744 21 O pz 152 -0.151398 15 O px
Vector 58 Occ=2.000000D+00 E=-2.583289D-01
MO Center= 4.7D-01, 1.0D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.303030 17 O pz 133 0.282940 14 O px
193 -0.216986 18 O px 184 0.205685 17 O pz
148 -0.199199 15 O px 137 0.191450 14 O px
134 -0.176950 14 O py 179 0.160281 17 O py
36 -0.157436 4 C py 6 0.155600 2 C py
Vector 59 Occ=0.000000D+00 E=-1.507487D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.310791 19 N py 68 0.292310 7 C py
224 -0.270488 20 O py 239 -0.270633 21 O py
72 0.268691 7 C py 228 -0.225175 20 O py
243 -0.225284 21 O py 213 0.217760 19 N py
25 0.181291 3 C py 10 -0.164087 2 C py
Vector 60 Occ=0.000000D+00 E=-1.461445D-01
MO Center= 3.6D-01, -3.0D-02, -5.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.235589 2 C py 10 0.235451 2 C py
40 -0.236537 4 C py 36 -0.235209 4 C py
119 -0.221618 13 N py 164 0.214883 16 N py
149 0.187826 15 O py 194 -0.185179 18 O py
120 0.184243 13 N pz 134 0.180651 14 O py
Vector 61 Occ=0.000000D+00 E=-1.364050D-01
MO Center= -2.1D-02, -1.4D-02, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.268326 19 N py 119 0.235377 13 N py
164 0.228948 16 N py 70 -0.221669 7 C s
224 -0.210372 20 O py 239 -0.210049 21 O py
213 0.200392 19 N py 123 0.198756 13 N py
120 -0.194919 13 N pz 168 0.195516 16 N py
Vector 62 Occ=0.000000D+00 E=-7.793364D-02
MO Center= 2.0D-01, 8.6D-03, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351311 6 C py 87 -0.350435 8 C py
53 0.325950 6 C py 83 -0.326317 8 C py
10 0.306881 2 C py 40 -0.304543 4 C py
6 0.246911 2 C py 36 -0.246135 4 C py
119 0.196666 13 N py 164 -0.189490 16 N py
Vector 63 Occ=0.000000D+00 E=-6.581039D-02
MO Center= -3.6D-01, -8.8D-03, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369937 3 C py 209 -0.353151 19 N py
72 0.349291 7 C py 21 0.342341 3 C py
68 0.314538 7 C py 213 -0.283587 19 N py
57 -0.220882 6 C py 87 -0.218848 8 C py
53 -0.210819 6 C py 83 -0.208690 8 C py
Vector 64 Occ=0.000000D+00 E= 8.645373D-03
MO Center= -1.1D-01, 2.5D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.771122 13 N s 166 0.771166 16 N s
211 0.680253 19 N s 55 -0.618750 6 C s
85 -0.618584 8 C s 2 0.546163 1 H s
49 0.546237 5 H s 100 0.478761 9 C s
23 -0.402759 3 C s 86 -0.316744 8 C px
Vector 65 Occ=0.000000D+00 E= 4.954583D-02
MO Center= -4.7D-02, -3.8D-02, 7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.494325 3 C py 10 0.453446 2 C py
111 0.453116 10 H s 40 0.450563 4 C py
87 -0.370071 8 C py 57 -0.365567 6 C py
21 -0.352076 3 C py 72 0.299219 7 C py
6 0.296009 2 C py 36 0.295564 4 C py
Vector 66 Occ=0.000000D+00 E= 6.415992D-02
MO Center= 2.3D-01, 6.5D-02, -3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.819622 13 N s 166 -0.821144 16 N s
2 0.747315 1 H s 49 -0.745188 5 H s
113 -0.551561 11 H s 115 0.553860 12 H s
39 -0.392602 4 C px 101 -0.372288 9 C px
9 -0.350029 2 C px 86 -0.334845 8 C px
Vector 67 Occ=0.000000D+00 E= 6.616461D-02
MO Center= 1.6D-01, 7.2D-02, -2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.346407 9 C s 211 -0.837890 19 N s
113 -0.571186 11 H s 115 -0.569277 12 H s
58 0.560034 6 C pz 49 -0.527497 5 H s
2 -0.524261 1 H s 111 -0.507689 10 H s
86 -0.504550 8 C px 11 0.490092 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.276841D-02
MO Center= 1.1D+00, -8.0D-02, -1.8D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.718313 9 C s 111 -1.128397 10 H s
113 -0.813473 11 H s 115 -0.814122 12 H s
121 -0.623308 13 N s 166 -0.624003 16 N s
103 -0.498296 9 C pz 211 0.479773 19 N s
70 -0.358927 7 C s 101 0.299643 9 C px
Vector 69 Occ=0.000000D+00 E= 1.051211D-01
MO Center= 1.2D+00, 3.4D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.209583 11 H s 115 -1.208809 12 H s
101 0.899563 9 C px 55 0.794992 6 C s
85 -0.794938 8 C s 121 0.565926 13 N s
166 -0.565138 16 N s 103 0.556720 9 C pz
11 -0.320922 2 C pz 97 0.288586 9 C px
Vector 70 Occ=0.000000D+00 E= 1.164613D-01
MO Center= -7.0D-01, 5.3D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.323125 1 H s 49 1.322358 5 H s
39 1.092113 4 C px 26 1.049991 3 C pz
211 -1.019868 19 N s 11 -0.935726 2 C pz
73 0.788027 7 C pz 86 0.733273 8 C px
24 -0.648713 3 C px 100 0.626771 9 C s
Vector 71 Occ=0.000000D+00 E= 1.270467D-01
MO Center= 1.4D+00, -2.9D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.432831 10 H s 102 1.230523 9 C py
113 -0.855321 11 H s 115 -0.855381 12 H s
70 0.659312 7 C s 98 0.419978 9 C py
72 -0.390384 7 C py 23 0.269289 3 C s
8 -0.236589 2 C s 38 -0.236888 4 C s
Vector 72 Occ=0.000000D+00 E= 1.341326D-01
MO Center= -3.4D-01, 5.2D-02, 5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.219910 1 H s 49 -1.220495 5 H s
8 -1.078464 2 C s 38 1.078307 4 C s
121 -0.829808 13 N s 166 0.830436 16 N s
55 -0.746971 6 C s 85 0.746567 8 C s
39 -0.601374 4 C px 11 -0.454289 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.527047D-01
MO Center= 5.0D-01, 4.4D-02, -8.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.825695 7 C s 23 1.565955 3 C s
103 -0.964756 9 C pz 55 -0.814044 6 C s
85 -0.814474 8 C s 100 -0.776986 9 C s
41 -0.667925 4 C pz 9 0.626770 2 C px
121 0.611632 13 N s 166 0.610913 16 N s
Vector 74 Occ=0.000000D+00 E= 1.759291D-01
MO Center= 3.4D-01, 2.2D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.750688 13 N px 121 0.741625 13 N s
166 -0.741451 16 N s 24 0.721438 3 C px
136 -0.635665 14 O s 181 0.635441 17 O s
169 0.587868 16 N pz 8 -0.579795 2 C s
38 0.580454 4 C s 41 0.543201 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.818499D-01
MO Center= -1.5D+00, 4.8D-02, 2.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.091745 19 N s 214 0.991239 19 N pz
70 0.950473 7 C s 226 -0.833774 20 O s
241 -0.833680 21 O s 26 0.799992 3 C pz
212 -0.612506 19 N px 242 -0.600792 21 O px
227 0.529576 20 O px 24 -0.496834 3 C px
Vector 76 Occ=0.000000D+00 E= 1.892535D-01
MO Center= 8.4D-01, -2.8D-03, -1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.372543 9 C s 70 -0.820299 7 C s
58 -0.763903 6 C pz 122 0.746890 13 N px
8 0.740846 2 C s 38 0.740490 4 C s
86 0.684104 8 C px 169 -0.664754 16 N pz
73 0.656229 7 C pz 121 0.603303 13 N s
Vector 77 Occ=0.000000D+00 E= 2.045311D-01
MO Center= -2.8D-01, 9.3D-02, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.206754 6 C s 85 1.207628 8 C s
11 1.171927 2 C pz 58 -1.099985 6 C pz
86 -1.028024 8 C px 39 0.929940 4 C px
41 -0.756213 4 C pz 8 -0.716732 2 C s
38 0.716353 4 C s 2 -0.656822 1 H s
Vector 78 Occ=0.000000D+00 E= 2.111861D-01
MO Center= 2.9D-01, 4.4D-03, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.804368 7 C pz 23 1.748796 3 C s
100 1.609529 9 C s 103 1.215323 9 C pz
71 -1.114032 7 C px 55 -1.098459 6 C s
85 -1.098742 8 C s 9 0.953738 2 C px
41 -0.926221 4 C pz 86 0.893288 8 C px
Vector 79 Occ=0.000000D+00 E= 2.407490D-01
MO Center= 9.3D-02, 1.7D-02, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.180722 6 C s 85 -2.178410 8 C s
71 1.169582 7 C px 41 0.930507 4 C pz
24 0.883582 3 C px 9 0.744760 2 C px
73 0.723209 7 C pz 11 -0.587358 2 C pz
101 -0.585230 9 C px 26 0.546503 3 C pz
Vector 80 Occ=0.000000D+00 E= 2.548110D-01
MO Center= 8.1D-02, 1.9D-03, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.764888 3 C s 55 -1.033647 6 C s
85 -1.036979 8 C s 41 -0.964725 4 C pz
9 0.807732 2 C px 70 -0.781633 7 C s
88 -0.707385 8 C pz 56 0.692592 6 C px
136 0.641717 14 O s 181 0.641777 17 O s
Vector 81 Occ=0.000000D+00 E= 2.663252D-01
MO Center= 8.6D-02, -1.3D-02, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.780625 13 N pz 212 -0.737412 19 N px
168 -0.709410 16 N py 136 -0.701253 14 O s
181 0.701223 17 O s 151 0.685909 15 O s
196 -0.685924 18 O s 123 0.677658 13 N py
167 0.640849 16 N px 226 0.572577 20 O s
Vector 82 Occ=0.000000D+00 E= 3.535979D-01
MO Center= -1.3D-01, 8.1D-02, 2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.371940 4 C pz 24 3.289699 3 C px
9 3.171810 2 C px 88 -2.683170 8 C pz
71 -2.629647 7 C px 56 -2.530445 6 C px
26 2.028498 3 C pz 73 -1.637488 7 C pz
212 -1.212120 19 N px 11 -1.197231 2 C pz
Vector 83 Occ=0.000000D+00 E= 3.553974D-01
MO Center= 3.3D-01, 4.5D-02, -5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.564279 2 C s 38 3.567770 4 C s
55 -2.580159 6 C s 85 -2.580234 8 C s
39 2.451298 4 C px 26 2.369920 3 C pz
11 -2.323894 2 C pz 23 -2.330273 3 C s
58 -2.326685 6 C pz 86 2.089239 8 C px
Vector 84 Occ=0.000000D+00 E= 3.623514D-01
MO Center= 2.9D-01, 1.8D-02, -4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.834388 7 C s 73 2.697434 7 C pz
23 -2.427505 3 C s 56 -2.384401 6 C px
86 2.166304 8 C px 71 -1.682284 7 C px
55 -1.579474 6 C s 85 -1.577700 8 C s
88 1.585555 8 C pz 100 1.426689 9 C s
Vector 85 Occ=0.000000D+00 E= 3.699307D-01
MO Center= -5.2D-01, -1.1D-04, 8.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.432039 2 C s 38 -2.431318 4 C s
88 -1.807317 8 C pz 71 -1.704547 7 C px
58 1.525630 6 C pz 56 -1.248522 6 C px
73 -1.056607 7 C pz 24 -0.979750 3 C px
212 0.914585 19 N px 11 -0.867570 2 C pz
Vector 86 Occ=0.000000D+00 E= 4.155925D-01
MO Center= 1.0D-02, -1.9D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.410854 7 C py 6 0.407189 2 C py
36 0.407297 4 C py 53 0.388255 6 C py
83 0.389020 8 C py 21 0.358698 3 C py
70 0.335390 7 C s 40 -0.306443 4 C py
10 -0.301687 2 C py 87 -0.300579 8 C py
Vector 87 Occ=0.000000D+00 E= 4.263232D-01
MO Center= 1.4D-02, 2.3D-01, -4.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.894020 7 C s 23 0.569170 3 C s
55 0.548398 6 C s 85 0.548101 8 C s
51 -0.486328 6 C s 81 -0.486285 8 C s
122 0.487258 13 N px 4 -0.470764 2 C s
34 -0.470779 4 C s 73 0.472833 7 C pz
Vector 88 Occ=0.000000D+00 E= 4.306297D-01
MO Center= 6.7D-01, -1.5D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.267558 6 C s 85 -1.266812 8 C s
58 -1.208304 6 C pz 86 -1.205370 8 C px
122 -1.017528 13 N px 169 -0.858790 16 N pz
167 -0.560074 16 N px 101 -0.539448 9 C px
71 0.536514 7 C px 82 0.377485 8 C px
Vector 89 Occ=0.000000D+00 E= 4.371835D-01
MO Center= -8.0D-01, -2.2D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.789685 3 C pz 214 1.250031 19 N pz
24 -1.108676 3 C px 23 0.852593 3 C s
8 0.839021 2 C s 38 0.838438 4 C s
212 -0.773308 19 N px 55 -0.694999 6 C s
85 -0.695611 8 C s 39 0.630310 4 C px
Vector 90 Occ=0.000000D+00 E= 4.590178D-01
MO Center= 5.0D-01, 1.7D-01, -8.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.857698 9 C py 98 -0.423811 9 C py
21 0.378740 3 C py 68 -0.328938 7 C py
26 -0.325049 3 C pz 110 0.308507 10 H s
8 -0.300581 2 C s 11 0.300246 2 C pz
38 -0.300659 4 C s 123 0.297530 13 N py
Vector 91 Occ=0.000000D+00 E= 4.717016D-01
MO Center= 3.6D-01, -7.5D-02, -5.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.114343 2 C s 38 1.114824 4 C s
11 -0.976392 2 C pz 55 -0.972117 6 C s
85 -0.972956 8 C s 39 0.814265 4 C px
26 0.755856 3 C pz 86 0.736275 8 C px
70 0.722308 7 C s 58 -0.651464 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.861005D-01
MO Center= -1.3D-01, -3.4D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.603770 2 C py 40 -0.606471 4 C py
6 -0.537019 2 C py 36 0.534257 4 C py
168 -0.386446 16 N py 88 -0.383143 8 C pz
123 0.372970 13 N py 53 0.365302 6 C py
83 -0.363523 8 C py 58 0.311103 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.024038D-01
MO Center= 2.0D-01, -3.8D-03, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.668489 6 C px 88 1.448056 8 C pz
9 -1.109093 2 C px 71 1.102186 7 C px
41 -1.030324 4 C pz 101 -0.907070 9 C px
86 0.857918 8 C px 24 -0.850059 3 C px
8 0.707111 2 C s 38 -0.706696 4 C s
Vector 94 Occ=0.000000D+00 E= 5.335333D-01
MO Center= -3.9D-02, -1.0D-01, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.796919 3 C s 102 -0.636061 9 C py
55 0.587046 6 C s 85 0.585005 8 C s
70 -0.492601 7 C s 38 -0.454065 4 C s
8 -0.451804 2 C s 57 0.416260 6 C py
87 0.408722 8 C py 82 -0.357734 8 C px
Vector 95 Occ=0.000000D+00 E= 5.363075D-01
MO Center= -3.5D-01, 1.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.550875 7 C px 88 1.204169 8 C pz
56 1.129670 6 C px 73 0.960898 7 C pz
24 -0.939332 3 C px 101 -0.770094 9 C px
9 -0.613251 2 C px 41 -0.591702 4 C pz
26 -0.582411 3 C pz 85 -0.503843 8 C s
Vector 96 Occ=0.000000D+00 E= 5.396553D-01
MO Center= -1.9D-01, 2.0D-01, 3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.848521 3 C s 70 -0.774065 7 C s
55 0.652604 6 C s 85 0.645530 8 C s
102 0.477727 9 C py 57 -0.419860 6 C py
87 -0.410986 8 C py 8 -0.402505 2 C s
38 -0.395693 4 C s 82 -0.396741 8 C px
Vector 97 Occ=0.000000D+00 E= 5.583503D-01
MO Center= 6.2D-02, -6.7D-03, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.669920 2 C py 40 -0.658223 4 C py
87 -0.637219 8 C py 57 0.620356 6 C py
55 -0.579572 6 C s 85 0.579790 8 C s
88 0.415990 8 C pz 41 -0.410172 4 C pz
53 -0.402157 6 C py 24 -0.398348 3 C px
Vector 98 Occ=0.000000D+00 E= 5.685034D-01
MO Center= 1.4D-01, 5.0D-02, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.050073 16 N py 123 -1.011672 13 N py
25 0.984172 3 C py 70 0.796096 7 C s
10 -0.757676 2 C py 40 -0.750413 4 C py
124 -0.707988 13 N pz 151 -0.639429 15 O s
196 -0.639972 18 O s 167 0.617075 16 N px
Vector 99 Occ=0.000000D+00 E= 6.066188D-01
MO Center= 2.0D-01, 5.7D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.694464 3 C s 41 -1.218115 4 C pz
70 -1.168757 7 C s 9 1.147242 2 C px
56 1.076427 6 C px 122 -0.941918 13 N px
169 0.903065 16 N pz 88 -0.798697 8 C pz
214 0.672203 19 N pz 86 -0.659062 8 C px
Vector 100 Occ=0.000000D+00 E= 6.073925D-01
MO Center= 7.6D-01, -4.1D-01, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.388424 7 C px 101 -1.584823 9 C px
56 1.491934 6 C px 73 1.485858 7 C pz
88 1.355473 8 C pz 55 1.091033 6 C s
85 -1.068869 8 C s 103 -0.987212 9 C pz
9 -0.940309 2 C px 24 -0.931555 3 C px
Vector 101 Occ=0.000000D+00 E= 6.244752D-01
MO Center= 5.4D-01, 5.5D-02, -8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.100881 7 C px 122 -1.035891 13 N px
58 -0.913837 6 C pz 24 0.896761 3 C px
167 -0.845029 16 N px 55 0.784836 6 C s
85 -0.784192 8 C s 86 -0.757110 8 C px
169 -0.721454 16 N pz 9 0.709316 2 C px
Vector 102 Occ=0.000000D+00 E= 6.317408D-01
MO Center= -5.1D-01, 2.2D-01, 8.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.071176 8 C pz 56 1.044680 6 C px
70 -0.938894 7 C s 11 -0.924480 2 C pz
41 -0.786536 4 C pz 55 -0.775316 6 C s
85 -0.777677 8 C s 214 0.766458 19 N pz
102 -0.712479 9 C py 38 0.690175 4 C s
Vector 103 Occ=0.000000D+00 E= 6.354445D-01
MO Center= -2.2D-01, -2.1D-01, 3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.033324 7 C s 211 0.768267 19 N s
103 -0.641826 9 C pz 23 -0.588722 3 C s
73 -0.563566 7 C pz 102 0.564697 9 C py
214 0.544423 19 N pz 101 0.426113 9 C px
19 0.380527 3 C s 66 -0.380747 7 C s
Vector 104 Occ=0.000000D+00 E= 6.525142D-01
MO Center= 7.4D-01, -2.9D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.585529 7 C pz 103 1.260265 9 C pz
71 -0.989007 7 C px 101 -0.781891 9 C px
55 -0.743123 6 C s 85 -0.741933 8 C s
56 -0.727224 6 C px 88 0.730080 8 C pz
66 0.532813 7 C s 211 0.525001 19 N s
Vector 105 Occ=0.000000D+00 E= 6.860850D-01
MO Center= -2.1D-01, -7.2D-02, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.692110 2 C s 38 -1.687657 4 C s
24 -1.598019 3 C px 212 1.514696 19 N px
168 -1.307475 16 N py 58 1.258907 6 C pz
123 1.256822 13 N py 124 1.257415 13 N pz
39 -1.220089 4 C px 88 -1.113114 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.929215D-01
MO Center= -2.2D-01, 2.8D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.810408 7 C s 56 -2.527334 6 C px
88 2.482687 8 C pz 124 -1.502055 13 N pz
23 -1.461416 3 C s 8 -1.397437 2 C s
38 -1.393374 4 C s 211 1.322230 19 N s
41 1.291212 4 C pz 167 1.196184 16 N px
Vector 107 Occ=0.000000D+00 E= 6.978608D-01
MO Center= -6.5D-01, 7.3D-02, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.325858 3 C px 212 -1.827732 19 N px
26 1.445885 3 C pz 9 1.290618 2 C px
38 1.143493 4 C s 8 -1.130566 2 C s
214 -1.130537 19 N pz 41 1.050597 4 C pz
168 -0.946674 16 N py 242 -0.946103 21 O px
Vector 108 Occ=0.000000D+00 E= 7.036274D-01
MO Center= 1.4D-01, -4.6D-02, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.524958 7 C py 23 1.249651 3 C s
25 -1.144189 3 C py 57 -1.138024 6 C py
87 -1.085805 8 C py 40 0.928317 4 C py
10 0.896544 2 C py 102 -0.893286 9 C py
41 -0.780550 4 C pz 55 -0.728031 6 C s
Vector 109 Occ=0.000000D+00 E= 7.115857D-01
MO Center= -4.1D-01, -1.1D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.917740 3 C py 213 -0.866313 19 N py
23 -0.776904 3 C s 70 0.721765 7 C s
39 0.658382 4 C px 87 -0.634358 8 C py
55 -0.596312 6 C s 85 -0.597188 8 C s
102 -0.597400 9 C py 57 -0.587839 6 C py
Vector 110 Occ=0.000000D+00 E= 7.203672D-01
MO Center= 3.8D-01, 1.1D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.862603 8 C pz 56 1.637479 6 C px
24 -1.321074 3 C px 41 -1.099409 4 C pz
124 -1.024437 13 N pz 58 -0.925010 6 C pz
11 0.900240 2 C pz 26 -0.827998 3 C pz
167 -0.817289 16 N px 9 -0.769877 2 C px
Vector 111 Occ=0.000000D+00 E= 7.212819D-01
MO Center= -6.2D-01, 5.0D-02, 9.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.405896 3 C s 39 -2.854634 4 C px
11 2.309085 2 C pz 86 -1.981565 8 C px
55 1.876367 6 C s 85 1.870576 8 C s
73 -1.797980 7 C pz 9 1.735925 2 C px
26 -1.704461 3 C pz 58 1.704569 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.364386D-01
MO Center= 3.4D-01, 6.3D-02, -5.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.599462 6 C s 85 -2.598861 8 C s
71 1.918352 7 C px 8 -1.668465 2 C s
38 1.667637 4 C s 24 1.360151 3 C px
88 1.284044 8 C pz 73 1.187476 7 C pz
11 -1.056772 2 C pz 121 1.050052 13 N s
Vector 113 Occ=0.000000D+00 E= 7.566674D-01
MO Center= -5.4D-01, 8.1D-02, 9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.753164 6 C s 85 -1.717377 8 C s
9 1.648850 2 C px 212 1.335363 19 N px
39 1.322105 4 C px 166 -1.307735 16 N s
121 1.296612 13 N s 86 -1.221949 8 C px
2 -1.197627 1 H s 41 1.174326 4 C pz
Vector 114 Occ=0.000000D+00 E= 7.585596D-01
MO Center= 8.8D-01, -5.7D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.514285 8 C s 55 1.477143 6 C s
11 1.247143 2 C pz 39 -1.109693 4 C px
26 -1.053551 3 C pz 211 0.876123 19 N s
102 -0.798122 9 C py 49 -0.741997 5 H s
111 -0.744300 10 H s 2 -0.715625 1 H s
Vector 115 Occ=0.000000D+00 E= 7.828391D-01
MO Center= 6.5D-03, 2.8D-01, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.354761 2 C pz 55 2.323611 6 C s
85 2.326761 8 C s 39 -2.239229 4 C px
26 -1.866318 3 C pz 211 1.460024 19 N s
2 -1.291126 1 H s 49 -1.292135 5 H s
8 -1.274018 2 C s 38 -1.274557 4 C s
Vector 116 Occ=0.000000D+00 E= 7.892695D-01
MO Center= 6.4D-01, -5.9D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.849127 13 N s 166 -0.850640 16 N s
153 -0.603936 15 O py 198 0.602004 18 O py
183 -0.573245 17 O py 11 0.563352 2 C pz
138 0.541369 14 O py 24 -0.519403 3 C px
39 0.506387 4 C px 2 -0.495917 1 H s
Vector 117 Occ=0.000000D+00 E= 8.090007D-01
MO Center= -2.0D-01, -3.7D-03, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.119808 3 C s 39 -1.740511 4 C px
86 -1.747005 8 C px 73 -1.691196 7 C pz
70 -1.603747 7 C s 56 1.430222 6 C px
11 1.315384 2 C pz 26 -1.274888 3 C pz
9 1.256599 2 C px 58 1.262443 6 C pz
Vector 118 Occ=0.000000D+00 E= 8.219308D-01
MO Center= 7.1D-01, -4.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.324726 7 C s 111 -1.151204 10 H s
23 -0.941606 3 C s 88 0.876036 8 C pz
72 -0.742301 7 C py 56 -0.725418 6 C px
57 0.674407 6 C py 110 0.670277 10 H s
87 0.639827 8 C py 168 -0.604853 16 N py
Vector 119 Occ=0.000000D+00 E= 8.456193D-01
MO Center= 7.8D-01, 1.7D-01, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.973897 3 C px 55 1.908140 6 C s
85 -1.910522 8 C s 41 1.564026 4 C pz
9 1.466904 2 C px 8 -1.257909 2 C s
38 1.257311 4 C s 26 1.222548 3 C pz
124 -0.825389 13 N pz 113 0.814236 11 H s
Vector 120 Occ=0.000000D+00 E= 8.572899D-01
MO Center= 1.4D-01, -1.2D-01, -2.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.001237 7 C s 100 -1.539940 9 C s
23 -1.408732 3 C s 88 1.256724 8 C pz
38 -1.056313 4 C s 8 -1.036737 2 C s
56 -0.982961 6 C px 58 0.979227 6 C pz
41 0.833109 4 C pz 55 0.674066 6 C s
Vector 121 Occ=0.000000D+00 E= 8.601864D-01
MO Center= -8.4D-01, 3.5D-02, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.967191 8 C pz 56 0.709827 6 C px
168 0.649046 16 N py 136 0.639132 14 O s
123 -0.633508 13 N py 181 -0.635728 17 O s
124 -0.625903 13 N pz 243 0.614351 21 O py
228 -0.610065 20 O py 58 -0.511230 6 C pz
Vector 122 Occ=0.000000D+00 E= 8.680506D-01
MO Center= 4.6D-01, -1.2D-01, -8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.302441 3 C s 124 -1.016282 13 N pz
168 -0.940465 16 N py 181 0.910331 17 O s
136 0.896520 14 O s 123 -0.887688 13 N py
70 0.882195 7 C s 196 -0.857292 18 O s
151 -0.845576 15 O s 167 0.830547 16 N px
Vector 123 Occ=0.000000D+00 E= 8.734780D-01
MO Center= 1.8D-01, 9.0D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -0.780373 8 C pz 124 0.779355 13 N pz
58 0.774158 6 C pz 167 0.739431 16 N px
136 -0.719905 14 O s 181 0.706447 17 O s
168 -0.690812 16 N py 115 0.674966 12 H s
113 -0.669235 11 H s 71 -0.654748 7 C px
Vector 124 Occ=0.000000D+00 E= 8.811454D-01
MO Center= -1.1D-01, -4.5D-02, 1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.297294 8 C pz 56 1.986249 6 C px
8 -1.930463 2 C s 38 1.934179 4 C s
71 1.795701 7 C px 11 1.147843 2 C pz
58 -1.144288 6 C pz 73 1.107137 7 C pz
55 1.026368 6 C s 85 -1.023681 8 C s
Vector 125 Occ=0.000000D+00 E= 8.905644D-01
MO Center= 9.3D-01, -1.2D-01, -1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.141053 9 C s 23 0.973334 3 C s
70 0.975361 7 C s 113 -0.847454 11 H s
115 -0.848862 12 H s 9 0.804230 2 C px
136 0.686842 14 O s 181 0.687250 17 O s
124 -0.646204 13 N pz 167 0.648815 16 N px
Vector 126 Occ=0.000000D+00 E= 9.124505D-01
MO Center= -4.6D-01, 2.0D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.856675 7 C px 88 2.729537 8 C pz
56 2.209044 6 C px 41 -2.003531 4 C pz
58 -1.932657 6 C pz 73 1.938465 7 C pz
11 1.578064 2 C pz 24 -1.514401 3 C px
85 -1.059414 8 C s 9 -1.029087 2 C px
Vector 127 Occ=0.000000D+00 E= 9.127772D-01
MO Center= -7.8D-01, 1.5D-01, 1.7D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.653978 19 N s 23 1.540831 3 C s
55 -1.277339 6 C s 9 1.082869 2 C px
11 -0.995547 2 C pz 85 -0.987240 8 C s
226 -0.970504 20 O s 71 -0.938749 7 C px
241 -0.832114 21 O s 41 -0.804282 4 C pz
Vector 128 Occ=0.000000D+00 E= 9.204332D-01
MO Center= -1.5D+00, 1.1D-02, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.130785 19 N py 243 -0.928145 21 O py
228 -0.918388 20 O py 55 0.670024 6 C s
85 0.670771 8 C s 11 0.569743 2 C pz
224 0.530356 20 O py 239 0.532761 21 O py
39 -0.462809 4 C px 25 -0.432828 3 C py
Vector 129 Occ=0.000000D+00 E= 9.610821D-01
MO Center= 4.0D-01, 2.5D-01, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.538576 9 C s 39 1.066815 4 C px
11 -1.059708 2 C pz 124 0.839496 13 N pz
55 -0.800794 6 C s 85 -0.800745 8 C s
121 -0.702810 13 N s 166 -0.703561 16 N s
151 0.673565 15 O s 196 0.673248 18 O s
Vector 130 Occ=0.000000D+00 E= 9.778988D-01
MO Center= -2.9D-01, 1.9D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.721751 7 C s 100 -1.892567 9 C s
26 1.348719 3 C pz 86 1.340792 8 C px
39 1.333974 4 C px 85 -1.174656 8 C s
55 -1.160365 6 C s 11 -1.151641 2 C pz
73 1.150901 7 C pz 166 -1.149835 16 N s
Vector 131 Occ=0.000000D+00 E= 9.890647D-01
MO Center= -1.9D-01, 3.8D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.836995 6 C s 85 -1.824490 8 C s
11 -1.581298 2 C pz 24 1.478868 3 C px
41 1.314608 4 C pz 39 -1.127028 4 C px
2 1.059659 1 H s 49 -1.063596 5 H s
8 -1.026249 2 C s 38 1.023896 4 C s
Vector 132 Occ=0.000000D+00 E= 9.907609D-01
MO Center= 3.0D-01, 1.5D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.216078 9 C s 122 1.065813 13 N px
73 1.041993 7 C pz 23 -1.019677 3 C s
167 -0.925474 16 N px 214 -0.791485 19 N pz
169 -0.737661 16 N pz 211 -0.696438 19 N s
226 0.684520 20 O s 241 0.683579 21 O s
Vector 133 Occ=0.000000D+00 E= 9.956861D-01
MO Center= 6.2D-01, -3.3D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.040517 6 C s 85 -2.039191 8 C s
71 1.925213 7 C px 88 1.705602 8 C pz
58 -1.287945 6 C pz 56 1.259026 6 C px
73 1.188802 7 C pz 121 0.836688 13 N s
166 -0.834141 16 N s 124 -0.644744 13 N pz
Vector 134 Occ=0.000000D+00 E= 1.017337D+00
MO Center= -5.9D-01, -2.4D-03, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.601873 6 C px 38 2.344242 4 C s
88 1.686520 8 C pz 8 -1.658607 2 C s
55 -1.446533 6 C s 85 1.393038 8 C s
41 -1.335680 4 C pz 9 -1.229837 2 C px
169 1.207560 16 N pz 71 1.152120 7 C px
Vector 135 Occ=0.000000D+00 E= 1.017462D+00
MO Center= 1.3D+00, -2.6D-01, -5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.377672 8 C pz 70 2.056668 7 C s
8 -1.673550 2 C s 100 1.323185 9 C s
73 1.255396 7 C pz 124 -1.089457 13 N pz
122 0.967698 13 N px 56 -0.860204 6 C px
166 -0.777286 16 N s 169 -0.756969 16 N pz
Vector 136 Occ=0.000000D+00 E= 1.035326D+00
MO Center= 6.0D-01, -4.3D-02, -9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.377302 7 C px 73 1.434721 7 C pz
88 1.133128 8 C pz 56 1.082053 6 C px
166 0.985355 16 N s 121 -0.969400 13 N s
55 0.900401 6 C s 85 -0.897769 8 C s
101 -0.867795 9 C px 122 0.780686 13 N px
Vector 137 Occ=0.000000D+00 E= 1.039764D+00
MO Center= 5.1D-01, -9.0D-02, -8.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.630871 3 C s 73 -2.314377 7 C pz
86 -1.918587 8 C px 100 -1.792827 9 C s
58 1.563123 6 C pz 39 -1.434212 4 C px
71 1.416173 7 C px 9 1.364293 2 C px
56 1.109970 6 C px 38 -0.951209 4 C s
Vector 138 Occ=0.000000D+00 E= 1.055859D+00
MO Center= 2.7D-01, -1.7D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.839463 13 N s 166 -1.838958 16 N s
8 1.769355 2 C s 38 -1.777335 4 C s
136 -1.202752 14 O s 181 1.203860 17 O s
151 -0.938165 15 O s 196 0.936780 18 O s
88 -0.922688 8 C pz 167 0.841454 16 N px
Vector 139 Occ=0.000000D+00 E= 1.085982D+00
MO Center= 3.5D-02, 6.4D-02, -4.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.923885 16 N s 121 2.889551 13 N s
86 -2.114607 8 C px 58 1.992292 6 C pz
122 -1.432202 13 N px 214 -1.257825 19 N pz
55 -1.165115 6 C s 241 1.159675 21 O s
85 -1.151996 8 C s 226 1.157555 20 O s
Vector 140 Occ=0.000000D+00 E= 1.087446D+00
MO Center= -1.2D-01, -6.2D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.329950 13 N s 166 1.243462 16 N s
58 1.209506 6 C pz 71 -1.092387 7 C px
86 1.082497 8 C px 8 1.015055 2 C s
38 -0.976816 4 C s 151 0.763792 15 O s
196 -0.749492 18 O s 88 -0.689547 8 C pz
Vector 141 Occ=0.000000D+00 E= 1.088860D+00
MO Center= 2.3D-01, -8.2D-03, -3.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.484220 7 C s 8 -3.190616 2 C s
38 -3.194041 4 C s 88 2.989415 8 C pz
56 -2.812173 6 C px 41 1.359614 4 C pz
23 1.322451 3 C s 9 -1.208455 2 C px
100 -1.126580 9 C s 58 1.064033 6 C pz
Vector 142 Occ=0.000000D+00 E= 1.148771D+00
MO Center= -4.5D-01, 9.2D-02, 7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.064169 8 C pz 56 4.922451 6 C px
41 -4.529133 4 C pz 24 -4.084835 3 C px
9 -3.961086 2 C px 71 3.788046 7 C px
26 -2.532147 3 C pz 73 2.336247 7 C pz
11 2.226601 2 C pz 121 -1.689584 13 N s
Vector 143 Occ=0.000000D+00 E= 1.159008D+00
MO Center= -2.0D-01, -1.1D-01, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.519576 3 C s 214 1.787896 19 N pz
55 -1.705293 6 C s 85 -1.695050 8 C s
166 1.656504 16 N s 121 1.631131 13 N s
73 1.353470 7 C pz 9 1.260044 2 C px
211 -1.258677 19 N s 41 -1.163963 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.165844D+00
MO Center= 2.4D-01, -1.0D-01, -3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.149730 7 C px 88 3.142554 8 C pz
58 -2.841953 6 C pz 121 2.633220 13 N s
166 -2.620364 16 N s 85 -2.303962 8 C s
55 2.289535 6 C s 9 -2.099961 2 C px
56 2.104544 6 C px 73 1.954782 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184029D+00
MO Center= -1.1D+00, 8.0D-03, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.118869 3 C s 55 -0.803768 6 C s
85 -0.770739 8 C s 219 -0.753959 19 N dyz
211 -0.739647 19 N s 70 0.724087 7 C s
31 0.646981 3 C dyz 73 0.637870 7 C pz
214 0.640804 19 N pz 9 0.580826 2 C px
Vector 146 Occ=0.000000D+00 E= 1.219490D+00
MO Center= 1.9D-01, 4.1D-02, -3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.839017 3 C s 121 -2.054224 13 N s
166 -2.057787 16 N s 70 1.931675 7 C s
73 1.905928 7 C pz 38 -1.808836 4 C s
136 1.798508 14 O s 181 1.802266 17 O s
8 -1.780540 2 C s 151 1.618226 15 O s
Vector 147 Occ=0.000000D+00 E= 1.252981D+00
MO Center= -6.0D-01, 6.7D-02, 9.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.768527 3 C px 8 -4.169471 2 C s
38 4.170291 4 C s 26 2.947787 3 C pz
41 1.718621 4 C pz 212 -1.438618 19 N px
9 1.393544 2 C px 136 1.079032 14 O s
181 -1.074032 17 O s 11 -1.054345 2 C pz
Vector 148 Occ=0.000000D+00 E= 1.280560D+00
MO Center= -3.4D-01, 2.7D-02, 5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.804138 6 C s 85 -2.809349 8 C s
8 2.533636 2 C s 38 -2.536369 4 C s
39 -2.282626 4 C px 86 1.893840 8 C px
11 -1.756627 2 C pz 56 1.677817 6 C px
9 -1.601222 2 C px 121 -1.485262 13 N s
Vector 149 Occ=0.000000D+00 E= 1.287563D+00
MO Center= -8.7D-01, -4.8D-02, 1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.241509 2 C s 38 -2.237951 4 C s
85 -1.711120 8 C s 55 1.702404 6 C s
86 1.678642 8 C px 39 -1.496220 4 C px
24 -1.358936 3 C px 58 1.300934 6 C pz
121 -1.185236 13 N s 166 1.182927 16 N s
Vector 150 Occ=0.000000D+00 E= 1.299240D+00
MO Center= 1.9D-01, -1.5D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.264486 9 C s 211 -2.310841 19 N s
23 2.166028 3 C s 73 1.985826 7 C pz
26 1.920616 3 C pz 151 1.332693 15 O s
196 1.339174 18 O s 71 -1.237477 7 C px
214 1.226101 19 N pz 24 -1.171142 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319902D+00
MO Center= 3.0D-01, 4.7D-02, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.568309 19 N s 26 2.341333 3 C pz
39 1.470993 4 C px 24 -1.443858 3 C px
11 -1.238106 2 C pz 9 -0.817373 2 C px
136 -0.716247 14 O s 181 -0.718061 17 O s
88 0.658692 8 C pz 56 -0.617907 6 C px
Vector 152 Occ=0.000000D+00 E= 1.327969D+00
MO Center= 6.4D-01, -4.2D-02, -1.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.236133 7 C s 55 -1.491867 6 C s
85 -1.482460 8 C s 136 -1.487153 14 O s
181 -1.487508 17 O s 121 1.438053 13 N s
166 1.437958 16 N s 100 1.299513 9 C s
23 -1.008436 3 C s 88 0.984953 8 C pz
Vector 153 Occ=0.000000D+00 E= 1.330253D+00
MO Center= 4.9D-01, 7.4D-02, -7.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.164686 2 C s 38 -2.165479 4 C s
24 -1.196367 3 C px 85 -1.194592 8 C s
55 1.188162 6 C s 151 -1.051883 15 O s
196 1.055127 18 O s 121 0.937193 13 N s
166 -0.932689 16 N s 88 -0.857781 8 C pz
Vector 154 Occ=0.000000D+00 E= 1.340810D+00
MO Center= -6.7D-01, 2.8D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.615176 4 C dxy 86 0.578837 8 C px
28 -0.564767 3 C dxy 13 0.557749 2 C dxy
58 0.545094 6 C pz 136 -0.460764 14 O s
181 0.457031 17 O s 16 0.412236 2 C dyz
216 0.413025 19 N dxy 75 0.364741 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.378079D+00
MO Center= -1.7D-01, 4.5D-02, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.783542 7 C s 26 -3.944061 3 C pz
211 3.761137 19 N s 56 -2.536720 6 C px
24 2.437050 3 C px 73 2.199694 7 C pz
86 1.910171 8 C px 88 1.898090 8 C pz
38 -1.791242 4 C s 8 -1.782305 2 C s
Vector 156 Occ=0.000000D+00 E= 1.381248D+00
MO Center= 1.4D-01, 3.4D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.572604 2 C s 38 -3.568138 4 C s
24 -2.864544 3 C px 136 2.117294 14 O s
181 -2.115890 17 O s 26 -1.765388 3 C pz
9 -1.453173 2 C px 121 -1.245549 13 N s
166 1.247278 16 N s 41 -1.227837 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.445991D+00
MO Center= 4.9D-01, -2.1D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.628721 8 C px 58 2.937332 6 C pz
151 -2.776642 15 O s 196 2.778880 18 O s
56 2.256856 6 C px 169 2.068075 16 N pz
122 2.052366 13 N px 8 1.737607 2 C s
38 -1.732663 4 C s 39 -1.712594 4 C px
Vector 158 Occ=0.000000D+00 E= 1.448622D+00
MO Center= -6.8D-01, 2.3D-02, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255963 3 C s 211 -3.138608 19 N s
226 2.890021 20 O s 241 2.893291 21 O s
100 -1.872900 9 C s 9 1.736842 2 C px
41 -1.648370 4 C pz 8 -1.440376 2 C s
38 -1.442024 4 C s 26 -1.309340 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.488477D+00
MO Center= 2.4D-01, 3.9D-02, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.922234 8 C pz 58 2.790319 6 C pz
8 2.729962 2 C s 38 -2.731596 4 C s
136 -2.697301 14 O s 181 2.695653 17 O s
124 2.466156 13 N pz 167 2.234862 16 N px
56 -1.855382 6 C px 151 1.804378 15 O s
Vector 160 Occ=0.000000D+00 E= 1.515654D+00
MO Center= 6.4D-01, -7.7D-03, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.517199 9 C s 70 -3.240076 7 C s
73 3.163296 7 C pz 58 -2.475886 6 C pz
136 -2.468143 14 O s 181 -2.466744 17 O s
71 -1.963858 7 C px 86 1.946746 8 C px
167 -1.754654 16 N px 88 -1.626123 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.548976D+00
MO Center= 5.8D-01, -1.6D-01, -9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.804200 7 C s 56 -3.676816 6 C px
88 3.034428 8 C pz 73 3.015622 7 C pz
151 -2.620276 15 O s 196 -2.622447 18 O s
100 2.218942 9 C s 86 2.162647 8 C px
55 -2.079729 6 C s 85 -2.079534 8 C s
Vector 162 Occ=0.000000D+00 E= 1.566249D+00
MO Center= -1.8D-01, -7.4D-02, 2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.721944 3 C s 100 2.005691 9 C s
211 -2.002857 19 N s 8 -1.493770 2 C s
38 -1.491015 4 C s 226 1.362961 20 O s
241 1.359147 21 O s 70 -1.247476 7 C s
73 1.177316 7 C pz 26 -0.864482 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.594434D+00
MO Center= -1.2D+00, 5.7D-02, 1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 6.029941 3 C px 212 -5.147858 19 N px
8 -5.019926 2 C s 38 4.969982 4 C s
226 4.681161 20 O s 241 -4.683039 21 O s
26 3.716455 3 C pz 214 -3.181553 19 N pz
9 2.314065 2 C px 41 2.237817 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603922D+00
MO Center= -8.6D-01, 7.5D-02, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.141233 4 C s 8 1.934936 2 C s
23 -1.684708 3 C s 55 -1.545285 6 C s
85 -1.535290 8 C s 196 1.165550 18 O s
151 1.116798 15 O s 39 1.084684 4 C px
11 -1.063936 2 C pz 58 -1.054660 6 C pz
Vector 165 Occ=0.000000D+00 E= 1.608411D+00
MO Center= -1.6D-01, 6.6D-02, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.836268 2 C s 38 2.779967 4 C s
55 -2.587144 6 C s 85 -2.587579 8 C s
23 -2.531935 3 C s 39 1.740826 4 C px
11 -1.676259 2 C pz 58 -1.679020 6 C pz
86 1.458392 8 C px 151 1.325161 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619547D+00
MO Center= 2.2D-03, -3.2D-02, -3.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.262808 4 C s 8 1.240191 2 C s
24 -1.115115 3 C px 212 0.726961 19 N px
26 -0.697076 3 C pz 71 -0.612294 7 C px
58 0.552417 6 C pz 226 -0.500249 20 O s
241 0.493540 21 O s 214 0.451791 19 N pz
Vector 167 Occ=0.000000D+00 E= 1.627031D+00
MO Center= 1.0D-01, 2.9D-02, -1.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.180120 6 C s 85 3.180458 8 C s
73 -2.704355 7 C pz 8 -2.549363 2 C s
38 -2.547950 4 C s 23 2.220432 3 C s
100 -2.205077 9 C s 86 -2.052267 8 C px
211 1.909829 19 N s 58 1.883725 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.653235D+00
MO Center= -2.9D-01, -5.7D-02, 4.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.151942 3 C px 38 1.443946 4 C s
8 -1.399768 2 C s 26 1.332657 3 C pz
41 1.062954 4 C pz 9 0.830748 2 C px
212 -0.767703 19 N px 11 -0.736319 2 C pz
121 -0.729270 13 N s 166 0.708960 16 N s
Vector 169 Occ=0.000000D+00 E= 1.657943D+00
MO Center= 2.4D-01, -4.6D-02, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.793081 7 C pz 100 3.987629 9 C s
55 -3.330053 6 C s 85 -3.324660 8 C s
86 3.047644 8 C px 71 -2.985148 7 C px
58 -2.756189 6 C pz 8 2.182763 2 C s
38 2.147334 4 C s 23 -1.731553 3 C s
Vector 170 Occ=0.000000D+00 E= 1.666913D+00
MO Center= 1.5D-01, 4.3D-02, -2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.521770 6 C px 71 1.393842 7 C px
88 1.363206 8 C pz 121 -1.028313 13 N s
166 1.022588 16 N s 136 1.012978 14 O s
181 -1.012079 17 O s 169 0.918422 16 N pz
73 0.881212 7 C pz 85 -0.772070 8 C s
Vector 171 Occ=0.000000D+00 E= 1.689797D+00
MO Center= 3.3D-01, 3.4D-01, -5.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.094548 6 C s 85 4.092670 8 C s
8 -3.714902 2 C s 38 -3.708390 4 C s
70 -3.520771 7 C s 23 3.082111 3 C s
39 -2.440816 4 C px 11 2.287255 2 C pz
73 -2.136592 7 C pz 26 -2.039890 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705278D+00
MO Center= -1.8D+00, 4.0D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.189818 21 O dyz 231 1.138939 20 O dxy
234 -0.379879 20 O dyz 88 0.305733 8 C pz
56 0.303152 6 C px 181 -0.222725 17 O s
136 0.217328 14 O s 71 0.214408 7 C px
121 -0.213998 13 N s 166 0.210382 16 N s
Vector 173 Occ=0.000000D+00 E= 1.722802D+00
MO Center= 6.0D-01, -1.1D-01, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.734785 3 C px 41 1.260551 4 C pz
9 1.102017 2 C px 26 1.078707 3 C pz
212 -1.030672 19 N px 226 0.917562 20 O s
241 -0.914976 21 O s 88 -0.849374 8 C pz
58 0.680490 6 C pz 71 -0.661428 7 C px
Vector 174 Occ=0.000000D+00 E= 1.729731D+00
MO Center= 5.6D-01, -2.3D-01, -9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.027574 7 C s 56 -1.885897 6 C px
211 1.774997 19 N s 88 1.688447 8 C pz
73 1.194419 7 C pz 26 -1.005858 3 C pz
86 0.825379 8 C px 8 -0.751793 2 C s
38 -0.741809 4 C s 71 -0.736572 7 C px
Vector 175 Occ=0.000000D+00 E= 1.745415D+00
MO Center= 3.5D-01, 4.8D-02, -5.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.110993 7 C px 226 -0.934549 20 O s
241 0.935237 21 O s 86 -0.928947 8 C px
136 0.880614 14 O s 181 -0.878860 17 O s
58 -0.856964 6 C pz 212 0.857355 19 N px
121 0.728699 13 N s 166 -0.730067 16 N s
Vector 176 Occ=0.000000D+00 E= 1.761931D+00
MO Center= 7.0D-01, -3.2D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.001923 9 C s 73 1.878693 7 C pz
23 1.672500 3 C s 70 -1.527198 7 C s
26 -1.310176 3 C pz 71 -1.154516 7 C px
38 -1.138500 4 C s 8 -1.128127 2 C s
39 -1.059402 4 C px 11 0.828289 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.768637D+00
MO Center= -4.0D-01, 1.3D-01, 6.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.702480 2 C s 38 -2.676659 4 C s
24 -1.570773 3 C px 58 1.465084 6 C pz
86 1.380170 8 C px 85 -1.335548 8 C s
55 1.314682 6 C s 39 -1.035424 4 C px
26 -0.958521 3 C pz 11 -0.795532 2 C pz
Vector 178 Occ=0.000000D+00 E= 1.798889D+00
MO Center= 7.0D-03, 1.9D-02, -2.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.803654 2 C s 38 7.802099 4 C s
55 -7.744509 6 C s 85 -7.747123 8 C s
23 -7.082499 3 C s 39 5.460912 4 C px
26 5.431760 3 C pz 73 5.282139 7 C pz
70 5.043545 7 C s 11 -4.944525 2 C pz
Vector 179 Occ=0.000000D+00 E= 1.804330D+00
MO Center= 1.3D-01, 7.2D-02, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.532986 7 C px 55 1.203399 6 C s
85 -1.093581 8 C s 58 -0.944121 6 C pz
73 0.900602 7 C pz 86 -0.833362 8 C px
121 0.819991 13 N s 166 -0.803555 16 N s
241 -0.610249 21 O s 226 0.605176 20 O s
Vector 180 Occ=0.000000D+00 E= 1.809716D+00
MO Center= -8.0D-01, -3.3D-02, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.162252 4 C s 8 4.131179 2 C s
23 -3.649582 3 C s 85 -3.643241 8 C s
55 -3.615760 6 C s 39 2.727658 4 C px
70 2.702079 7 C s 26 2.610161 3 C pz
11 -2.514838 2 C pz 58 -2.224483 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.836601D+00
MO Center= 6.2D-01, -1.9D-01, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 4.027807 7 C px 88 3.754263 8 C pz
58 -3.573807 6 C pz 73 2.473104 7 C pz
56 2.407681 6 C px 8 -2.178354 2 C s
38 2.154487 4 C s 86 -2.146568 8 C px
121 1.618901 13 N s 166 -1.603435 16 N s
Vector 182 Occ=0.000000D+00 E= 1.839390D+00
MO Center= -1.5D+00, 4.1D-02, 2.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.249740 19 N s 23 -2.179280 3 C s
85 -1.917799 8 C s 55 -1.906039 6 C s
73 1.891836 7 C pz 86 1.566667 8 C px
38 1.524420 4 C s 58 -1.519346 6 C pz
8 1.501087 2 C s 70 1.338170 7 C s
Vector 183 Occ=0.000000D+00 E= 1.843835D+00
MO Center= 1.3D-01, 1.9D-02, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.358962 2 C s 38 3.352998 4 C s
23 -3.081673 3 C s 55 -3.081792 6 C s
85 -3.079157 8 C s 70 2.751799 7 C s
39 2.150539 4 C px 58 -2.101912 6 C pz
86 2.080468 8 C px 73 1.972465 7 C pz
Vector 184 Occ=0.000000D+00 E= 1.855062D+00
MO Center= 4.4D-01, 7.5D-02, -7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.780894 7 C s 73 2.745018 7 C pz
86 2.678184 8 C px 121 -2.560694 13 N s
166 -2.563090 16 N s 58 -2.040546 6 C pz
56 -1.938889 6 C px 23 -1.760227 3 C s
71 -1.686095 7 C px 100 1.602844 9 C s
Vector 185 Occ=0.000000D+00 E= 1.860024D+00
MO Center= 6.2D-01, -1.1D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.554755 13 N s 166 -2.558748 16 N s
56 -1.784372 6 C px 86 -1.713602 8 C px
88 -1.134558 8 C pz 58 -1.034568 6 C pz
9 0.998285 2 C px 71 -0.974423 7 C px
136 -0.893041 14 O s 181 0.893093 17 O s
Vector 186 Occ=0.000000D+00 E= 1.899217D+00
MO Center= -1.1D-01, 2.7D-02, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.056802 6 C px 88 0.963136 8 C pz
71 0.786946 7 C px 169 0.630282 16 N pz
9 -0.586026 2 C px 73 0.491124 7 C pz
86 0.491942 8 C px 85 -0.480321 8 C s
55 0.477499 6 C s 122 0.462109 13 N px
Vector 187 Occ=0.000000D+00 E= 1.904935D+00
MO Center= 4.0D-01, -1.5D-02, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.276976 7 C s 56 -1.480591 6 C px
211 1.354937 19 N s 86 1.172038 8 C px
88 1.059252 8 C pz 26 -1.029440 3 C pz
73 0.889207 7 C pz 122 0.791424 13 N px
169 -0.721899 16 N pz 41 0.715391 4 C pz
Vector 188 Occ=0.000000D+00 E= 1.941366D+00
MO Center= 3.2D-01, 1.6D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.655403 7 C s 73 4.188029 7 C pz
56 -3.560841 6 C px 86 3.291131 8 C px
71 -2.604497 7 C px 100 2.550519 9 C s
88 2.371107 8 C pz 55 -2.183783 6 C s
85 -2.182837 8 C s 23 -2.159615 3 C s
Vector 189 Occ=0.000000D+00 E= 1.959369D+00
MO Center= 5.0D-01, -1.3D-01, -8.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.940778 2 C s 38 -1.947645 4 C s
167 1.901924 16 N px 136 -1.829675 14 O s
181 1.834881 17 O s 124 1.607536 13 N pz
24 -1.418016 3 C px 86 1.362563 8 C px
58 1.244666 6 C pz 122 1.208271 13 N px
Vector 190 Occ=0.000000D+00 E= 1.967110D+00
MO Center= -2.2D-01, -1.3D-02, 3.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.644034 7 C s 214 -1.321666 19 N pz
167 1.312225 16 N px 8 -1.264093 2 C s
38 -1.248485 4 C s 58 1.234084 6 C pz
88 1.174870 8 C pz 23 -1.150561 3 C s
136 1.126280 14 O s 181 1.114781 17 O s
Vector 191 Occ=0.000000D+00 E= 1.982927D+00
MO Center= 3.5D-02, 2.2D-02, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.915688 19 N px 169 -1.769665 16 N pz
196 -1.769899 18 O s 151 1.760741 15 O s
226 1.554440 20 O s 241 -1.559329 21 O s
122 -1.423588 13 N px 58 -1.215278 6 C pz
86 -1.203139 8 C px 214 -1.180173 19 N pz
Vector 192 Occ=0.000000D+00 E= 1.990160D+00
MO Center= -2.1D-01, -3.9D-02, 3.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.345837 3 C s 136 1.835535 14 O s
181 1.830390 17 O s 124 -1.794490 13 N pz
38 -1.765412 4 C s 8 -1.756022 2 C s
167 1.730573 16 N px 168 -1.443858 16 N py
123 -1.339609 13 N py 151 -1.260440 15 O s
Vector 193 Occ=0.000000D+00 E= 2.023378D+00
MO Center= 1.3D-01, 2.2D-02, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.340693 19 N px 8 1.058885 2 C s
38 -1.058666 4 C s 226 -1.061747 20 O s
241 1.063933 21 O s 55 0.852422 6 C s
85 -0.852938 8 C s 214 0.825425 19 N pz
24 -0.781300 3 C px 90 0.770215 8 C dxy
Vector 194 Occ=0.000000D+00 E= 2.031506D+00
MO Center= -8.5D-01, 2.5D-02, 1.4D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.716494 3 C px 212 -4.733665 19 N px
8 -3.808321 2 C s 38 3.804271 4 C s
226 3.620246 20 O s 241 -3.620648 21 O s
26 2.918746 3 C pz 214 -2.928026 19 N pz
9 2.281025 2 C px 41 1.969636 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.054766D+00
MO Center= 8.4D-02, -3.2D-02, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.157816 6 C pz 38 2.137715 4 C s
55 -2.129538 6 C s 8 2.118695 2 C s
73 2.122971 7 C pz 85 -2.121525 8 C s
100 2.017636 9 C s 86 1.901822 8 C px
23 -1.382157 3 C s 71 -1.316343 7 C px
Vector 196 Occ=0.000000D+00 E= 2.068730D+00
MO Center= -6.3D-01, 1.8D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.958789 3 C pz 214 0.816748 19 N pz
70 0.791337 7 C s 31 0.785422 3 C dyz
85 0.700806 8 C s 55 0.689406 6 C s
211 -0.666188 19 N s 58 0.645835 6 C pz
8 -0.641765 2 C s 88 0.642743 8 C pz
Vector 197 Occ=0.000000D+00 E= 2.085906D+00
MO Center= 3.6D-01, -8.6D-03, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.446641 2 C s 38 -2.453456 4 C s
71 -2.036564 7 C px 56 -1.904706 6 C px
88 -1.853741 8 C pz 212 1.768038 19 N px
24 -1.603005 3 C px 73 -1.276595 7 C pz
226 -1.241252 20 O s 241 1.241864 21 O s
Vector 198 Occ=0.000000D+00 E= 2.106305D+00
MO Center= 2.8D-01, -2.7D-02, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.385764 7 C pz 70 3.131551 7 C s
100 2.481054 9 C s 55 -2.312387 6 C s
85 -2.304346 8 C s 86 2.310323 8 C px
71 -2.102236 7 C px 121 -1.987743 13 N s
166 -1.987582 16 N s 56 -1.907896 6 C px
Vector 199 Occ=0.000000D+00 E= 2.128952D+00
MO Center= 2.3D-01, -1.1D-02, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.807671 7 C s 85 -0.618870 8 C s
55 -0.610634 6 C s 16 -0.554227 2 C dyz
63 -0.554469 6 C dyz 38 0.550150 4 C s
8 0.529203 2 C s 43 0.510194 4 C dxy
90 0.507161 8 C dxy 107 -0.503968 9 C dyy
Vector 200 Occ=0.000000D+00 E= 2.149866D+00
MO Center= 1.1D-01, 6.1D-02, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.619517 7 C px 88 2.132377 8 C pz
55 1.849805 6 C s 85 -1.855193 8 C s
56 1.706539 6 C px 8 -1.693244 2 C s
38 1.698310 4 C s 73 1.624717 7 C pz
58 -1.351344 6 C pz 28 0.857921 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.179406D+00
MO Center= 5.4D-01, -2.1D-02, -8.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.386671 7 C s 55 -1.899436 6 C s
85 -1.900677 8 C s 73 1.576615 7 C pz
56 -1.160909 6 C px 100 1.077627 9 C s
23 -1.058840 3 C s 71 -0.977047 7 C px
88 0.918190 8 C pz 86 0.777051 8 C px
Vector 202 Occ=0.000000D+00 E= 2.233947D+00
MO Center= 7.6D-01, -6.7D-03, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.927507 19 N s 108 0.795920 9 C dyz
78 0.633018 7 C dyz 70 -0.612178 7 C s
26 -0.591533 3 C pz 100 0.590602 9 C s
8 -0.473008 2 C s 38 -0.466801 4 C s
73 0.449362 7 C pz 169 0.443614 16 N pz
Vector 203 Occ=0.000000D+00 E= 2.237404D+00
MO Center= 1.7D-01, 3.6D-02, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.423716 13 N s 166 -2.423529 16 N s
86 -2.042317 8 C px 56 -1.876557 6 C px
58 -1.347087 6 C pz 88 -1.075910 8 C pz
71 -0.899057 7 C px 169 -0.806074 16 N pz
8 -0.778608 2 C s 38 0.779115 4 C s
Vector 204 Occ=0.000000D+00 E= 2.278900D+00
MO Center= 7.6D-01, 6.7D-02, -1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.768802 7 C px 88 3.549058 8 C pz
8 -3.335071 2 C s 38 3.303829 4 C s
58 -2.722951 6 C pz 56 2.599095 6 C px
55 2.322080 6 C s 73 2.325174 7 C pz
85 -2.301716 8 C s 121 1.545807 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300267D+00
MO Center= -5.2D-01, 1.6D-02, 8.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.369271 2 C s 38 5.387736 4 C s
211 -4.370156 19 N s 26 4.276789 3 C pz
55 -3.194985 6 C s 85 -3.207348 8 C s
39 3.171508 4 C px 11 -3.115473 2 C pz
23 -2.730694 3 C s 24 -2.641116 3 C px
Vector 206 Occ=0.000000D+00 E= 2.323696D+00
MO Center= 4.8D-01, -6.7D-02, -7.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.802498 6 C px 71 1.623552 7 C px
88 1.446246 8 C pz 121 -1.228386 13 N s
166 1.229003 16 N s 9 -1.137938 2 C px
86 1.139194 8 C px 41 -1.072102 4 C pz
73 1.005029 7 C pz 24 -0.889518 3 C px
Vector 207 Occ=0.000000D+00 E= 2.332708D+00
MO Center= 9.4D-02, 6.8D-02, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.697544 7 C s 26 1.568038 3 C pz
211 -1.565683 19 N s 23 -1.297535 3 C s
9 -1.087937 2 C px 24 -0.973490 3 C px
39 0.894137 4 C px 8 0.780757 2 C s
38 0.777881 4 C s 41 0.765969 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.372744D+00
MO Center= -1.2D+00, 2.4D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.120808 19 N dyz 70 1.048219 7 C s
246 0.797067 21 O dxy 31 -0.764206 3 C dyz
231 -0.745009 20 O dxy 216 0.704004 19 N dxy
56 -0.513186 6 C px 234 -0.512980 20 O dyz
28 0.476388 3 C dxy 88 0.463292 8 C pz
Vector 209 Occ=0.000000D+00 E= 2.403213D+00
MO Center= 4.9D-01, 1.2D-02, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.821112 13 N s 166 2.819379 16 N s
211 -2.432566 19 N s 26 2.220292 3 C pz
70 -2.187786 7 C s 86 -2.093115 8 C px
56 1.575955 6 C px 55 -1.555400 6 C s
58 1.553144 6 C pz 85 -1.554167 8 C s
Vector 210 Occ=0.000000D+00 E= 2.419185D+00
MO Center= -3.3D-01, 3.9D-02, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.113598 2 C s 38 -2.099279 4 C s
24 -2.063927 3 C px 121 1.719445 13 N s
166 -1.721032 16 N s 86 -1.394127 8 C px
26 -1.274157 3 C pz 122 -1.222280 13 N px
56 -1.143235 6 C px 169 -1.128794 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.474573D+00
MO Center= -3.5D-01, 2.5D-02, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.066245 13 N s 166 1.066548 16 N s
24 1.009762 3 C px 86 0.995775 8 C px
58 0.972140 6 C pz 41 0.910183 4 C pz
11 -0.742915 2 C pz 85 -0.676046 8 C s
55 0.672488 6 C s 93 0.659227 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.506867D+00
MO Center= 1.4D-01, 7.3D-03, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.803359 8 C s 38 -2.781606 4 C s
55 2.718960 6 C s 8 2.695066 2 C s
56 -1.226777 6 C px 88 -1.111589 8 C pz
121 1.089727 13 N s 166 -1.088779 16 N s
169 -1.092343 16 N pz 11 -1.063934 2 C pz
Vector 213 Occ=0.000000D+00 E= 2.508224D+00
MO Center= 2.7D-01, 3.2D-02, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.566117 7 C s 56 -2.086863 6 C px
88 2.082290 8 C pz 73 1.604853 7 C pz
55 -1.412512 6 C s 8 -1.306884 2 C s
85 -1.238055 8 C s 38 -1.133695 4 C s
71 -0.991342 7 C px 124 -0.844888 13 N pz
Vector 214 Occ=0.000000D+00 E= 2.524558D+00
MO Center= 5.4D-01, -9.8D-02, -8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.370120 7 C s 55 -1.381596 6 C s
85 -1.379161 8 C s 56 -1.334640 6 C px
86 1.290840 8 C px 73 1.194985 7 C pz
88 0.853611 8 C pz 23 -0.848046 3 C s
58 -0.770808 6 C pz 71 -0.742583 7 C px
Vector 215 Occ=0.000000D+00 E= 2.546792D+00
MO Center= 4.9D-01, -5.7D-02, -8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.148697 7 C px 58 -1.024058 6 C pz
88 1.020691 8 C pz 24 -0.855081 3 C px
55 0.849627 6 C s 85 -0.850348 8 C s
41 -0.845118 4 C pz 181 -0.776448 17 O s
126 0.772419 13 N dxy 136 0.775977 14 O s
Vector 216 Occ=0.000000D+00 E= 2.549545D+00
MO Center= 3.5D-01, 1.3D-02, -5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.978016 3 C px 9 1.487006 2 C px
8 -1.455286 2 C s 38 1.454137 4 C s
41 1.446863 4 C pz 26 1.223477 3 C pz
56 -1.125055 6 C px 86 -0.963705 8 C px
122 -0.849886 13 N px 88 -0.779905 8 C pz
Vector 217 Occ=0.000000D+00 E= 2.581893D+00
MO Center= -1.2D+00, 2.8D-02, 2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.308621 19 N dxy 246 1.011151 21 O dxy
234 0.943320 20 O dyz 219 0.810257 19 N dyz
8 -0.692256 2 C s 38 0.660066 4 C s
28 -0.635952 3 C dxy 46 -0.569480 4 C dyz
13 -0.525310 2 C dxy 55 -0.511060 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595968D+00
MO Center= -6.4D-01, 1.6D-02, 1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.939923 3 C s 214 2.032439 19 N pz
41 -1.331886 4 C pz 26 1.277522 3 C pz
212 -1.255760 19 N px 9 1.198789 2 C px
211 -1.198998 19 N s 56 1.098947 6 C px
226 -0.996318 20 O s 241 -0.995016 21 O s
Vector 219 Occ=0.000000D+00 E= 2.621019D+00
MO Center= 1.0D-01, -5.4D-02, -1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.000619 7 C s 23 3.453479 3 C s
8 -2.733204 2 C s 38 -2.739167 4 C s
56 -2.214096 6 C px 88 2.069543 8 C pz
73 1.995907 7 C pz 26 -1.654485 3 C pz
55 -1.635064 6 C s 85 -1.638645 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688287D+00
MO Center= 8.4D-02, 1.6D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.655006 2 C s 38 -5.652903 4 C s
24 -3.394192 3 C px 55 2.877713 6 C s
85 -2.877991 8 C s 58 2.158884 6 C pz
26 -2.099386 3 C pz 86 2.040155 8 C px
39 -2.018705 4 C px 9 -1.677918 2 C px
Vector 221 Occ=0.000000D+00 E= 2.713518D+00
MO Center= 1.9D-01, 2.4D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.940795 6 C s 85 3.940656 8 C s
70 -3.482946 7 C s 23 3.266109 3 C s
8 -2.954023 2 C s 38 -2.952682 4 C s
121 2.420961 13 N s 166 2.420794 16 N s
39 -2.019764 4 C px 73 -1.863261 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.739544D+00
MO Center= 7.7D-01, -3.8D-01, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.228136 13 N s 166 -3.232224 16 N s
151 -2.558820 15 O s 196 2.558440 18 O s
8 -2.005061 2 C s 38 1.997672 4 C s
24 1.392613 3 C px 199 1.020489 18 O pz
204 1.022634 18 O dyz 169 1.008195 16 N pz
Vector 223 Occ=0.000000D+00 E= 2.751530D+00
MO Center= -1.8D-01, 2.7D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.589138 6 C s 85 3.589853 8 C s
211 3.271648 19 N s 8 -2.888254 2 C s
38 -2.887635 4 C s 70 -2.815182 7 C s
23 2.235952 3 C s 121 -1.963466 13 N s
136 1.962785 14 O s 166 -1.956985 16 N s
Vector 224 Occ=0.000000D+00 E= 2.763803D+00
MO Center= 6.7D-01, -3.3D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.592506 15 O s 196 2.590117 18 O s
8 -2.354921 2 C s 38 -2.349386 4 C s
168 1.452329 16 N py 211 1.452382 19 N s
124 1.424622 13 N pz 123 1.413464 13 N py
23 1.340767 3 C s 136 -1.321514 14 O s
Vector 225 Occ=0.000000D+00 E= 2.772691D+00
MO Center= -1.6D+00, 1.6D-02, 2.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.590403 19 N px 226 -3.546027 20 O s
241 3.539282 21 O s 214 2.222185 19 N pz
242 1.907824 21 O px 229 1.765860 20 O pz
24 -1.310358 3 C px 232 -1.045641 20 O dxz
245 1.009420 21 O dxx 222 0.921170 20 O s
Vector 226 Occ=0.000000D+00 E= 2.784078D+00
MO Center= 3.3D-01, 1.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.549108 4 C s 8 2.536066 2 C s
136 2.379811 14 O s 181 -2.379527 17 O s
151 -1.565484 15 O s 196 1.571494 18 O s
124 -1.498528 13 N pz 168 1.493636 16 N py
123 -1.435464 13 N py 58 1.419142 6 C pz
Vector 227 Occ=0.000000D+00 E= 2.810082D+00
MO Center= -6.4D-01, 2.0D-02, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.670886 3 C s 70 -5.463727 7 C s
55 4.861868 6 C s 85 4.860965 8 C s
211 -4.648093 19 N s 8 -4.081229 2 C s
38 -4.084658 4 C s 73 -2.536580 7 C pz
86 -2.288599 8 C px 39 -2.114546 4 C px
Vector 228 Occ=0.000000D+00 E= 2.872095D+00
MO Center= 1.4D-01, 5.4D-02, -2.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.435515 3 C s 8 -2.760350 2 C s
38 -2.759345 4 C s 211 -1.789286 19 N s
55 1.741506 6 C s 85 1.741553 8 C s
58 1.357358 6 C pz 39 -1.289647 4 C px
11 1.161450 2 C pz 86 -1.149196 8 C px
Vector 229 Occ=0.000000D+00 E= 2.889881D+00
MO Center= 3.3D-01, -7.8D-02, -5.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.345197 2 C s 38 -1.351262 4 C s
129 0.860808 13 N dyz 172 0.833045 16 N dxz
24 -0.820475 3 C px 171 0.806817 16 N dxy
212 0.752638 19 N px 88 -0.748023 8 C pz
125 -0.686732 13 N dxx 56 -0.661397 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900472D+00
MO Center= -7.5D-01, 1.1D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.650907 6 C s 85 6.650659 8 C s
70 -5.932027 7 C s 8 -5.764608 2 C s
38 -5.764211 4 C s 23 5.148933 3 C s
39 -3.696250 4 C px 73 -3.437173 7 C pz
11 3.390154 2 C pz 86 -3.161997 8 C px
Vector 231 Occ=0.000000D+00 E= 2.993170D+00
MO Center= -1.8D-01, 6.2D-02, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.685448 2 C s 38 -1.689368 4 C s
88 -1.394333 8 C pz 71 -1.384161 7 C px
56 -1.053666 6 C px 58 1.007132 6 C pz
73 -0.858850 7 C pz 91 0.754979 8 C dxz
172 -0.738082 16 N dxz 24 -0.725241 3 C px
Vector 232 Occ=0.000000D+00 E= 3.001285D+00
MO Center= -2.2D-01, -4.8D-02, 3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.407049 7 C s 23 3.378310 3 C s
55 1.768364 6 C s 85 1.766418 8 C s
56 1.386050 6 C px 8 -1.350815 2 C s
38 -1.349767 4 C s 73 -1.336903 7 C pz
86 -1.193188 8 C px 211 -1.189122 19 N s
Vector 233 Occ=0.000000D+00 E= 3.073136D+00
MO Center= -2.5D-01, 4.0D-03, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.352522 3 C px 41 1.326792 4 C pz
9 1.247976 2 C px 88 -1.246181 8 C pz
56 -1.149174 6 C px 71 -1.119587 7 C px
91 1.077048 8 C dxz 44 1.070185 4 C dxz
26 0.837198 3 C pz 73 -0.692807 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.281509D+00
MO Center= -1.2D-01, 1.2D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.922436 2 C s 38 2.922693 4 C s
23 -2.735156 3 C s 55 -2.723073 6 C s
85 -2.722919 8 C s 70 2.117419 7 C s
73 1.683543 7 C pz 39 1.662381 4 C px
86 1.643880 8 C px 58 -1.505483 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.555380D+00
MO Center= -5.1D-01, 1.3D-01, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.835460 20 O s 241 2.830546 21 O s
136 2.682226 14 O s 181 2.672890 17 O s
55 -1.472734 6 C s 85 -1.475498 8 C s
151 1.449331 15 O s 196 1.443637 18 O s
211 -1.297574 19 N s 214 -1.272163 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.593758D+00
MO Center= 6.8D-01, -4.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.066223 14 O s 181 -3.081435 17 O s
151 2.942776 15 O s 196 -2.954394 18 O s
122 -1.549396 13 N px 121 -1.532539 13 N s
166 1.538528 16 N s 169 -1.285846 16 N pz
58 -1.157479 6 C pz 86 -1.110501 8 C px
Vector 237 Occ=0.000000D+00 E= 3.629796D+00
MO Center= -3.0D-01, 5.7D-02, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.976206 20 O s 241 2.982614 21 O s
136 -2.424021 14 O s 181 -2.414729 17 O s
211 -2.056058 19 N s 151 -1.938827 15 O s
196 -1.925637 18 O s 121 1.700726 13 N s
166 1.694610 16 N s 214 -1.076644 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.707051D+00
MO Center= 6.7D-01, -5.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.211737 17 O s 136 4.165848 14 O s
196 4.174586 18 O s 151 -4.120590 15 O s
124 -2.197903 13 N pz 168 1.892250 16 N py
167 -1.820648 16 N px 123 -1.782487 13 N py
169 1.146686 16 N pz 182 -1.106283 17 O px
Vector 239 Occ=0.000000D+00 E= 3.715407D+00
MO Center= 7.4D-01, -2.3D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.172273 15 O s 196 4.114536 18 O s
136 -3.608060 14 O s 181 -3.548695 17 O s
124 2.095440 13 N pz 167 -1.732236 16 N px
168 1.730663 16 N py 123 1.666993 13 N py
200 -1.014191 18 O dxx 241 1.007413 21 O s
Vector 240 Occ=0.000000D+00 E= 3.732267D+00
MO Center= -4.1D-01, 2.2D-02, 6.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.961113 19 N s 226 -2.051074 20 O s
241 -2.042431 21 O s 121 1.759571 13 N s
166 1.763151 16 N s 8 -1.518788 2 C s
38 -1.520917 4 C s 58 1.479592 6 C pz
86 -1.406986 8 C px 196 1.337657 18 O s
Vector 241 Occ=0.000000D+00 E= 3.798625D+00
MO Center= -8.1D-02, -3.8D-03, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.816300 20 O s 241 -3.816384 21 O s
121 2.774185 13 N s 166 -2.769880 16 N s
212 -2.729483 19 N px 86 -2.249602 8 C px
24 1.977548 3 C px 56 -1.860919 6 C px
214 -1.689450 19 N pz 8 -1.670607 2 C s
Vector 242 Occ=0.000000D+00 E= 3.851415D+00
MO Center= -7.5D-01, -2.8D-03, 1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.722748 19 N s 26 -2.985864 3 C pz
86 2.006680 8 C px 121 -1.964164 13 N s
166 -1.965046 16 N s 214 -1.949749 19 N pz
24 1.846562 3 C px 73 1.682169 7 C pz
70 1.623895 7 C s 215 -1.593113 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.880556D+00
MO Center= -1.2D+00, 3.1D-02, 1.9D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.596706 20 O s 241 -6.598813 21 O s
212 -4.856853 19 N px 24 3.676797 3 C px
214 -3.006789 19 N pz 26 2.272266 3 C pz
242 -2.193014 21 O px 229 -2.072630 20 O pz
41 2.003131 4 C pz 9 1.764212 2 C px
Vector 244 Occ=0.000000D+00 E= 3.963260D+00
MO Center= -5.5D-02, 1.6D-02, 9.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.329310 2 C s 34 1.328957 4 C s
66 1.331035 7 C s 19 1.151104 3 C s
51 1.138445 6 C s 81 1.138612 8 C s
77 -0.826331 7 C dyy 15 -0.790517 2 C dyy
45 -0.790313 4 C dyy 70 0.789628 7 C s
Vector 245 Occ=0.000000D+00 E= 4.010803D+00
MO Center= -2.1D-01, 8.2D-03, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.744738 2 C s 34 -1.743481 4 C s
12 -1.150377 2 C dxx 47 1.117808 4 C dzz
51 -1.123324 6 C s 81 1.122290 8 C s
42 1.098942 4 C dxx 15 -1.079618 2 C dyy
45 1.079099 4 C dyy 151 1.083039 15 O s
Vector 246 Occ=0.000000D+00 E= 4.019151D+00
MO Center= 1.6D-01, 1.0D-02, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.813756 7 C s 19 -1.400554 3 C s
74 -1.140545 7 C dxx 79 -1.130333 7 C dzz
77 -1.096227 7 C dyy 151 -1.048812 15 O s
196 -1.050197 18 O s 4 -0.948784 2 C s
34 -0.951440 4 C s 8 -0.942261 2 C s
Vector 247 Occ=0.000000D+00 E= 4.172540D+00
MO Center= 9.7D-01, 1.9D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.118911 9 C s 96 2.189057 9 C s
109 -1.597099 9 C dzz 104 -1.557739 9 C dxx
107 -1.562871 9 C dyy 73 1.432090 7 C pz
26 -1.274366 3 C pz 56 -1.253551 6 C px
70 1.192910 7 C s 86 1.160476 8 C px
Vector 248 Occ=0.000000D+00 E= 4.256811D+00
MO Center= 7.1D-02, 1.2D-02, -1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.877558 2 C s 38 -1.877381 4 C s
51 1.658249 6 C s 81 -1.658090 8 C s
55 1.377848 6 C s 85 -1.377555 8 C s
94 1.309748 8 C dzz 64 -1.302918 6 C dzz
59 -1.266918 6 C dxx 89 1.258024 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.308220D+00
MO Center= -3.3D-02, 2.4D-02, 5.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.010752 3 C s 19 1.708608 3 C s
8 -1.683658 2 C s 38 -1.683655 4 C s
70 1.625006 7 C s 66 1.436068 7 C s
27 -1.391802 3 C dxx 32 -1.352650 3 C dzz
100 -1.239684 9 C s 26 -1.228113 3 C pz
Vector 250 Occ=0.000000D+00 E= 4.605497D+00
MO Center= 9.9D-03, 1.3D-02, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.237180 2 C s 38 3.237027 4 C s
23 -3.209402 3 C s 70 3.219951 7 C s
55 -3.198502 6 C s 85 -3.198218 8 C s
39 1.463872 4 C px 26 1.343507 3 C pz
11 -1.285266 2 C pz 86 1.177359 8 C px
center of mass
--------------
x = -0.02979173 y = -0.00152230 z = 0.04789985
moments of inertia (a.u.)
------------------
3468.394608549333 195.606418542819 96.415482891227
195.606418542819 6560.054411375188 -67.573556104530
96.415482891227 -67.573556104530 3357.009739807010
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 0.310880 0.197624 0.197624 -0.084367
1 0 1 0 0.028009 -0.040218 -0.040218 0.108444
1 0 0 1 -0.500469 -0.315652 -0.315652 0.130836
2 2 0 0 -76.994126 -860.143655 -860.143655 1643.293184
2 1 1 0 1.832460 49.943320 49.943320 -98.054179
2 1 0 1 -2.155309 32.373532 32.373532 -66.902374
2 0 2 0 -65.265126 -67.216788 -67.216788 69.168450
2 0 1 1 -1.875986 -17.353136 -17.353136 32.830286
2 0 0 2 -75.093547 -896.330911 -896.330911 1717.568275
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 13.0 434
C 0.70 49 12.0 434
N 0.65 49 14.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.049481 -0.070271 4.431352 -0.001225 -0.000157 -0.002447
2 C 1.071288 -0.040489 2.624034 -0.000655 -0.000207 -0.001100
3 C -1.551705 0.053557 2.512488 0.001489 0.000445 -0.002419
4 C -2.822074 0.155709 0.215392 0.001258 -0.000306 0.000132
5 H -4.872635 0.278146 0.148947 0.002705 -0.000375 -0.000010
6 C -1.395865 0.101628 -1.996671 0.001708 0.000009 0.002881
7 C 1.268642 -0.009479 -2.051413 -0.001874 -0.000227 0.002995
8 C 2.410209 -0.090231 0.358076 -0.003343 0.000263 -0.000200
9 C 2.769817 0.110159 -4.467969 0.001454 0.000303 -0.002321
10 H 3.125334 -1.800121 -5.196536 -0.000538 0.002598 0.001083
11 H 1.743333 1.151619 -5.930524 0.001509 -0.001084 0.002192
12 H 4.606812 1.008617 -4.158658 -0.002704 -0.000873 -0.000411
13 N 5.203618 -0.257813 0.607276 -0.000424 -0.000310 -0.000258
14 O 6.184425 0.997785 2.324302 0.000531 0.002388 0.001781
15 O 6.322379 -1.678476 -0.884585 0.000423 -0.002262 -0.001597
16 N -2.870395 0.149473 -4.387637 0.000420 -0.000339 0.000250
17 O -4.747490 1.549690 -4.438722 -0.001659 0.002494 0.000429
18 O -2.138566 -1.252157 -6.118358 0.001050 -0.002295 -0.001194
19 N -3.026511 0.068889 4.897364 0.000417 -0.000042 -0.000621
20 O -1.809552 -0.019659 6.897881 0.002107 -0.000148 0.001894
21 O -5.359390 0.169251 4.701182 -0.002649 0.000126 -0.001062
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.26 |
----------------------------------------
| WALL | 0.03 | 12.28 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -884.15659927 -3.6D-03 0.00359 0.00128 0.01977 0.05144 522.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08760 -0.00273
2 Stretch 2 3 1.39017 -0.00329
3 Stretch 2 8 1.39303 -0.00333
4 Stretch 3 4 1.39013 -0.00332
5 Stretch 3 19 1.48386 0.00025
6 Stretch 4 5 1.08761 -0.00272
7 Stretch 4 6 1.39308 -0.00330
8 Stretch 6 7 1.41152 -0.00359
9 Stretch 6 16 1.48672 0.00053
10 Stretch 7 8 1.41156 -0.00358
11 Stretch 7 9 1.50677 -0.00057
12 Stretch 8 13 1.48673 0.00053
13 Stretch 9 10 1.09814 -0.00286
14 Stretch 9 11 1.09443 -0.00285
15 Stretch 9 12 1.09444 -0.00284
16 Stretch 13 14 1.23953 0.00281
17 Stretch 13 15 1.24053 0.00259
18 Stretch 16 17 1.23953 0.00281
19 Stretch 16 18 1.24053 0.00258
20 Stretch 19 20 1.24000 0.00272
21 Stretch 19 21 1.24000 0.00273
22 Bend 1 2 3 120.86823 -0.00000
23 Bend 1 2 8 120.96967 -0.00011
24 Bend 2 3 4 121.42373 -0.00026
25 Bend 2 3 19 119.28931 0.00014
26 Bend 2 8 7 124.00691 -0.00007
27 Bend 2 8 13 115.49842 0.00016
28 Bend 3 2 8 118.16198 0.00011
29 Bend 3 4 5 120.86804 -0.00000
30 Bend 3 4 6 118.16273 0.00011
31 Bend 3 19 20 116.91976 -0.00033
32 Bend 3 19 21 116.91360 -0.00035
33 Bend 4 3 19 119.28456 0.00012
34 Bend 4 6 7 124.00597 -0.00008
35 Bend 4 6 16 115.49400 0.00015
36 Bend 5 4 6 120.96912 -0.00011
37 Bend 6 7 8 114.21879 0.00019
38 Bend 6 7 9 122.84108 -0.00009
39 Bend 6 16 17 116.70054 -0.00031
40 Bend 6 16 18 117.01828 -0.00036
41 Bend 7 6 16 120.49854 -0.00007
42 Bend 7 8 13 120.49314 -0.00009
43 Bend 7 9 10 110.46335 0.00002
44 Bend 7 9 11 111.07941 -0.00008
45 Bend 7 9 12 111.07568 -0.00009
46 Bend 8 7 9 122.83783 -0.00011
47 Bend 8 13 14 116.70332 -0.00031
48 Bend 8 13 15 117.01353 -0.00038
49 Bend 10 9 11 107.47566 0.00013
50 Bend 10 9 12 107.47174 0.00013
51 Bend 11 9 12 109.13793 -0.00009
52 Bend 14 13 15 126.26429 0.00069
53 Bend 17 16 18 126.26211 0.00068
54 Bend 20 19 21 126.16664 0.00068
55 Torsion 1 2 3 4 178.38231 0.00009
56 Torsion 1 2 3 19 -1.05079 0.00002
57 Torsion 1 2 8 7 -178.79409 -0.00002
58 Torsion 1 2 8 13 1.65386 -0.00004
59 Torsion 2 3 4 5 -178.39561 -0.00010
60 Torsion 2 3 4 6 1.48738 -0.00005
61 Torsion 2 3 19 20 -0.41160 0.00002
62 Torsion 2 3 19 21 179.58265 0.00004
63 Torsion 2 8 7 6 -0.64027 -0.00008
64 Torsion 2 8 7 9 175.77498 -0.00028
65 Torsion 2 8 13 14 -39.56724 -0.00042
66 Torsion 2 8 13 15 138.95317 -0.00035
67 Torsion 3 2 8 7 1.07690 0.00002
68 Torsion 3 2 8 13 -178.47515 0.00000
69 Torsion 3 4 6 7 -1.07386 -0.00002
70 Torsion 3 4 6 16 178.48321 -0.00000
71 Torsion 4 3 2 8 -1.48882 0.00005
72 Torsion 4 3 19 20 -179.85697 -0.00005
73 Torsion 4 3 19 21 0.13729 -0.00003
74 Torsion 4 6 7 8 0.63868 0.00008
75 Torsion 4 6 7 9 -175.77643 0.00028
76 Torsion 4 6 16 17 39.58034 0.00042
77 Torsion 4 6 16 18 -138.93163 0.00036
78 Torsion 5 4 3 19 1.03752 -0.00002
79 Torsion 5 4 6 7 178.80901 0.00003
80 Torsion 5 4 6 16 -1.63393 0.00005
81 Torsion 6 4 3 19 -179.07950 0.00003
82 Torsion 6 7 8 13 178.89051 -0.00006
83 Torsion 6 7 9 10 -91.97201 -0.00011
84 Torsion 6 7 9 11 27.19448 0.00001
85 Torsion 6 7 9 12 148.86879 -0.00022
86 Torsion 7 6 16 17 -140.84581 0.00043
87 Torsion 7 6 16 18 40.64222 0.00038
88 Torsion 7 8 13 14 140.86371 -0.00044
89 Torsion 7 8 13 15 -40.61589 -0.00037
90 Torsion 8 2 3 19 179.07808 -0.00003
91 Torsion 8 7 6 16 -178.89731 0.00006
92 Torsion 8 7 9 10 91.91957 0.00010
93 Torsion 8 7 9 11 -148.91394 0.00022
94 Torsion 8 7 9 12 -27.23962 -0.00001
95 Torsion 9 7 6 16 4.68757 0.00026
96 Torsion 9 7 8 13 -4.69424 -0.00026
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 524.5
Time prior to 1st pass: 524.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1566001685 -1.98D+03 2.56D-04 1.09D-03 533.2
d= 0,ls=0.0,diis 2 -884.1568020756 -2.02D-04 1.23D-04 3.28D-04 542.1
d= 0,ls=0.0,diis 3 -884.1567952808 6.79D-06 7.83D-05 3.67D-04 550.9
d= 0,ls=0.0,diis 4 -884.1568410014 -4.57D-05 2.32D-05 3.95D-05 559.6
d= 0,ls=0.0,diis 5 -884.1568430474 -2.05D-06 1.24D-05 2.12D-05 568.3
d= 0,ls=0.0,diis 6 -884.1568451799 -2.13D-06 2.78D-06 1.14D-06 577.2
d= 0,ls=0.0,diis 7 -884.1568452864 -1.07D-07 9.79D-07 1.17D-07 585.6
Total DFT energy = -884.156845286400
One electron energy = -3374.613275068912
Coulomb energy = 1509.586105282456
Exchange-Corr. energy = -110.751830536482
Nuclear repulsion energy = 1091.622155036538
Numeric. integr. density = 116.000018616199
Total iterative time = 61.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883604D+01
MO Center= 3.3D+00, -8.8D-01, -4.7D-01, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.991953 15 O s 191 0.033798 18 O s
147 0.026907 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883603D+01
MO Center= -1.1D+00, -6.5D-01, -3.2D+00, r^2= 4.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.991953 18 O s 146 -0.033808 15 O s
192 0.026908 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883539D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992502 17 O s 177 0.026949 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883537D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992502 14 O s 132 0.026949 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883111D+01
MO Center= -1.0D+00, -9.1D-03, 3.6D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.979588 20 O s 236 -0.159597 21 O s
222 0.026448 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883111D+01
MO Center= -2.8D+00, 8.5D-02, 2.5D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.979594 21 O s 221 0.159635 20 O s
237 0.026486 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425774D+01
MO Center= -1.5D+00, 8.2D-02, -2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992457 16 N s 162 0.036263 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425774D+01
MO Center= 2.8D+00, -1.3D-01, 3.2D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992457 13 N s 117 0.036263 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425525D+01
MO Center= -1.6D+00, 3.5D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036290 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001038D+01
MO Center= 5.1D-01, -7.2D-03, -2.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.779905 8 C s 50 0.613411 6 C s
81 0.041783 8 C s 51 0.032878 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001038D+01
MO Center= 3.1D-02, 1.7D-02, -5.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.780020 6 C s 80 -0.613558 8 C s
51 0.041728 6 C s 81 -0.032808 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000562D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992369 3 C s 19 0.053238 3 C s
Vector 13 Occ=2.000000D+00 E=-9.999770D+00
MO Center= 6.7D-01, -3.5D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992318 7 C s 66 0.053220 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979365D+00
MO Center= -1.5D+00, 8.3D-02, 1.2D-01, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991730 4 C s 34 0.053695 4 C s
3 -0.036095 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979362D+00
MO Center= 5.7D-01, -2.1D-02, 1.4D+00, r^2= 3.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991731 2 C s 4 0.053703 2 C s
33 0.036114 4 C s 8 -0.025285 2 C s
Vector 16 Occ=2.000000D+00 E=-9.937771D+00
MO Center= 1.5D+00, 5.5D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053758 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153562D+00
MO Center= 6.1D-01, -3.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.252731 16 N s 117 0.245943 13 N s
166 0.171601 16 N s 121 0.166693 13 N s
177 0.166727 17 O s 192 0.166219 18 O s
132 0.162221 14 O s 147 0.161743 15 O s
196 0.137531 18 O s 181 0.134684 17 O s
Vector 18 Occ=2.000000D+00 E=-1.153455D+00
MO Center= 7.4D-01, -3.9D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251485 13 N s 162 -0.244661 16 N s
121 0.181334 13 N s 166 -0.176713 16 N s
132 0.166539 14 O s 147 0.166243 15 O s
177 -0.162049 17 O s 192 -0.161744 18 O s
136 0.138146 14 O s 151 0.137351 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149694D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352865 19 N s 211 0.241162 19 N s
222 0.232263 20 O s 237 0.232302 21 O s
226 0.189958 20 O s 241 0.190007 21 O s
206 -0.164219 19 N s 238 0.129969 21 O px
225 -0.110003 20 O pz 221 -0.105838 20 O s
Vector 20 Occ=2.000000D+00 E=-9.923533D-01
MO Center= 5.7D-01, -3.4D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.228351 17 O s 192 -0.228604 18 O s
132 0.216819 14 O s 147 -0.217002 15 O s
196 -0.216984 18 O s 181 0.215711 17 O s
151 -0.206033 15 O s 136 0.204844 14 O s
120 0.173589 13 N pz 164 0.156074 16 N py
Vector 21 Occ=2.000000D+00 E=-9.922437D-01
MO Center= 8.2D-01, -4.8D-02, -1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.229208 15 O s 132 0.228015 14 O s
192 0.217648 18 O s 151 -0.216439 15 O s
177 -0.216458 17 O s 136 0.215021 14 O s
196 0.205457 18 O s 181 -0.204098 17 O s
120 0.182696 13 N pz 119 0.149054 13 N py
Vector 22 Occ=2.000000D+00 E=-9.886521D-01
MO Center= -1.8D+00, 3.7D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.312974 20 O s 226 0.314450 20 O s
237 -0.312942 21 O s 241 -0.314423 21 O s
208 0.277183 19 N px 210 0.171471 19 N pz
221 -0.141443 20 O s 236 0.141429 21 O s
238 -0.128450 21 O px 225 -0.118238 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677312D-01
MO Center= -3.0D-02, 1.4D-02, 4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.185041 6 C s 81 0.185028 8 C s
66 0.178027 7 C s 19 0.174371 3 C s
4 0.160457 2 C s 34 0.160465 4 C s
55 0.130949 6 C s 85 0.130943 8 C s
23 0.122551 3 C s 50 -0.096015 6 C s
Vector 24 Occ=2.000000D+00 E=-7.924789D-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
----- ------------ --------------- ----- ------------ ---------------
19 0.263200 3 C s 66 -0.191170 7 C s
23 0.162692 3 C s 210 -0.163320 19 N pz
18 -0.131964 3 C s 70 -0.118419 7 C s
211 0.114663 19 N s 51 -0.108406 6 C s
81 -0.108261 8 C s 4 0.103079 2 C s
Vector 25 Occ=2.000000D+00 E=-7.879233D-01
MO Center= 2.3D-01, 3.0D-03, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227678 6 C s 81 -0.227760 8 C s
118 0.180504 13 N px 165 0.154133 16 N pz
4 -0.149170 2 C s 34 0.149218 4 C s
55 0.141082 6 C s 85 -0.141141 8 C s
121 -0.114935 13 N s 166 0.114903 16 N s
Vector 26 Occ=2.000000D+00 E=-7.158895D-01
MO Center= 5.4D-01, 3.3D-02, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244586 9 C s 100 0.231729 9 C s
66 0.182118 7 C s 70 0.160511 7 C s
95 -0.130146 9 C s 52 0.118030 6 C px
210 -0.118183 19 N pz 211 0.115794 19 N s
118 0.110563 13 N px 84 -0.106104 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.838083D-01
MO Center= -2.1D-01, 1.1D-03, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.184465 19 N s 118 -0.177731 13 N px
210 -0.174500 19 N pz 82 0.172848 8 C px
22 0.163130 3 C pz 121 0.161264 13 N s
166 0.161305 16 N s 54 -0.153882 6 C pz
165 0.150541 16 N pz 207 0.150035 19 N s
Vector 28 Occ=2.000000D+00 E=-6.734638D-01
MO Center= -1.1D-01, -3.5D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236453 2 C s 34 -0.236428 4 C s
8 0.224807 2 C s 38 -0.224788 4 C s
20 0.169267 3 C px 121 -0.163168 13 N s
166 0.163126 16 N s 54 -0.161594 6 C pz
118 0.138801 13 N px 82 -0.133755 8 C px
Vector 29 Occ=2.000000D+00 E=-6.345389D-01
MO Center= 4.7D-01, 3.7D-02, -7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.279082 9 C s 96 0.245861 9 C s
211 -0.191048 19 N s 66 -0.162485 7 C s
69 -0.157494 7 C pz 52 -0.155853 6 C px
8 0.151331 2 C s 38 0.151306 4 C s
70 -0.145721 7 C s 84 0.133981 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.605439D-01
MO Center= 4.9D-01, 2.9D-02, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.261624 13 N s 166 -0.261527 16 N s
136 -0.237983 14 O s 181 0.237930 17 O s
67 -0.194049 7 C px 151 -0.187050 15 O s
196 0.186962 18 O s 117 0.168693 13 N s
162 -0.168633 16 N s 55 0.165004 6 C s
Vector 31 Occ=2.000000D+00 E=-5.559965D-01
MO Center= -2.3D-01, -6.4D-02, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247668 19 N s 226 -0.200236 20 O s
241 -0.200209 21 O s 151 0.194851 15 O s
196 0.194965 18 O s 121 -0.187631 13 N s
166 -0.187802 16 N s 5 0.179492 2 C px
37 -0.169714 4 C pz 19 -0.159926 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285190D-01
MO Center= -7.3D-01, 4.5D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.263697 20 O s 241 0.263617 21 O s
211 -0.225563 19 N s 210 -0.184012 19 N pz
238 -0.178039 21 O px 223 0.171191 20 O px
136 0.158512 14 O s 181 0.158492 17 O s
222 0.146664 20 O s 237 0.146649 21 O s
Vector 33 Occ=2.000000D+00 E=-5.240864D-01
MO Center= 2.8D-01, -6.2D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.174879 13 N pz 20 0.165048 3 C px
119 0.165526 13 N py 37 -0.163060 4 C pz
164 -0.163481 16 N py 84 -0.156638 8 C pz
165 0.149980 16 N pz 52 -0.145887 6 C px
5 -0.142185 2 C px 149 0.138747 15 O py
Vector 34 Occ=2.000000D+00 E=-5.085727D-01
MO Center= 2.6D-01, -2.0D-02, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.216613 13 N py 163 0.208202 16 N px
164 0.200987 16 N py 120 -0.163850 13 N pz
150 -0.164028 15 O pz 134 0.158497 14 O py
179 0.157073 17 O py 193 0.139633 18 O px
209 0.122896 19 N py 151 0.121585 15 O s
Vector 35 Occ=2.000000D+00 E=-5.024329D-01
MO Center= -1.5D+00, 4.9D-02, 2.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.474276 19 N py 213 0.245001 19 N py
239 0.239453 21 O py 224 0.236937 20 O py
21 0.131492 3 C py 243 0.122701 21 O py
228 0.121492 20 O py 163 -0.063877 16 N px
25 0.061494 3 C py 181 -0.061644 17 O s
Vector 36 Occ=2.000000D+00 E=-4.983868D-01
MO Center= 2.0D-01, 1.2D-02, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240337 13 N px 165 0.199755 16 N pz
82 -0.182090 8 C px 7 -0.172523 2 C pz
54 -0.169526 6 C pz 136 -0.147123 14 O s
181 0.145942 17 O s 163 0.136541 16 N px
151 -0.132965 15 O s 196 0.132733 18 O s
Vector 37 Occ=2.000000D+00 E=-4.925910D-01
MO Center= 7.7D-02, 9.0D-02, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.207685 16 N py 119 0.199543 13 N py
136 -0.184250 14 O s 181 -0.184353 17 O s
135 -0.173315 14 O pz 178 0.166048 17 O px
23 -0.156986 3 C s 5 0.153924 2 C px
118 0.151544 13 N px 165 -0.144087 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.873899D-01
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266512 13 N py 164 -0.265864 16 N py
151 0.214322 15 O s 196 -0.214494 18 O s
136 -0.188694 14 O s 178 -0.189098 17 O px
181 0.188897 17 O s 195 0.183554 18 O pz
150 -0.163018 15 O pz 135 -0.158819 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794492D-01
MO Center= 2.2D-01, -9.1D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201389 15 O s 196 0.201331 18 O s
120 0.189727 13 N pz 8 -0.160956 2 C s
38 -0.160960 4 C s 136 -0.156725 14 O s
181 -0.156658 17 O s 35 0.154855 4 C px
7 -0.147804 2 C pz 163 -0.141350 16 N px
Vector 40 Occ=2.000000D+00 E=-4.731998D-01
MO Center= -1.1D+00, 3.0D-02, 1.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.280515 20 O s 238 -0.279567 21 O px
241 0.280562 21 O s 208 0.265680 19 N px
225 -0.261774 20 O pz 210 0.164312 19 N pz
120 0.147112 13 N pz 222 -0.141289 20 O s
237 0.141314 21 O s 163 0.133808 16 N px
Vector 41 Occ=2.000000D+00 E=-4.656416D-01
MO Center= 3.1D-01, -6.9D-05, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183059 7 C s 99 0.169085 9 C pz
210 0.155872 19 N pz 120 0.151673 13 N pz
7 0.147963 2 C pz 151 0.141420 15 O s
196 0.141443 18 O s 66 0.130849 7 C s
136 -0.129716 14 O s 181 -0.129700 17 O s
Vector 42 Occ=2.000000D+00 E=-4.529239D-01
MO Center= 1.3D-02, 4.8D-02, -1.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.196574 13 N pz 84 0.182911 8 C pz
163 -0.175711 16 N px 67 -0.170237 7 C px
37 0.165817 4 C pz 52 0.157171 6 C px
238 -0.155849 21 O px 179 -0.154686 17 O py
134 0.148185 14 O py 41 0.142162 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.178995D-01
MO Center= 9.1D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.324469 9 C py 68 0.245444 7 C py
110 -0.183184 10 H s 102 0.162232 9 C py
53 0.144867 6 C py 83 0.143791 8 C py
72 0.124679 7 C py 111 -0.123434 10 H s
6 0.097815 2 C py 36 0.096146 4 C py
Vector 44 Occ=2.000000D+00 E=-4.049370D-01
MO Center= -1.3D-01, 7.9D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253987 4 C px 5 0.246090 2 C px
20 -0.236828 3 C px 97 0.175195 9 C px
1 0.164977 1 H s 48 -0.164967 5 H s
7 0.161546 2 C pz 9 0.150404 2 C px
37 0.147821 4 C pz 22 -0.146507 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.883054D-01
MO Center= 6.1D-01, 5.5D-02, -9.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.312116 7 C pz 99 -0.287341 9 C pz
84 -0.200416 8 C pz 7 0.192642 2 C pz
67 -0.193302 7 C px 97 0.180884 9 C px
52 0.179608 6 C px 103 -0.159619 9 C pz
35 -0.148227 4 C px 37 0.134716 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.763089D-01
MO Center= 2.9D-01, -7.3D-02, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270106 9 C py 21 -0.226947 3 C py
6 -0.210105 2 C py 36 -0.210110 4 C py
110 -0.175186 10 H s 83 -0.154022 8 C py
53 -0.152872 6 C py 102 0.138289 9 C py
25 -0.128527 3 C py 111 -0.126949 10 H s
Vector 47 Occ=2.000000D+00 E=-3.754663D-01
MO Center= 1.0D+00, 1.7D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.310445 9 C px 112 -0.198378 11 H s
114 0.198828 12 H s 99 0.192208 9 C pz
113 -0.160888 11 H s 115 0.161315 12 H s
101 0.152466 9 C px 84 0.150874 8 C pz
35 -0.149980 4 C px 67 -0.136185 7 C px
Vector 48 Occ=2.000000D+00 E=-3.086798D-01
MO Center= -5.9D-02, 5.3D-02, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.269718 8 C py 53 -0.268061 6 C py
6 0.243747 2 C py 36 -0.241258 4 C py
87 0.167555 8 C py 57 -0.166145 6 C py
180 -0.166106 17 O pz 10 0.164469 2 C py
40 -0.164126 4 C py 135 0.129235 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.015600D-01
MO Center= 7.4D-01, -5.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.255428 15 O py 134 0.251034 14 O py
179 0.246464 17 O py 194 -0.244888 18 O py
150 0.221972 15 O pz 193 -0.215388 18 O px
135 -0.203300 14 O pz 153 -0.180560 15 O py
138 0.173810 14 O py 198 -0.173655 18 O py
Vector 50 Occ=2.000000D+00 E=-2.978900D-01
MO Center= 7.3D-01, -4.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.257911 15 O py 194 0.252024 18 O py
134 0.247119 14 O py 179 -0.239802 17 O py
135 -0.210274 14 O pz 150 0.204030 15 O pz
178 -0.185638 17 O px 153 -0.179807 15 O py
198 0.176148 18 O py 138 0.173735 14 O py
Vector 51 Occ=2.000000D+00 E=-2.952341D-01
MO Center= -1.7D+00, 3.0D-02, 2.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.455296 20 O py 239 -0.455427 21 O py
228 0.316847 20 O py 243 -0.316941 21 O py
83 -0.079785 8 C py 53 0.079008 6 C py
150 -0.071042 15 O pz 193 -0.070008 18 O px
216 0.068833 19 N dxy 57 0.065258 6 C py
Vector 52 Occ=2.000000D+00 E=-2.925434D-01
MO Center= 9.4D-02, -1.3D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.263248 3 C py 68 -0.222134 7 C py
148 -0.184787 15 O px 25 0.166474 3 C py
193 0.157381 18 O px 53 -0.152482 6 C py
72 -0.150921 7 C py 83 -0.147993 8 C py
98 0.134502 9 C py 240 -0.129896 21 O pz
Vector 53 Occ=2.000000D+00 E=-2.893714D-01
MO Center= -9.7D-02, 1.5D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.270054 14 O px 180 -0.265361 17 O pz
21 0.190254 3 C py 137 0.184710 14 O px
184 -0.180241 17 O pz 240 0.177409 21 O pz
148 0.172542 15 O px 195 -0.166022 18 O pz
225 0.146485 20 O pz 68 -0.136009 7 C py
Vector 54 Occ=2.000000D+00 E=-2.786953D-01
MO Center= -1.0D+00, 1.2D-01, 1.7D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.325628 21 O pz 225 0.284212 20 O pz
23 0.246734 3 C s 244 0.223771 21 O pz
223 -0.222402 20 O px 133 -0.204184 14 O px
229 0.199752 20 O pz 180 0.189023 17 O pz
22 0.169927 3 C pz 238 -0.155304 21 O px
Vector 55 Occ=2.000000D+00 E=-2.778500D-01
MO Center= 7.0D-01, -1.7D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.324149 15 O px 133 0.262396 14 O px
195 0.247078 18 O pz 152 0.230719 15 O px
193 0.226160 18 O px 180 0.220583 17 O pz
137 0.187298 14 O px 199 0.179879 18 O pz
82 0.167345 8 C px 184 0.156049 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.634787D-01
MO Center= 5.6D-01, -1.9D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.290152 15 O px 193 -0.265168 18 O px
180 0.239874 17 O pz 152 0.194757 15 O px
133 -0.183243 14 O px 197 -0.182565 18 O px
150 0.172816 15 O pz 195 -0.164641 18 O pz
68 -0.163787 7 C py 184 0.160697 17 O pz
Vector 57 Occ=2.000000D+00 E=-2.633878D-01
MO Center= -1.6D+00, 3.1D-02, 2.8D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 0.452412 20 O px 240 0.453651 21 O pz
227 0.309353 20 O px 244 0.305094 21 O pz
225 -0.157025 20 O pz 8 -0.134313 2 C s
88 0.124697 8 C pz 38 0.113701 4 C s
41 -0.104472 4 C pz 9 -0.097101 2 C px
Vector 58 Occ=2.000000D+00 E=-2.579086D-01
MO Center= 4.8D-01, 9.2D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301298 17 O pz 133 0.280455 14 O px
193 -0.221033 18 O px 184 0.204460 17 O pz
148 -0.201723 15 O px 137 0.189605 14 O px
134 -0.177054 14 O py 179 0.160366 17 O py
36 -0.156034 4 C py 150 -0.156322 15 O pz
Vector 59 Occ=0.000000D+00 E=-1.506103D-01
MO Center= -5.3D-01, 1.3D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307762 19 N py 68 0.295618 7 C py
72 0.271764 7 C py 224 -0.268782 20 O py
239 -0.268920 21 O py 228 -0.224005 20 O py
243 -0.224107 21 O py 213 0.215969 19 N py
25 0.183861 3 C py 10 -0.165128 2 C py
Vector 60 Occ=0.000000D+00 E=-1.461065D-01
MO Center= 3.5D-01, -2.7D-02, -5.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239123 2 C py 10 0.238961 2 C py
40 -0.240095 4 C py 36 -0.238832 4 C py
119 -0.220219 13 N py 164 0.213716 16 N py
149 0.187549 15 O py 194 -0.185100 18 O py
120 0.180191 13 N pz 134 0.180160 14 O py
Vector 61 Occ=0.000000D+00 E=-1.357652D-01
MO Center= -1.9D-02, -1.2D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267503 19 N py 119 0.236950 13 N py
164 0.230528 16 N py 70 -0.220187 7 C s
224 -0.209702 20 O py 239 -0.209391 21 O py
123 0.200216 13 N py 213 0.200172 19 N py
168 0.196974 16 N py 120 -0.193050 13 N pz
Vector 62 Occ=0.000000D+00 E=-7.796817D-02
MO Center= 2.1D-01, 1.1D-02, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.348715 6 C py 87 -0.347797 8 C py
53 0.324215 6 C py 83 -0.324594 8 C py
10 0.302351 2 C py 40 -0.299979 4 C py
6 0.243745 2 C py 36 -0.242944 4 C py
119 0.201488 13 N py 164 -0.194253 16 N py
Vector 63 Occ=0.000000D+00 E=-6.603959D-02
MO Center= -3.7D-01, -8.9D-03, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.366248 3 C py 209 -0.356028 19 N py
72 0.345117 7 C py 21 0.339977 3 C py
68 0.311868 7 C py 213 -0.285718 19 N py
57 -0.220296 6 C py 87 -0.218164 8 C py
53 -0.210716 6 C py 83 -0.208591 8 C py
Vector 64 Occ=0.000000D+00 E= 8.513287D-03
MO Center= -1.1D-01, 2.7D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.766647 13 N s 166 0.766742 16 N s
211 0.679118 19 N s 55 -0.612685 6 C s
85 -0.612549 8 C s 2 0.549158 1 H s
49 0.549301 5 H s 100 0.481630 9 C s
23 -0.399188 3 C s 86 -0.317979 8 C px
Vector 65 Occ=0.000000D+00 E= 4.762884D-02
MO Center= -5.1D-02, -4.2D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.491370 3 C py 111 0.454866 10 H s
10 0.449819 2 C py 40 0.446861 4 C py
87 -0.367009 8 C py 57 -0.362364 6 C py
21 -0.352440 3 C py 6 0.296240 2 C py
36 0.295790 4 C py 72 0.295355 7 C py
Vector 66 Occ=0.000000D+00 E= 6.339304D-02
MO Center= 2.3D-01, 7.3D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.796303 13 N s 166 -0.796556 16 N s
2 0.748648 1 H s 49 -0.748580 5 H s
113 -0.565617 11 H s 115 0.565323 12 H s
39 -0.391938 4 C px 101 -0.382105 9 C px
9 -0.357525 2 C px 86 -0.331318 8 C px
Vector 67 Occ=0.000000D+00 E= 6.554494D-02
MO Center= 2.0D-01, 7.3D-02, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.369437 9 C s 211 -0.813701 19 N s
113 -0.586827 11 H s 115 -0.587207 12 H s
58 0.554459 6 C pz 2 -0.522285 1 H s
49 -0.522497 5 H s 111 -0.523271 10 H s
86 -0.497971 8 C px 11 0.486051 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.223339D-02
MO Center= 1.1D+00, -8.9D-02, -1.7D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.682405 9 C s 111 -1.120245 10 H s
113 -0.793492 11 H s 115 -0.794081 12 H s
121 -0.633610 13 N s 166 -0.634032 16 N s
103 -0.492680 9 C pz 211 0.476102 19 N s
70 -0.360544 7 C s 101 0.295519 9 C px
Vector 69 Occ=0.000000D+00 E= 1.038936D-01
MO Center= 1.1D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.186600 11 H s 115 -1.185939 12 H s
101 0.884281 9 C px 55 0.793743 6 C s
85 -0.793729 8 C s 121 0.567187 13 N s
166 -0.566660 16 N s 103 0.547052 9 C pz
11 -0.332125 2 C pz 97 0.287284 9 C px
Vector 70 Occ=0.000000D+00 E= 1.146765D-01
MO Center= -7.0D-01, 5.3D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.290154 1 H s 49 1.290547 5 H s
39 1.051065 4 C px 26 1.023813 3 C pz
211 -1.021577 19 N s 11 -0.896447 2 C pz
73 0.763815 7 C pz 86 0.701676 8 C px
24 -0.632641 3 C px 100 0.599653 9 C s
Vector 71 Occ=0.000000D+00 E= 1.256120D-01
MO Center= 1.4D+00, -2.9D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.403500 10 H s 102 1.213928 9 C py
113 -0.852096 11 H s 115 -0.852299 12 H s
70 0.671902 7 C s 98 0.420284 9 C py
72 -0.386123 7 C py 23 0.279085 3 C s
151 0.235519 15 O s 196 0.235645 18 O s
Vector 72 Occ=0.000000D+00 E= 1.326804D-01
MO Center= -3.3D-01, 5.1D-02, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.189985 1 H s 49 -1.189558 5 H s
8 -1.088288 2 C s 38 1.088074 4 C s
121 -0.828728 13 N s 166 0.828869 16 N s
55 -0.772053 6 C s 85 0.771872 8 C s
39 -0.574842 4 C px 11 -0.433409 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.510329D-01
MO Center= 5.0D-01, 4.6D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.850861 7 C s 23 1.581451 3 C s
103 -0.945612 9 C pz 55 -0.833911 6 C s
85 -0.833837 8 C s 100 -0.797537 9 C s
41 -0.663275 4 C pz 9 0.622681 2 C px
121 0.584900 13 N s 166 0.584687 16 N s
Vector 74 Occ=0.000000D+00 E= 1.780662D-01
MO Center= 3.4D-01, 2.7D-02, -5.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.785653 13 N s 166 -0.786199 16 N s
24 0.740911 3 C px 122 0.742499 13 N px
136 -0.647942 14 O s 181 0.648141 17 O s
169 0.580075 16 N pz 8 -0.573657 2 C s
38 0.573294 4 C s 41 0.568674 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.845559D-01
MO Center= -1.5D+00, 4.8D-02, 2.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.127076 19 N s 70 0.998699 7 C s
214 0.998769 19 N pz 226 -0.848700 20 O s
241 -0.848560 21 O s 26 0.804139 3 C pz
212 -0.616963 19 N px 242 -0.609352 21 O px
227 0.531467 20 O px 9 -0.510789 2 C px
Vector 76 Occ=0.000000D+00 E= 1.915683D-01
MO Center= 8.1D-01, -1.1D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.296660 9 C s 58 -0.759322 6 C pz
122 0.760775 13 N px 8 0.741548 2 C s
38 0.742086 4 C s 86 0.692159 8 C px
70 -0.676277 7 C s 169 -0.672182 16 N pz
121 0.653797 13 N s 166 0.652669 16 N s
Vector 77 Occ=0.000000D+00 E= 2.030385D-01
MO Center= -2.5D-01, 9.6D-02, 4.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.221786 6 C s 85 1.220570 8 C s
11 1.173226 2 C pz 58 -1.091196 6 C pz
86 -1.023569 8 C px 39 0.931582 4 C px
41 -0.756464 4 C pz 8 -0.696611 2 C s
38 0.696104 4 C s 2 -0.666946 1 H s
Vector 78 Occ=0.000000D+00 E= 2.099932D-01
MO Center= 2.9D-01, 3.6D-03, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.790137 7 C pz 23 1.714205 3 C s
100 1.603726 9 C s 103 1.220732 9 C pz
71 -1.104461 7 C px 55 -1.065874 6 C s
85 -1.068320 8 C s 9 0.928785 2 C px
41 -0.901366 4 C pz 86 0.878658 8 C px
Vector 79 Occ=0.000000D+00 E= 2.399265D-01
MO Center= 1.1D-01, 1.0D-02, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.117134 6 C s 85 -2.115466 8 C s
71 1.157393 7 C px 41 0.870127 4 C pz
24 0.844095 3 C px 73 0.716122 7 C pz
9 0.705100 2 C px 101 -0.578405 9 C px
169 -0.548625 16 N pz 122 -0.542316 13 N px
Vector 80 Occ=0.000000D+00 E= 2.543370D-01
MO Center= 6.9D-02, 6.2D-03, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.724186 3 C s 55 -1.006770 6 C s
85 -1.009362 8 C s 41 -0.937944 4 C pz
70 -0.790073 7 C s 9 0.779490 2 C px
56 0.705654 6 C px 88 -0.707671 8 C pz
136 0.645728 14 O s 181 0.644977 17 O s
Vector 81 Occ=0.000000D+00 E= 2.669817D-01
MO Center= 7.1D-02, -9.9D-03, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.785803 13 N pz 212 -0.748528 19 N px
136 -0.703187 14 O s 168 -0.703491 16 N py
181 0.703964 17 O s 151 0.683111 15 O s
196 -0.683688 18 O s 123 0.670663 13 N py
167 0.647476 16 N px 226 0.581005 20 O s
Vector 82 Occ=0.000000D+00 E= 3.522658D-01
MO Center= -1.3D-01, 8.2D-02, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.351054 4 C pz 24 3.234547 3 C px
9 3.140367 2 C px 88 -2.706590 8 C pz
71 -2.639046 7 C px 56 -2.541847 6 C px
26 1.990699 3 C pz 73 -1.645370 7 C pz
11 -1.211091 2 C pz 212 -1.185120 19 N px
Vector 83 Occ=0.000000D+00 E= 3.538933D-01
MO Center= 3.2D-01, 5.1D-02, -5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.551002 2 C s 38 3.557690 4 C s
55 -2.688506 6 C s 85 -2.687641 8 C s
23 -2.556432 3 C s 39 2.542167 4 C px
26 2.415383 3 C pz 58 -2.416938 6 C pz
11 -2.361238 2 C pz 86 2.295684 8 C px
Vector 84 Occ=0.000000D+00 E= 3.612252D-01
MO Center= 3.0D-01, 1.1D-02, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.663153 7 C s 73 2.421238 7 C pz
56 -2.315544 6 C px 23 -2.079813 3 C s
86 1.867858 8 C px 88 1.665266 8 C pz
71 -1.507267 7 C px 55 -1.229046 6 C s
85 -1.228204 8 C s 100 1.228780 9 C s
Vector 85 Occ=0.000000D+00 E= 3.694887D-01
MO Center= -5.3D-01, 7.3D-04, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.413811 2 C s 38 -2.412589 4 C s
88 -1.709467 8 C pz 71 -1.603780 7 C px
58 1.477518 6 C pz 56 -1.165912 6 C px
24 -1.048265 3 C px 73 -0.992102 7 C pz
212 0.958273 19 N px 11 -0.828376 2 C pz
Vector 86 Occ=0.000000D+00 E= 4.157671D-01
MO Center= 9.2D-03, -2.0D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.410763 7 C py 6 0.406843 2 C py
36 0.407045 4 C py 53 0.388993 6 C py
83 0.389779 8 C py 21 0.359295 3 C py
70 0.330064 7 C s 40 -0.306080 4 C py
10 -0.301346 2 C py 87 -0.300870 8 C py
Vector 87 Occ=0.000000D+00 E= 4.258126D-01
MO Center= 2.4D-02, 2.4D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.919627 7 C s 55 0.531385 6 C s
85 0.531245 8 C s 73 0.523864 7 C pz
23 0.520074 3 C s 122 0.506052 13 N px
51 -0.489352 6 C s 81 -0.489305 8 C s
86 0.481290 8 C px 4 -0.466541 2 C s
Vector 88 Occ=0.000000D+00 E= 4.302451D-01
MO Center= 6.7D-01, -1.4D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.248235 6 C s 85 -1.249089 8 C s
86 -1.212708 8 C px 58 -1.206022 6 C pz
122 -1.023381 13 N px 169 -0.864050 16 N pz
167 -0.561764 16 N px 101 -0.520870 9 C px
71 0.502457 7 C px 82 0.377543 8 C px
Vector 89 Occ=0.000000D+00 E= 4.365820D-01
MO Center= -8.1D-01, -1.9D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.776558 3 C pz 214 1.252982 19 N pz
24 -1.100501 3 C px 23 0.854494 3 C s
8 0.833071 2 C s 38 0.832413 4 C s
212 -0.774991 19 N px 55 -0.675041 6 C s
85 -0.674066 8 C s 39 0.627977 4 C px
Vector 90 Occ=0.000000D+00 E= 4.594795D-01
MO Center= 5.0D-01, 1.7D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.841926 9 C py 98 -0.421228 9 C py
21 0.377908 3 C py 26 -0.329024 3 C pz
68 -0.327079 7 C py 8 -0.318178 2 C s
11 0.319008 2 C pz 38 -0.318561 4 C s
103 0.306748 9 C pz 110 0.304569 10 H s
Vector 91 Occ=0.000000D+00 E= 4.705665D-01
MO Center= 3.7D-01, -7.7D-02, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.055762 2 C s 38 1.055731 4 C s
11 -0.943602 2 C pz 55 -0.934814 6 C s
85 -0.934912 8 C s 39 0.780086 4 C px
70 0.733415 7 C s 26 0.723154 3 C pz
86 0.708445 8 C px 58 -0.618293 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.862119D-01
MO Center= -1.3D-01, -4.3D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.601006 2 C py 40 -0.603860 4 C py
6 -0.536233 2 C py 36 0.533360 4 C py
88 -0.382985 8 C pz 168 -0.384884 16 N py
123 0.372099 13 N py 53 0.366479 6 C py
83 -0.364839 8 C py 58 0.302927 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.020481D-01
MO Center= 1.9D-01, 7.7D-03, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.619535 6 C px 88 1.406013 8 C pz
9 -1.066109 2 C px 71 1.044278 7 C px
41 -0.990140 4 C pz 101 -0.884015 9 C px
86 0.834887 8 C px 24 -0.805534 3 C px
8 0.672662 2 C s 38 -0.672087 4 C s
Vector 94 Occ=0.000000D+00 E= 5.317801D-01
MO Center= -4.8D-02, -9.6D-02, 7.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.960238 3 C s 55 0.699354 6 C s
85 0.698998 8 C s 70 -0.664597 7 C s
8 -0.501745 2 C s 38 -0.503889 4 C s
102 -0.478851 9 C py 82 -0.457496 8 C px
54 0.417078 6 C pz 22 -0.403731 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.344577D-01
MO Center= -3.9D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.459494 7 C px 88 1.146584 8 C pz
56 1.070189 6 C px 73 0.903718 7 C pz
24 -0.894414 3 C px 101 -0.730056 9 C px
9 -0.559939 2 C px 26 -0.554505 3 C pz
41 -0.541019 4 C pz 85 -0.470100 8 C s
Vector 96 Occ=0.000000D+00 E= 5.382803D-01
MO Center= -1.9D-01, 1.9D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.634407 9 C py 23 0.571375 3 C s
70 -0.563570 7 C s 57 -0.510338 6 C py
87 -0.502319 8 C py 25 0.458449 3 C py
21 -0.432136 3 C py 55 0.433067 6 C s
85 0.427752 8 C s 213 0.401489 19 N py
Vector 97 Occ=0.000000D+00 E= 5.567832D-01
MO Center= 8.8D-02, 9.2D-03, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.677681 2 C py 40 -0.670062 4 C py
87 -0.640695 8 C py 57 0.630763 6 C py
55 -0.610877 6 C s 85 0.611109 8 C s
71 -0.409843 7 C px 36 0.406705 4 C py
53 -0.403982 6 C py 6 -0.396637 2 C py
Vector 98 Occ=0.000000D+00 E= 5.683978D-01
MO Center= 1.4D-01, 4.9D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.040241 16 N py 123 -1.002638 13 N py
25 0.975575 3 C py 70 0.759994 7 C s
10 -0.754806 2 C py 40 -0.747392 4 C py
124 -0.703004 13 N pz 151 -0.634633 15 O s
196 -0.635175 18 O s 167 0.610432 16 N px
Vector 99 Occ=0.000000D+00 E= 6.060983D-01
MO Center= 2.3D-01, 6.2D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.687806 3 C s 41 -1.209798 4 C pz
70 -1.164303 7 C s 9 1.146821 2 C px
56 1.044882 6 C px 122 -0.950973 13 N px
169 0.909970 16 N pz 88 -0.799605 8 C pz
214 0.663807 19 N pz 86 -0.641345 8 C px
Vector 100 Occ=0.000000D+00 E= 6.074517D-01
MO Center= 7.7D-01, -4.2D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.423601 7 C px 101 -1.608103 9 C px
56 1.558073 6 C px 73 1.503013 7 C pz
88 1.413790 8 C pz 55 1.070897 6 C s
85 -1.056420 8 C s 103 -0.998800 9 C pz
24 -0.980325 3 C px 9 -0.971629 2 C px
Vector 101 Occ=0.000000D+00 E= 6.248157D-01
MO Center= 5.4D-01, 5.8D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.105376 7 C px 122 -1.041481 13 N px
24 0.897719 3 C px 58 -0.895301 6 C pz
167 -0.849702 16 N px 55 0.802648 6 C s
85 -0.803028 8 C s 86 -0.741066 8 C px
169 -0.724966 16 N pz 9 0.709475 2 C px
Vector 102 Occ=0.000000D+00 E= 6.312738D-01
MO Center= -5.2D-01, 2.2D-01, 8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.091636 8 C pz 56 1.075118 6 C px
70 -0.972571 7 C s 11 -0.906578 2 C pz
41 -0.800280 4 C pz 214 0.779622 19 N pz
55 -0.735715 6 C s 85 -0.737561 8 C s
102 -0.701890 9 C py 168 0.672060 16 N py
Vector 103 Occ=0.000000D+00 E= 6.349201D-01
MO Center= -1.8D-01, -2.1D-01, 2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.004520 7 C s 211 0.761271 19 N s
103 -0.681569 9 C pz 73 -0.635076 7 C pz
102 0.564427 9 C py 214 0.548362 19 N pz
23 -0.521593 3 C s 101 0.450652 9 C px
66 -0.401794 7 C s 71 0.387702 7 C px
Vector 104 Occ=0.000000D+00 E= 6.513614D-01
MO Center= 7.0D-01, -3.9D-02, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.569459 7 C pz 103 1.229127 9 C pz
71 -0.977975 7 C px 101 -0.761911 9 C px
55 -0.745132 6 C s 85 -0.743923 8 C s
56 -0.719193 6 C px 88 0.709378 8 C pz
211 0.552500 19 N s 66 0.522583 7 C s
Vector 105 Occ=0.000000D+00 E= 6.857163D-01
MO Center= -2.0D-01, -7.1D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.659308 2 C s 38 -1.654411 4 C s
24 -1.570709 3 C px 212 1.487735 19 N px
168 -1.299192 16 N py 58 1.268265 6 C pz
124 1.259700 13 N pz 123 1.248302 13 N py
39 -1.229637 4 C px 88 -1.117643 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.928914D-01
MO Center= -2.3D-01, 2.8D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.792753 7 C s 56 -2.530744 6 C px
88 2.490429 8 C pz 124 -1.499812 13 N pz
23 -1.483920 3 C s 8 -1.402456 2 C s
38 -1.396731 4 C s 211 1.348803 19 N s
41 1.303797 4 C pz 167 1.191870 16 N px
Vector 107 Occ=0.000000D+00 E= 6.979970D-01
MO Center= -6.3D-01, 7.2D-02, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.286011 3 C px 212 -1.799095 19 N px
26 1.421845 3 C pz 9 1.277033 2 C px
38 1.121586 4 C s 8 -1.107220 2 C s
214 -1.112465 19 N pz 41 1.026305 4 C pz
168 -0.937910 16 N py 242 -0.935999 21 O px
Vector 108 Occ=0.000000D+00 E= 7.026602D-01
MO Center= 1.5D-01, -5.2D-02, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.502347 7 C py 23 1.252678 3 C s
25 -1.145956 3 C py 57 -1.116108 6 C py
87 -1.064890 8 C py 40 0.921251 4 C py
102 -0.898491 9 C py 10 0.887229 2 C py
41 -0.751902 4 C pz 9 0.703150 2 C px
Vector 109 Occ=0.000000D+00 E= 7.113506D-01
MO Center= -4.0D-01, -1.1D-01, 6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.914638 3 C py 213 -0.862641 19 N py
23 -0.777938 3 C s 70 0.718089 7 C s
39 0.665793 4 C px 87 -0.624087 8 C py
102 -0.600043 9 C py 55 -0.596042 6 C s
85 -0.597005 8 C s 57 -0.577288 6 C py
Vector 110 Occ=0.000000D+00 E= 7.191754D-01
MO Center= -6.0D-01, 5.0D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.378216 3 C s 39 -2.844800 4 C px
11 2.319773 2 C pz 86 -1.967771 8 C px
85 1.859740 8 C s 55 1.846073 6 C s
73 -1.775787 7 C pz 9 1.716229 2 C px
26 -1.715592 3 C pz 58 1.680461 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.201890D-01
MO Center= 3.2D-01, 1.2D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.803046 8 C pz 56 1.575621 6 C px
24 -1.409353 3 C px 41 -1.111758 4 C pz
124 -0.987017 13 N pz 58 -0.903683 6 C pz
11 0.883024 2 C pz 26 -0.850836 3 C pz
55 -0.827293 6 C s 9 -0.807725 2 C px
Vector 112 Occ=0.000000D+00 E= 7.341364D-01
MO Center= 3.8D-01, 6.2D-02, -6.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.571685 6 C s 85 -2.573193 8 C s
71 1.905757 7 C px 8 -1.664060 2 C s
38 1.664436 4 C s 24 1.342413 3 C px
88 1.297961 8 C pz 73 1.180487 7 C pz
58 -1.056266 6 C pz 121 1.054424 13 N s
Vector 113 Occ=0.000000D+00 E= 7.558679D-01
MO Center= -5.8D-01, 7.9D-02, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.681032 6 C s 85 -1.660917 8 C s
9 1.617582 2 C px 212 1.375814 19 N px
39 1.309703 4 C px 166 -1.277139 16 N s
121 1.270215 13 N s 2 -1.194880 1 H s
49 1.185231 5 H s 86 -1.185110 8 C px
Vector 114 Occ=0.000000D+00 E= 7.573885D-01
MO Center= 8.9D-01, -5.6D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.509332 8 C s 55 1.489717 6 C s
11 1.237865 2 C pz 39 -1.085881 4 C px
26 -1.040137 3 C pz 211 0.881759 19 N s
102 -0.800439 9 C py 111 -0.761198 10 H s
49 -0.730895 5 H s 2 -0.714894 1 H s
Vector 115 Occ=0.000000D+00 E= 7.823476D-01
MO Center= 2.6D-02, 2.5D-01, -2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.274664 2 C pz 55 2.236502 6 C s
85 2.237378 8 C s 39 -2.156501 4 C px
26 -1.803811 3 C pz 211 1.435306 19 N s
2 -1.247939 1 H s 49 -1.248800 5 H s
8 -1.204140 2 C s 38 -1.204990 4 C s
Vector 116 Occ=0.000000D+00 E= 7.899139D-01
MO Center= 6.5D-01, -4.7D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.823866 13 N s 166 -0.824336 16 N s
153 -0.598974 15 O py 198 0.596695 18 O py
183 -0.575340 17 O py 24 -0.550983 3 C px
138 0.543732 14 O py 11 0.538238 2 C pz
2 -0.471045 1 H s 49 0.470276 5 H s
Vector 117 Occ=0.000000D+00 E= 8.078585D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.976617 3 C s 86 -1.723350 8 C px
39 -1.707601 4 C px 73 -1.661217 7 C pz
70 -1.475048 7 C s 56 1.358059 6 C px
11 1.313708 2 C pz 58 1.276033 6 C pz
26 -1.244058 3 C pz 211 1.204084 19 N s
Vector 118 Occ=0.000000D+00 E= 8.203780D-01
MO Center= 6.0D-01, -2.7D-02, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.376735 7 C s 111 -1.104603 10 H s
23 -1.072714 3 C s 88 0.909649 8 C pz
56 -0.797901 6 C px 72 -0.694948 7 C py
110 0.650319 10 H s 57 0.642861 6 C py
9 -0.605386 2 C px 87 0.600038 8 C py
Vector 119 Occ=0.000000D+00 E= 8.443670D-01
MO Center= 8.0D-01, 1.6D-01, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.959832 3 C px 55 1.930119 6 C s
85 -1.932626 8 C s 41 1.545766 4 C pz
9 1.467382 2 C px 8 -1.288938 2 C s
38 1.289507 4 C s 26 1.213636 3 C pz
124 -0.877501 13 N pz 71 0.864777 7 C px
Vector 120 Occ=0.000000D+00 E= 8.552782D-01
MO Center= 1.4D-01, -1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.947529 7 C s 100 -1.549371 9 C s
23 -1.427258 3 C s 88 1.235294 8 C pz
38 -1.025716 4 C s 8 -1.018758 2 C s
56 -0.943981 6 C px 58 0.943848 6 C pz
41 0.826665 4 C pz 55 0.657022 6 C s
Vector 121 Occ=0.000000D+00 E= 8.605145D-01
MO Center= -8.1D-01, 3.6D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.930171 8 C pz 56 0.714155 6 C px
168 0.655528 16 N py 123 -0.641085 13 N py
136 0.639270 14 O s 181 -0.635340 17 O s
124 -0.624728 13 N pz 228 -0.606161 20 O py
243 0.607446 21 O py 58 -0.521747 6 C pz
Vector 122 Occ=0.000000D+00 E= 8.675528D-01
MO Center= 4.8D-01, -1.2D-01, -8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.202838 3 C s 124 -1.009359 13 N pz
168 -0.939669 16 N py 181 0.899808 17 O s
70 0.893876 7 C s 123 -0.889551 13 N py
136 0.887798 14 O s 196 -0.857491 18 O s
151 -0.848009 15 O s 167 0.821564 16 N px
Vector 123 Occ=0.000000D+00 E= 8.729030D-01
MO Center= 1.6D-01, 8.5D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.709820 13 N pz 136 -0.685528 14 O s
167 0.681310 16 N px 58 0.673893 6 C pz
181 0.674828 17 O s 115 0.646772 12 H s
113 -0.642516 11 H s 168 -0.636036 16 N py
123 0.601383 13 N py 88 -0.574995 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.802548D-01
MO Center= -1.5D-01, -4.4D-02, 2.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.322931 8 C pz 56 1.991092 6 C px
8 -1.861507 2 C s 38 1.866235 4 C s
71 1.797255 7 C px 58 -1.189380 6 C pz
11 1.178226 2 C pz 73 1.108120 7 C pz
55 0.981523 6 C s 85 -0.978137 8 C s
Vector 125 Occ=0.000000D+00 E= 8.889860D-01
MO Center= 9.2D-01, -1.2D-01, -1.5D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.072670 9 C s 70 1.038197 7 C s
23 1.004598 3 C s 113 -0.837877 11 H s
115 -0.839461 12 H s 9 0.811152 2 C px
136 0.705308 14 O s 181 0.705009 17 O s
124 -0.668158 13 N pz 167 0.671050 16 N px
Vector 126 Occ=0.000000D+00 E= 9.116345D-01
MO Center= -1.2D+00, 1.6D-01, 1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.666199 19 N s 23 1.559642 3 C s
41 -1.425740 4 C pz 85 -1.255715 8 C s
73 1.035867 7 C pz 241 -1.000845 21 O s
55 -0.932669 6 C s 226 -0.845584 20 O s
227 0.712124 20 O px 56 0.702825 6 C px
Vector 127 Occ=0.000000D+00 E= 9.119221D-01
MO Center= -8.6D-02, 1.7D-01, 6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.975096 7 C px 88 2.797525 8 C pz
56 2.063588 6 C px 58 -1.866297 6 C pz
11 1.804252 2 C pz 73 1.664567 7 C pz
41 -1.582108 4 C pz 24 -1.390037 3 C px
9 -1.313645 2 C px 55 1.069905 6 C s
Vector 128 Occ=0.000000D+00 E= 9.200804D-01
MO Center= -1.5D+00, 1.1D-02, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.133162 19 N py 243 -0.929629 21 O py
228 -0.920062 20 O py 55 0.651189 6 C s
85 0.651382 8 C s 11 0.567474 2 C pz
224 0.531315 20 O py 239 0.533519 21 O py
39 -0.467923 4 C px 25 -0.432705 3 C py
Vector 129 Occ=0.000000D+00 E= 9.600448D-01
MO Center= 3.8D-01, 2.5D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.474005 9 C s 39 1.052335 4 C px
11 -1.043994 2 C pz 124 0.836007 13 N pz
55 -0.776147 6 C s 85 -0.775143 8 C s
121 -0.714147 13 N s 166 -0.713947 16 N s
151 0.677913 15 O s 196 0.677633 18 O s
Vector 130 Occ=0.000000D+00 E= 9.761859D-01
MO Center= -3.0D-01, 1.9D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.697689 7 C s 100 -1.845460 9 C s
86 1.359440 8 C px 26 1.351647 3 C pz
39 1.346161 4 C px 73 1.171615 7 C pz
11 -1.161738 2 C pz 85 -1.164361 8 C s
55 -1.156132 6 C s 121 -1.153148 13 N s
Vector 131 Occ=0.000000D+00 E= 9.891080D-01
MO Center= -2.0D-01, 3.5D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.644713 6 C s 85 1.633680 8 C s
11 1.555244 2 C pz 24 -1.410989 3 C px
41 -1.263649 4 C pz 39 1.121897 4 C px
2 -1.060678 1 H s 8 1.064774 2 C s
38 -1.063418 4 C s 49 1.060640 5 H s
Vector 132 Occ=0.000000D+00 E= 9.899812D-01
MO Center= 3.1D-01, 1.5D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.206250 9 C s 122 1.074559 13 N px
73 0.979443 7 C pz 23 -0.911921 3 C s
167 -0.896900 16 N px 214 -0.814401 19 N pz
169 -0.748069 16 N pz 226 0.698296 20 O s
241 0.694718 21 O s 211 -0.691103 19 N s
Vector 133 Occ=0.000000D+00 E= 9.960805D-01
MO Center= 5.9D-01, -2.9D-01, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.269773 6 C s 85 -2.267806 8 C s
71 1.926962 7 C px 88 1.545921 8 C pz
58 -1.199792 6 C pz 73 1.188644 7 C pz
56 1.124912 6 C px 121 0.823461 13 N s
166 -0.821593 16 N s 198 0.582235 18 O py
Vector 134 Occ=0.000000D+00 E= 1.016982D+00
MO Center= 1.1D-01, -1.7D-03, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.380879 8 C pz 56 2.162061 6 C px
38 2.041495 4 C s 8 -2.010471 2 C s
55 -1.408674 6 C s 85 1.405993 8 C s
41 -1.331335 4 C pz 9 -1.319643 2 C px
58 -1.094610 6 C pz 71 0.972665 7 C px
Vector 135 Occ=0.000000D+00 E= 1.018662D+00
MO Center= 6.8D-01, -2.4D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.077483 7 C s 88 1.648629 8 C pz
56 -1.603426 6 C px 100 1.341760 9 C s
73 1.107587 7 C pz 169 -1.072883 16 N pz
8 -0.977349 2 C s 124 -0.930188 13 N pz
38 -0.913537 4 C s 166 -0.783453 16 N s
Vector 136 Occ=0.000000D+00 E= 1.035916D+00
MO Center= 5.6D-01, -2.0D-02, -8.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.459495 7 C px 73 1.464903 7 C pz
88 1.344713 8 C pz 56 1.263191 6 C px
166 1.055213 16 N s 121 -1.030923 13 N s
101 -0.842972 9 C px 8 -0.808106 2 C s
122 0.784812 13 N px 38 0.772243 4 C s
Vector 137 Occ=0.000000D+00 E= 1.038335D+00
MO Center= 5.2D-01, -9.9D-02, -8.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.563496 3 C s 73 -2.268231 7 C pz
86 -1.877464 8 C px 100 -1.818074 9 C s
58 1.522633 6 C pz 39 -1.407526 4 C px
71 1.365871 7 C px 9 1.354689 2 C px
56 1.097325 6 C px 11 0.911412 2 C pz
Vector 138 Occ=0.000000D+00 E= 1.054966D+00
MO Center= 2.9D-01, -1.9D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.798561 13 N s 166 -1.795459 16 N s
8 1.752686 2 C s 38 -1.760129 4 C s
136 -1.195783 14 O s 181 1.195391 17 O s
88 -0.906888 8 C pz 151 -0.907231 15 O s
196 0.906433 18 O s 167 0.895989 16 N px
Vector 139 Occ=0.000000D+00 E= 1.085872D+00
MO Center= -4.5D-02, 1.0D-01, 9.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.828406 16 N s 121 2.794886 13 N s
86 -2.148465 8 C px 58 1.796651 6 C pz
122 -1.540604 13 N px 214 -1.312160 19 N pz
55 -1.286249 6 C s 56 1.279994 6 C px
85 -1.274395 8 C s 169 1.232160 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.087051D+00
MO Center= -1.1D-01, -6.3D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.369447 13 N s 166 -1.281755 16 N s
58 -1.193673 6 C pz 86 -1.084267 8 C px
71 1.046862 7 C px 8 -0.982306 2 C s
38 0.931104 4 C s 151 -0.781465 15 O s
196 0.763630 18 O s 136 -0.692953 14 O s
Vector 141 Occ=0.000000D+00 E= 1.087800D+00
MO Center= 3.4D-01, -4.9D-02, -5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.460188 7 C s 8 -3.277877 2 C s
38 -3.289642 4 C s 88 2.976988 8 C pz
56 -2.644234 6 C px 58 1.388342 6 C pz
23 1.332443 3 C s 41 1.293971 4 C pz
9 -1.091838 2 C px 100 -1.074965 9 C s
Vector 142 Occ=0.000000D+00 E= 1.147351D+00
MO Center= -4.5D-01, 9.0D-02, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.136555 8 C pz 56 4.949818 6 C px
41 -4.557908 4 C pz 24 -4.106210 3 C px
9 -4.001638 2 C px 71 3.845025 7 C px
26 -2.544859 3 C pz 73 2.372362 7 C pz
11 2.210906 2 C pz 58 -1.559946 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.158193D+00
MO Center= -1.9D-01, -1.1D-01, 2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.505421 3 C s 214 1.815629 19 N pz
55 -1.699711 6 C s 85 -1.688686 8 C s
166 1.682190 16 N s 121 1.655949 13 N s
73 1.329998 7 C pz 211 -1.270335 19 N s
9 1.257957 2 C px 41 -1.167892 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.164898D+00
MO Center= 2.4D-01, -9.8D-02, -4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.928507 7 C px 88 -2.875120 8 C pz
58 2.725867 6 C pz 121 -2.680167 13 N s
166 2.667708 16 N s 85 2.356020 8 C s
55 -2.341613 6 C s 9 1.886470 2 C px
56 -1.863995 6 C px 73 -1.818506 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184181D+00
MO Center= -1.1D+00, 9.1D-03, 1.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.060929 3 C s 55 -0.766236 6 C s
219 -0.758311 19 N dyz 85 -0.737104 8 C s
70 0.708068 7 C s 211 -0.706392 19 N s
31 0.648668 3 C dyz 73 0.622474 7 C pz
214 0.608565 19 N pz 8 -0.575243 2 C s
Vector 146 Occ=0.000000D+00 E= 1.218200D+00
MO Center= 1.7D-01, 4.5D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.878823 3 C s 121 -2.057185 13 N s
166 -2.060440 16 N s 70 1.870040 7 C s
73 1.875629 7 C pz 38 -1.830647 4 C s
181 1.811824 17 O s 8 -1.799750 2 C s
136 1.808031 14 O s 151 1.613673 15 O s
Vector 147 Occ=0.000000D+00 E= 1.252161D+00
MO Center= -6.0D-01, 6.2D-02, 9.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.791793 3 C px 8 -4.159942 2 C s
38 4.159499 4 C s 26 2.961847 3 C pz
41 1.747717 4 C pz 212 -1.460134 19 N px
9 1.439369 2 C px 136 1.057790 14 O s
181 -1.052939 17 O s 11 -1.027811 2 C pz
Vector 148 Occ=0.000000D+00 E= 1.279269D+00
MO Center= -1.5D-01, 8.6D-03, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.938803 6 C s 85 -2.943613 8 C s
8 2.694058 2 C s 38 -2.697208 4 C s
39 -2.435104 4 C px 86 2.082994 8 C px
11 -1.879298 2 C pz 56 1.802710 6 C px
9 -1.701063 2 C px 121 -1.674723 13 N s
Vector 149 Occ=0.000000D+00 E= 1.287414D+00
MO Center= -1.0D+00, -2.9D-02, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.854212 2 C s 38 -1.852277 4 C s
86 1.406958 8 C px 85 -1.268887 8 C s
55 1.261229 6 C s 24 -1.165469 3 C px
39 -1.156847 4 C px 58 1.115354 6 C pz
121 -0.993748 13 N s 166 0.989073 16 N s
Vector 150 Occ=0.000000D+00 E= 1.297814D+00
MO Center= 2.1D-01, -5.7D-03, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.223468 9 C s 211 -2.277403 19 N s
23 2.170442 3 C s 73 1.978817 7 C pz
26 1.837693 3 C pz 151 1.319785 15 O s
196 1.326133 18 O s 71 -1.232855 7 C px
214 1.194162 19 N pz 24 -1.118517 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319646D+00
MO Center= 2.8D-01, 5.3D-02, -4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.647145 19 N s 26 -2.389620 3 C pz
24 1.472725 3 C px 39 -1.457853 4 C px
11 1.240761 2 C pz 9 0.783362 2 C px
136 0.751647 14 O s 181 0.754263 17 O s
88 -0.678540 8 C pz 56 0.615754 6 C px
Vector 152 Occ=0.000000D+00 E= 1.327639D+00
MO Center= 6.4D-01, -5.4D-02, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.169783 7 C s 55 -1.530497 6 C s
85 -1.528443 8 C s 136 -1.445326 14 O s
181 -1.446942 17 O s 121 1.414016 13 N s
166 1.411042 16 N s 100 1.382269 9 C s
88 0.959509 8 C pz 23 -0.885382 3 C s
Vector 153 Occ=0.000000D+00 E= 1.330318D+00
MO Center= 4.9D-01, 7.7D-02, -7.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.210014 2 C s 38 -2.210606 4 C s
24 -1.210730 3 C px 55 1.198916 6 C s
85 -1.197317 8 C s 151 -1.033679 15 O s
196 1.035186 18 O s 121 0.932982 13 N s
166 -0.934230 16 N s 88 -0.910490 8 C pz
Vector 154 Occ=0.000000D+00 E= 1.340199D+00
MO Center= -7.0D-01, 3.2D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.607573 4 C dxy 86 0.575288 8 C px
28 -0.564365 3 C dxy 13 0.556497 2 C dxy
58 0.553391 6 C pz 136 -0.437563 14 O s
181 0.431143 17 O s 216 0.426728 19 N dxy
16 0.404870 2 C dyz 75 0.363329 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.377502D+00
MO Center= -1.7D-01, 4.7D-02, 2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.806874 7 C s 26 -3.873090 3 C pz
211 3.750518 19 N s 56 -2.569191 6 C px
24 2.401205 3 C px 73 2.203019 7 C pz
88 1.934062 8 C pz 86 1.917042 8 C px
8 -1.749441 2 C s 38 -1.742037 4 C s
Vector 156 Occ=0.000000D+00 E= 1.381958D+00
MO Center= 1.4D-01, 2.9D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.540981 2 C s 38 -3.545694 4 C s
24 -2.839099 3 C px 136 2.095516 14 O s
181 -2.098157 17 O s 26 -1.763023 3 C pz
9 -1.439402 2 C px 121 -1.258070 13 N s
166 1.255514 16 N s 71 -1.242996 7 C px
Vector 157 Occ=0.000000D+00 E= 1.445346D+00
MO Center= 4.9D-01, -2.0D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.654404 8 C px 58 2.987422 6 C pz
151 -2.751970 15 O s 196 2.758739 18 O s
56 2.206690 6 C px 122 2.074208 13 N px
169 2.071927 16 N pz 8 1.773219 2 C s
38 -1.752909 4 C s 39 -1.719559 4 C px
Vector 158 Occ=0.000000D+00 E= 1.447024D+00
MO Center= -6.7D-01, 1.9D-02, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.187765 3 C s 211 -3.097163 19 N s
241 2.904946 21 O s 226 2.889390 20 O s
100 -1.927281 9 C s 9 1.719637 2 C px
41 -1.628107 4 C pz 38 -1.464988 4 C s
8 -1.445042 2 C s 26 -1.344509 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.488598D+00
MO Center= 2.4D-01, 3.9D-02, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.907901 8 C pz 58 2.733158 6 C pz
136 -2.690666 14 O s 181 2.690927 17 O s
8 2.652465 2 C s 38 -2.654927 4 C s
124 2.482127 13 N pz 167 2.239913 16 N px
56 -1.870366 6 C px 151 1.844490 15 O s
Vector 160 Occ=0.000000D+00 E= 1.513923D+00
MO Center= 6.4D-01, -2.1D-03, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.507231 9 C s 70 -3.300476 7 C s
73 3.129668 7 C pz 136 -2.475159 14 O s
181 -2.473032 17 O s 58 -2.441417 6 C pz
71 -1.943507 7 C px 86 1.910505 8 C px
167 -1.755339 16 N px 88 -1.624650 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.548548D+00
MO Center= 5.7D-01, -1.5D-01, -9.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.693098 7 C s 56 -3.596751 6 C px
88 2.955807 8 C pz 73 2.927382 7 C pz
151 -2.558415 15 O s 196 -2.561020 18 O s
86 2.136092 8 C px 100 2.119355 9 C s
55 -2.083734 6 C s 85 -2.083616 8 C s
Vector 162 Occ=0.000000D+00 E= 1.565677D+00
MO Center= -1.8D-01, -6.8D-02, 2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.676250 3 C s 211 -1.968656 19 N s
100 1.891401 9 C s 8 -1.494090 2 C s
38 -1.495744 4 C s 226 1.334363 20 O s
241 1.333932 21 O s 70 -1.176147 7 C s
73 1.098919 7 C pz 26 -0.858642 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.597599D+00
MO Center= -1.2D+00, 5.5D-02, 1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.957015 3 C px 212 -5.148759 19 N px
8 -5.009879 2 C s 38 4.934073 4 C s
226 4.691173 20 O s 241 -4.690973 21 O s
26 3.665630 3 C pz 214 -3.179241 19 N pz
9 2.265103 2 C px 41 2.166747 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603871D+00
MO Center= -9.1D-01, 7.0D-02, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.186322 4 C s 8 1.887091 2 C s
23 -1.639530 3 C s 55 -1.524299 6 C s
85 -1.508054 8 C s 196 1.182356 18 O s
58 -1.109130 6 C pz 151 1.109991 15 O s
39 1.066851 4 C px 11 -1.049071 2 C pz
Vector 165 Occ=0.000000D+00 E= 1.607368D+00
MO Center= -1.4D-01, 6.1D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.103456 2 C s 38 3.028494 4 C s
55 -2.781742 6 C s 85 -2.784097 8 C s
23 -2.669462 3 C s 58 -1.883192 6 C pz
39 1.854798 4 C px 11 -1.807004 2 C pz
86 1.607134 8 C px 151 1.443247 15 O s
Vector 166 Occ=0.000000D+00 E= 1.618408D+00
MO Center= 2.0D-02, -2.8D-02, -3.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.214431 4 C s 8 1.199837 2 C s
24 -1.064506 3 C px 26 -0.663363 3 C pz
212 0.656028 19 N px 71 -0.624528 7 C px
58 0.541719 6 C pz 226 -0.431379 20 O s
241 0.425487 21 O s 86 0.418524 8 C px
Vector 167 Occ=0.000000D+00 E= 1.625713D+00
MO Center= 1.1D-01, 3.3D-02, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.950346 6 C s 85 2.950745 8 C s
73 -2.547083 7 C pz 8 -2.316878 2 C s
38 -2.318409 4 C s 100 -2.109487 9 C s
23 2.010933 3 C s 86 -1.892348 8 C px
211 1.898275 19 N s 58 1.715924 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.651523D+00
MO Center= -3.3D-01, -5.0D-02, 5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.195095 3 C px 38 1.492790 4 C s
8 -1.466744 2 C s 26 1.359570 3 C pz
41 1.037040 4 C pz 121 -0.868012 13 N s
166 0.856454 16 N s 212 -0.797756 19 N px
9 0.779911 2 C px 11 -0.772071 2 C pz
Vector 169 Occ=0.000000D+00 E= 1.657262D+00
MO Center= 2.7D-01, -4.8D-02, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.761605 7 C pz 100 4.046426 9 C s
55 -3.128137 6 C s 85 -3.124320 8 C s
71 -2.965874 7 C px 86 2.963246 8 C px
58 -2.629722 6 C pz 8 1.919947 2 C s
38 1.895876 4 C s 23 -1.550674 3 C s
Vector 170 Occ=0.000000D+00 E= 1.665709D+00
MO Center= 1.9D-01, 4.4D-02, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.484948 6 C px 71 1.359455 7 C px
88 1.365757 8 C pz 136 1.098857 14 O s
181 -1.097433 17 O s 121 -0.942642 13 N s
166 0.938684 16 N s 169 0.879478 16 N pz
73 0.855960 7 C pz 151 -0.802745 15 O s
Vector 171 Occ=0.000000D+00 E= 1.688917D+00
MO Center= 3.2D-01, 3.3D-01, -4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.207487 6 C s 85 -4.206176 8 C s
8 3.829514 2 C s 38 3.824145 4 C s
70 3.622630 7 C s 23 -3.227763 3 C s
39 2.523716 4 C px 11 -2.353695 2 C pz
73 2.249536 7 C pz 86 2.117024 8 C px
Vector 172 Occ=0.000000D+00 E= 1.706100D+00
MO Center= -1.8D+00, 3.8D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.190214 21 O dyz 231 1.141546 20 O dxy
234 -0.375114 20 O dyz 88 0.293735 8 C pz
56 0.291918 6 C px 181 -0.216251 17 O s
121 -0.210537 13 N s 136 0.211282 14 O s
166 0.207914 16 N s 71 0.194683 7 C px
Vector 173 Occ=0.000000D+00 E= 1.722585D+00
MO Center= 5.9D-01, -1.1D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.676043 3 C px 41 1.222618 4 C pz
9 1.066470 2 C px 26 1.044787 3 C pz
212 -1.048593 19 N px 226 0.945457 20 O s
241 -0.940609 21 O s 88 -0.855104 8 C pz
58 0.697534 6 C pz 71 -0.675734 7 C px
Vector 174 Occ=0.000000D+00 E= 1.728298D+00
MO Center= 5.6D-01, -2.2D-01, -9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.954421 7 C s 56 -1.871895 6 C px
211 1.750353 19 N s 88 1.675567 8 C pz
73 1.186016 7 C pz 26 -0.967157 3 C pz
86 0.818750 8 C px 71 -0.735266 7 C px
8 -0.727387 2 C s 38 -0.718822 4 C s
Vector 175 Occ=0.000000D+00 E= 1.743522D+00
MO Center= 3.7D-01, 4.9D-02, -5.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.181783 7 C px 226 -0.966303 20 O s
241 0.965061 21 O s 136 0.926065 14 O s
181 -0.924905 17 O s 86 -0.897699 8 C px
212 0.897720 19 N px 58 -0.870699 6 C pz
85 -0.749979 8 C s 167 -0.751253 16 N px
Vector 176 Occ=0.000000D+00 E= 1.761244D+00
MO Center= 7.0D-01, -3.1D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.902284 9 C s 23 1.813860 3 C s
73 1.743035 7 C pz 70 -1.574125 7 C s
26 -1.414254 3 C pz 38 -1.338756 4 C s
8 -1.324670 2 C s 39 -1.176109 4 C px
71 -1.070622 7 C px 11 0.941076 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.766763D+00
MO Center= -4.3D-01, 1.3D-01, 7.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.693753 2 C s 38 -2.675995 4 C s
24 -1.608243 3 C px 58 1.470680 6 C pz
86 1.376066 8 C px 85 -1.263835 8 C s
55 1.251944 6 C s 39 -1.022302 4 C px
26 -0.984343 3 C pz 9 -0.773595 2 C px
Vector 178 Occ=0.000000D+00 E= 1.794800D+00
MO Center= 1.5D-03, 3.8D-02, -3.4D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.144932 2 C s 38 8.144450 4 C s
55 -8.017075 6 C s 85 -8.017043 8 C s
23 -7.362639 3 C s 39 5.665888 4 C px
26 5.585352 3 C pz 73 5.495494 7 C pz
11 -5.145330 2 C pz 70 5.145277 7 C s
Vector 179 Occ=0.000000D+00 E= 1.802961D+00
MO Center= 1.1D-01, 7.3D-02, -1.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.554534 7 C px 55 1.141480 6 C s
85 -1.106226 8 C s 58 -1.028279 6 C pz
73 0.949245 7 C pz 86 -0.854277 8 C px
121 0.846347 13 N s 166 -0.837573 16 N s
226 0.644828 20 O s 241 -0.646759 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808342D+00
MO Center= -7.3D-01, -4.5D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.221549 4 C s 8 3.191090 2 C s
23 -2.845749 3 C s 85 -2.783814 8 C s
55 -2.761852 6 C s 70 2.204027 7 C s
39 2.069722 4 C px 11 -1.909233 2 C pz
26 1.879126 3 C pz 58 -1.827362 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834563D+00
MO Center= 6.0D-01, -1.8D-01, -9.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.873199 7 C px 88 3.629442 8 C pz
58 -3.438967 6 C pz 73 2.384418 7 C pz
56 2.337040 6 C px 8 -2.059313 2 C s
86 -2.050186 8 C px 38 2.038945 4 C s
121 1.566289 13 N s 166 -1.555659 16 N s
Vector 182 Occ=0.000000D+00 E= 1.838583D+00
MO Center= -9.5D-01, 4.5D-02, 1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.843106 3 C s 211 -2.786541 19 N s
55 2.554161 6 C s 85 2.554245 8 C s
73 -2.300506 7 C pz 8 -2.237468 2 C s
38 -2.238880 4 C s 70 -2.143613 7 C s
86 -2.062340 8 C px 58 1.980877 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.841879D+00
MO Center= -4.4D-01, 1.4D-02, 7.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.169562 2 C s 38 2.164656 4 C s
211 -2.108235 19 N s 70 1.911369 7 C s
55 -1.847952 6 C s 85 -1.844949 8 C s
26 1.756008 3 C pz 23 -1.709834 3 C s
39 1.561628 4 C px 11 -1.387044 2 C pz
Vector 184 Occ=0.000000D+00 E= 1.855131D+00
MO Center= 4.5D-01, 7.6D-02, -7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.734184 7 C s 73 2.729622 7 C pz
86 2.646547 8 C px 121 -2.575761 13 N s
166 -2.575756 16 N s 58 -2.006807 6 C pz
56 -1.930221 6 C px 23 -1.710973 3 C s
71 -1.679357 7 C px 100 1.613705 9 C s
Vector 185 Occ=0.000000D+00 E= 1.859378D+00
MO Center= 6.2D-01, -2.0D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.569302 13 N s 166 -2.573848 16 N s
56 -1.704903 6 C px 86 -1.691245 8 C px
88 -1.056215 8 C pz 58 -1.049559 6 C pz
9 0.962570 2 C px 71 -0.880027 7 C px
136 -0.880616 14 O s 181 0.881325 17 O s
Vector 186 Occ=0.000000D+00 E= 1.896065D+00
MO Center= -9.2D-02, 2.9D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.168970 6 C px 88 1.071151 8 C pz
71 0.939682 7 C px 9 -0.705344 2 C px
169 0.613189 16 N pz 73 0.584124 7 C pz
41 -0.541967 4 C pz 55 0.541862 6 C s
85 -0.543763 8 C s 86 0.514267 8 C px
Vector 187 Occ=0.000000D+00 E= 1.903047D+00
MO Center= 4.0D-01, -1.2D-02, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.231170 7 C s 56 -1.462147 6 C px
211 1.341143 19 N s 86 1.155122 8 C px
88 1.051848 8 C pz 26 -1.008104 3 C pz
73 0.897564 7 C pz 122 0.778013 13 N px
169 -0.730754 16 N pz 100 0.697252 9 C s
Vector 188 Occ=0.000000D+00 E= 1.942806D+00
MO Center= 2.7D-01, 1.6D-01, -4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.502616 7 C s 73 4.088528 7 C pz
56 -3.521839 6 C px 86 3.231205 8 C px
71 -2.541775 7 C px 100 2.514754 9 C s
88 2.357230 8 C pz 23 -2.208680 3 C s
169 -2.124729 16 N pz 55 -2.034460 6 C s
Vector 189 Occ=0.000000D+00 E= 1.959297D+00
MO Center= 5.3D-01, -1.3D-01, -8.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.009447 2 C s 38 -2.018812 4 C s
167 1.916868 16 N px 136 -1.808850 14 O s
181 1.813200 17 O s 124 1.597145 13 N pz
24 -1.415391 3 C px 86 1.411565 8 C px
58 1.372247 6 C pz 122 1.253967 13 N px
Vector 190 Occ=0.000000D+00 E= 1.966050D+00
MO Center= -2.3D-01, -1.4D-02, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.515206 7 C s 8 1.418756 2 C s
38 1.402845 4 C s 58 -1.354290 6 C pz
214 1.344806 19 N pz 167 -1.321960 16 N px
88 -1.180810 8 C pz 136 -1.119845 14 O s
181 -1.109395 17 O s 122 1.069362 13 N px
Vector 191 Occ=0.000000D+00 E= 1.983824D+00
MO Center= 5.8D-02, 3.4D-02, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.832704 18 O s 151 1.820273 15 O s
169 -1.804015 16 N pz 212 -1.770637 19 N px
226 1.447976 20 O s 241 -1.454898 21 O s
122 -1.407036 13 N px 86 -1.158811 8 C px
58 -1.144547 6 C pz 123 1.120349 13 N py
Vector 192 Occ=0.000000D+00 E= 1.990390D+00
MO Center= -1.3D-01, -4.5D-02, 2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.169634 3 C s 124 -1.910611 13 N pz
136 1.908365 14 O s 181 1.901354 17 O s
167 1.808309 16 N px 8 -1.683332 2 C s
38 -1.689965 4 C s 168 -1.511508 16 N py
123 -1.407677 13 N py 151 -1.361629 15 O s
Vector 193 Occ=0.000000D+00 E= 2.022056D+00
MO Center= 1.7D-01, 1.9D-02, -2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.079648 19 N px 226 -0.868330 20 O s
241 0.869934 21 O s 55 0.800574 6 C s
85 -0.798545 8 C s 90 0.791577 8 C dxy
8 0.768316 2 C s 38 -0.771493 4 C s
63 0.768949 6 C dyz 214 0.664747 19 N pz
Vector 194 Occ=0.000000D+00 E= 2.033736D+00
MO Center= -9.0D-01, 2.5D-02, 1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.762419 19 N px 24 4.667171 3 C px
8 -3.753305 2 C s 38 3.748778 4 C s
226 3.650755 20 O s 241 -3.651312 21 O s
214 -2.945158 19 N pz 26 2.887547 3 C pz
9 2.242042 2 C px 41 1.930405 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.052123D+00
MO Center= 9.0D-02, -3.5D-02, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.117275 6 C pz 38 2.059108 4 C s
8 2.046372 2 C s 55 -2.042048 6 C s
73 2.045787 7 C pz 85 -2.036135 8 C s
100 1.982732 9 C s 86 1.839567 8 C px
23 -1.322244 3 C s 71 -1.268369 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066291D+00
MO Center= -6.3D-01, 1.8D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.946415 3 C pz 31 0.803433 3 C dyz
214 0.800453 19 N pz 70 0.772042 7 C s
246 0.635243 21 O dxy 211 -0.612786 19 N s
88 0.584854 8 C pz 24 -0.562256 3 C px
85 0.555155 8 C s 234 -0.547790 20 O dyz
Vector 197 Occ=0.000000D+00 E= 2.082597D+00
MO Center= 3.5D-01, -7.0D-03, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.490477 2 C s 38 -2.498282 4 C s
71 -1.981188 7 C px 212 1.905091 19 N px
56 -1.858116 6 C px 88 -1.809746 8 C pz
24 -1.698339 3 C px 226 -1.353038 20 O s
241 1.353762 21 O s 73 -1.243086 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.103742D+00
MO Center= 2.8D-01, -2.5D-02, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.360735 7 C pz 70 2.954816 7 C s
100 2.492527 9 C s 86 2.290580 8 C px
55 -2.273709 6 C s 85 -2.265989 8 C s
71 -2.086015 7 C px 121 -1.990199 13 N s
166 -1.988864 16 N s 56 -1.837804 6 C px
Vector 199 Occ=0.000000D+00 E= 2.125310D+00
MO Center= 2.3D-01, -1.0D-02, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.839401 7 C s 85 -0.669868 8 C s
55 -0.662536 6 C s 38 0.571180 4 C s
8 0.550539 2 C s 16 -0.551177 2 C dyz
63 -0.546718 6 C dyz 43 0.515717 4 C dxy
107 -0.515228 9 C dyy 90 0.501111 8 C dxy
Vector 200 Occ=0.000000D+00 E= 2.145852D+00
MO Center= 1.1D-01, 6.1D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.564895 7 C px 88 2.079705 8 C pz
55 1.810704 6 C s 85 -1.818386 8 C s
8 -1.658161 2 C s 38 1.664366 4 C s
56 1.651934 6 C px 73 1.593117 7 C pz
58 -1.341020 6 C pz 28 0.859842 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.175458D+00
MO Center= 5.4D-01, -2.2D-02, -8.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.373283 7 C s 55 -1.909188 6 C s
85 -1.909443 8 C s 73 1.633241 7 C pz
56 -1.174434 6 C px 100 1.139078 9 C s
23 -1.031456 3 C s 71 -1.013005 7 C px
88 0.922773 8 C pz 86 0.795801 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231960D+00
MO Center= 7.6D-01, -5.9D-03, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.893108 19 N s 108 0.801701 9 C dyz
78 0.665572 7 C dyz 70 -0.637981 7 C s
100 0.590229 9 C s 26 -0.561303 3 C pz
169 0.459163 16 N pz 73 0.450384 7 C pz
93 0.439700 8 C dyz 105 -0.434542 9 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234968D+00
MO Center= 1.9D-01, 4.0D-02, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.334971 13 N s 166 -2.334481 16 N s
56 -2.055941 6 C px 86 -1.948656 8 C px
88 -1.324053 8 C pz 71 -1.173600 7 C px
58 -1.152084 6 C pz 9 0.769138 2 C px
169 -0.765159 16 N pz 55 -0.746791 6 C s
Vector 204 Occ=0.000000D+00 E= 2.274111D+00
MO Center= 7.2D-01, 6.1D-02, -1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.737176 7 C px 88 3.501002 8 C pz
8 -3.359766 2 C s 38 3.338800 4 C s
58 -2.774698 6 C pz 56 2.522810 6 C px
73 2.306978 7 C pz 55 2.280117 6 C s
85 -2.265383 8 C s 121 1.649522 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299493D+00
MO Center= -5.0D-01, 1.7D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.313734 2 C s 38 5.327461 4 C s
211 -4.327499 19 N s 26 4.213933 3 C pz
55 -3.202298 6 C s 85 -3.210239 8 C s
39 3.152079 4 C px 11 -3.095160 2 C pz
23 -2.722969 3 C s 24 -2.603085 3 C px
Vector 206 Occ=0.000000D+00 E= 2.325989D+00
MO Center= 4.8D-01, -6.3D-02, -8.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.679090 6 C px 71 1.508594 7 C px
88 1.325519 8 C pz 121 -1.187381 13 N s
166 1.192743 16 N s 86 1.095319 8 C px
9 -1.087569 2 C px 41 -1.024309 4 C pz
73 0.932253 7 C pz 24 -0.868656 3 C px
Vector 207 Occ=0.000000D+00 E= 2.333341D+00
MO Center= 1.1D-01, 6.6D-02, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.740909 7 C s 26 1.633915 3 C pz
211 -1.639027 19 N s 23 -1.347327 3 C s
9 -1.118313 2 C px 24 -1.017341 3 C px
39 0.947992 4 C px 8 0.861680 2 C s
38 0.857560 4 C s 41 0.766015 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.374279D+00
MO Center= -1.3D+00, 2.4D-02, 2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.139815 19 N dyz 70 -0.996982 7 C s
246 -0.817777 21 O dxy 31 0.758533 3 C dyz
231 0.759071 20 O dxy 216 -0.714491 19 N dxy
234 0.530090 20 O dyz 56 0.490607 6 C px
28 -0.472321 3 C dxy 88 -0.450189 8 C pz
Vector 209 Occ=0.000000D+00 E= 2.404593D+00
MO Center= 5.0D-01, 1.3D-02, -8.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.813652 13 N s 166 2.809694 16 N s
211 -2.413335 19 N s 26 2.199532 3 C pz
70 -2.189613 7 C s 86 -2.065177 8 C px
55 -1.575908 6 C s 56 1.568517 6 C px
85 -1.575927 8 C s 122 -1.552345 13 N px
Vector 210 Occ=0.000000D+00 E= 2.416416D+00
MO Center= -3.2D-01, 3.9D-02, 5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.078202 2 C s 38 -2.066134 4 C s
24 -1.991990 3 C px 121 1.668609 13 N s
166 -1.672370 16 N s 86 -1.347353 8 C px
26 -1.231932 3 C pz 122 -1.202795 13 N px
56 -1.146353 6 C px 169 -1.111168 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.470297D+00
MO Center= -3.2D-01, 2.5D-02, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.129981 3 C px 121 -1.118019 13 N s
166 1.118074 16 N s 86 1.021845 8 C px
58 0.979234 6 C pz 41 0.963613 4 C pz
11 -0.748482 2 C pz 9 0.701167 2 C px
26 0.704624 3 C pz 55 0.653886 6 C s
Vector 212 Occ=0.000000D+00 E= 2.505081D+00
MO Center= 1.4D-01, 1.2D-02, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.826751 8 C s 55 -2.770882 6 C s
38 2.624307 4 C s 8 -2.558487 2 C s
56 1.247051 6 C px 121 -1.209490 13 N s
166 1.208067 16 N s 169 1.146035 16 N pz
122 1.124613 13 N px 88 1.114624 8 C pz
Vector 213 Occ=0.000000D+00 E= 2.506689D+00
MO Center= 2.7D-01, 3.2D-02, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.446967 7 C s 56 -2.077452 6 C px
88 2.076695 8 C pz 73 1.564772 7 C pz
8 -1.331504 2 C s 55 -1.302136 6 C s
38 -1.215111 4 C s 85 -1.174723 8 C s
71 -0.967229 7 C px 124 -0.848426 13 N pz
Vector 214 Occ=0.000000D+00 E= 2.523999D+00
MO Center= 5.4D-01, -9.3D-02, -8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.561908 7 C s 56 -1.448488 6 C px
55 -1.415424 6 C s 85 -1.411952 8 C s
86 1.337372 8 C px 73 1.288988 7 C pz
88 0.957764 8 C pz 71 -0.801411 7 C px
23 -0.790642 3 C s 58 -0.764124 6 C pz
Vector 215 Occ=0.000000D+00 E= 2.545401D+00
MO Center= 5.5D-01, -6.7D-02, -9.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.208624 6 C pz 71 -0.966541 7 C px
86 0.921931 8 C px 55 -0.864192 6 C s
85 0.865289 8 C s 88 -0.856658 8 C pz
121 -0.806241 13 N s 166 0.806675 16 N s
167 0.804964 16 N px 122 0.799392 13 N px
Vector 216 Occ=0.000000D+00 E= 2.548929D+00
MO Center= 3.0D-01, 2.4D-02, -4.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.203521 3 C px 9 1.643583 2 C px
41 1.607958 4 C pz 8 -1.573835 2 C s
38 1.573567 4 C s 26 1.362885 3 C pz
56 -1.231061 6 C px 88 -0.981006 8 C pz
71 -0.886366 7 C px 212 -0.889266 19 N px
Vector 217 Occ=0.000000D+00 E= 2.580058D+00
MO Center= -1.3D+00, 2.8D-02, 2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.339763 19 N dxy 246 1.037161 21 O dxy
234 0.969227 20 O dyz 219 0.829379 19 N dyz
8 -0.668569 2 C s 38 0.637739 4 C s
28 -0.615693 3 C dxy 46 -0.540727 4 C dyz
13 -0.501719 2 C dxy 55 -0.490652 6 C s
Vector 218 Occ=0.000000D+00 E= 2.591695D+00
MO Center= -6.3D-01, 1.6D-02, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.866792 3 C s 214 2.043623 19 N pz
26 1.360246 3 C pz 41 -1.323226 4 C pz
211 -1.315628 19 N s 212 -1.263533 19 N px
9 1.169000 2 C px 56 1.105928 6 C px
100 -1.001567 9 C s 226 -0.966520 20 O s
Vector 219 Occ=0.000000D+00 E= 2.619640D+00
MO Center= 1.0D-01, -5.0D-02, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.897953 7 C s 23 3.474113 3 C s
8 -2.714856 2 C s 38 -2.721563 4 C s
56 -2.173649 6 C px 88 2.039423 8 C pz
73 1.958455 7 C pz 26 -1.631289 3 C pz
55 -1.611071 6 C s 85 -1.616150 8 C s
Vector 220 Occ=0.000000D+00 E= 2.686697D+00
MO Center= 7.1D-02, 1.5D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.694922 2 C s 38 -5.689989 4 C s
24 -3.410060 3 C px 55 2.895043 6 C s
85 -2.897520 8 C s 58 2.191189 6 C pz
26 -2.107883 3 C pz 86 2.059692 8 C px
39 -2.037597 4 C px 9 -1.670251 2 C px
Vector 221 Occ=0.000000D+00 E= 2.713404D+00
MO Center= 1.8D-01, 2.5D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.952782 6 C s 85 3.951424 8 C s
70 -3.507708 7 C s 23 3.276238 3 C s
8 -2.947795 2 C s 38 -2.949304 4 C s
121 2.416094 13 N s 166 2.412594 16 N s
39 -2.026699 4 C px 73 -1.876345 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.738722D+00
MO Center= 7.7D-01, -3.5D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.278853 13 N s 166 -3.282959 16 N s
151 -2.529739 15 O s 196 2.530705 18 O s
8 -1.945248 2 C s 38 1.943652 4 C s
24 1.333587 3 C px 136 -1.107152 14 O s
181 1.111320 17 O s 199 1.012138 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.751166D+00
MO Center= -2.1D-01, 2.5D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.657332 6 C s 85 3.658883 8 C s
211 3.355843 19 N s 8 -3.070475 2 C s
38 -3.068930 4 C s 70 -2.684549 7 C s
23 2.365315 3 C s 121 -2.073281 13 N s
166 -2.070200 16 N s 39 -1.980767 4 C px
Vector 224 Occ=0.000000D+00 E= 2.764542D+00
MO Center= 7.1D-01, -3.0D-01, -1.2D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.591281 15 O s 196 2.589670 18 O s
8 -2.061660 2 C s 38 -2.057907 4 C s
124 1.501890 13 N pz 168 1.487988 16 N py
136 -1.468794 14 O s 181 -1.465426 17 O s
123 1.445477 13 N py 199 1.201977 18 O pz
Vector 225 Occ=0.000000D+00 E= 2.774520D+00
MO Center= -1.6D+00, 1.4D-02, 2.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.528047 19 N px 226 -3.497367 20 O s
241 3.492184 21 O s 214 2.182389 19 N pz
242 1.884188 21 O px 229 1.746581 20 O pz
24 -1.279816 3 C px 232 -1.025924 20 O dxz
245 1.000321 21 O dxx 222 0.912855 20 O s
Vector 226 Occ=0.000000D+00 E= 2.784742D+00
MO Center= 3.1D-01, 1.6D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.414446 4 C s 8 2.400258 2 C s
136 2.349846 14 O s 181 -2.348851 17 O s
151 -1.596786 15 O s 196 1.601551 18 O s
124 -1.510669 13 N pz 168 1.474926 16 N py
212 1.472321 19 N px 123 -1.417572 13 N py
Vector 227 Occ=0.000000D+00 E= 2.809187D+00
MO Center= -6.8D-01, 2.0D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.687347 3 C s 70 -5.407415 7 C s
55 4.860754 6 C s 85 4.860460 8 C s
211 -4.702458 19 N s 8 -4.112051 2 C s
38 -4.112393 4 C s 73 -2.538241 7 C pz
86 -2.293474 8 C px 39 -2.131756 4 C px
Vector 228 Occ=0.000000D+00 E= 2.872238D+00
MO Center= 2.0D-01, 5.6D-02, -3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.337354 3 C s 8 -2.763255 2 C s
38 -2.760667 4 C s 55 1.718220 6 C s
85 1.718165 8 C s 211 -1.587592 19 N s
58 1.360449 6 C pz 39 -1.313247 4 C px
11 1.195990 2 C pz 86 -1.138503 8 C px
Vector 229 Occ=0.000000D+00 E= 2.892110D+00
MO Center= 3.1D-01, -7.6D-02, -5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.367442 2 C s 38 -1.367368 4 C s
129 0.845968 13 N dyz 24 -0.827943 3 C px
172 0.828327 16 N dxz 171 0.798237 16 N dxy
88 -0.761204 8 C pz 212 0.756341 19 N px
125 -0.681976 13 N dxx 56 -0.671218 6 C px
Vector 230 Occ=0.000000D+00 E= 2.899865D+00
MO Center= -7.5D-01, 9.7D-03, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.442475 6 C s 85 6.441877 8 C s
70 -5.785684 7 C s 8 -5.552565 2 C s
38 -5.553636 4 C s 23 4.943569 3 C s
39 -3.578528 4 C px 73 -3.356742 7 C pz
11 3.279349 2 C pz 86 -3.067626 8 C px
Vector 231 Occ=0.000000D+00 E= 2.991625D+00
MO Center= -1.6D-01, 6.4D-02, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.656363 2 C s 38 -1.659626 4 C s
71 -1.362797 7 C px 88 -1.365720 8 C pz
56 -1.027698 6 C px 58 0.997367 6 C pz
73 -0.845013 7 C pz 172 -0.762489 16 N dxz
91 0.744833 8 C dxz 24 -0.717675 3 C px
Vector 232 Occ=0.000000D+00 E= 3.000701D+00
MO Center= -2.5D-01, -4.7D-02, 4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.249408 3 C s 70 -3.246534 7 C s
55 1.625479 6 C s 85 1.624761 8 C s
56 1.332229 6 C px 73 -1.258247 7 C pz
8 -1.243597 2 C s 38 -1.244029 4 C s
211 -1.185186 19 N s 217 -1.133167 19 N dxz
Vector 233 Occ=0.000000D+00 E= 3.069046D+00
MO Center= -2.5D-01, 3.9D-03, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.333948 3 C px 41 1.305053 4 C pz
9 1.229040 2 C px 88 -1.226432 8 C pz
56 -1.131852 6 C px 71 -1.105491 7 C px
91 1.069288 8 C dxz 44 1.062494 4 C dxz
26 0.824852 3 C pz 73 -0.684080 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.269916D+00
MO Center= -1.3D-01, 1.2D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.898189 2 C s 38 2.898172 4 C s
23 -2.722371 3 C s 55 -2.702146 6 C s
85 -2.701891 8 C s 70 2.088013 7 C s
73 1.677391 7 C pz 39 1.648556 4 C px
86 1.629072 8 C px 58 -1.492587 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.554624D+00
MO Center= -5.1D-01, 1.3D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.828954 20 O s 241 2.824473 21 O s
136 2.672047 14 O s 181 2.662329 17 O s
55 -1.478986 6 C s 85 -1.481716 8 C s
151 1.468590 15 O s 196 1.461174 18 O s
211 -1.293660 19 N s 214 -1.277041 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.592965D+00
MO Center= 6.8D-01, -4.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -3.072515 17 O s 136 3.056651 14 O s
151 2.958615 15 O s 196 -2.968410 18 O s
121 -1.550900 13 N s 166 1.556372 16 N s
122 -1.545933 13 N px 169 -1.285183 16 N pz
58 -1.136446 6 C pz 86 -1.093046 8 C px
Vector 237 Occ=0.000000D+00 E= 3.629807D+00
MO Center= -2.9D-01, 5.0D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.968912 20 O s 241 2.975372 21 O s
136 -2.401247 14 O s 181 -2.395451 17 O s
211 -2.038500 19 N s 151 -1.969094 15 O s
196 -1.956241 18 O s 121 1.722024 13 N s
166 1.716827 16 N s 214 -1.085626 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.710305D+00
MO Center= 6.7D-01, -4.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.236465 17 O s 136 4.198617 14 O s
196 4.179283 18 O s 151 -4.133871 15 O s
124 -2.226364 13 N pz 168 1.882020 16 N py
167 -1.842755 16 N px 123 -1.775160 13 N py
169 1.158807 16 N pz 182 -1.118300 17 O px
Vector 239 Occ=0.000000D+00 E= 3.718220D+00
MO Center= 6.5D-01, -2.1D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.978210 15 O s 196 3.924546 18 O s
136 -3.509645 14 O s 181 -3.451863 17 O s
124 2.055165 13 N pz 167 -1.749658 16 N px
168 1.652169 16 N py 123 1.581057 13 N py
211 -1.426468 19 N s 241 1.259243 21 O s
Vector 240 Occ=0.000000D+00 E= 3.730228D+00
MO Center= -3.4D-01, 1.9D-02, 5.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.797250 19 N s 226 -1.938257 20 O s
241 -1.934630 21 O s 196 1.817356 18 O s
151 1.802011 15 O s 121 1.671601 13 N s
166 1.674350 16 N s 181 -1.504973 17 O s
136 -1.481834 14 O s 8 -1.454791 2 C s
Vector 241 Occ=0.000000D+00 E= 3.798712D+00
MO Center= -4.0D-02, -3.3D-03, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.697471 20 O s 241 -3.696791 21 O s
121 2.806441 13 N s 166 -2.804232 16 N s
212 -2.640190 19 N px 86 -2.271615 8 C px
24 1.901070 3 C px 56 -1.834522 6 C px
8 -1.640686 2 C s 38 1.639972 4 C s
Vector 242 Occ=0.000000D+00 E= 3.849952D+00
MO Center= -7.6D-01, -2.3D-03, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.726947 19 N s 26 -2.965981 3 C pz
86 1.995673 8 C px 121 -1.963927 13 N s
166 -1.960437 16 N s 214 -1.955252 19 N pz
24 1.837479 3 C px 73 1.666884 7 C pz
70 1.616176 7 C s 215 -1.594366 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.880713D+00
MO Center= -1.2D+00, 3.2D-02, 1.9D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.681869 20 O s 241 -6.682723 21 O s
212 -4.908701 19 N px 24 3.674696 3 C px
214 -3.035107 19 N pz 26 2.275599 3 C pz
242 -2.220854 21 O px 229 -2.100642 20 O pz
41 1.981442 4 C pz 9 1.758596 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958417D+00
MO Center= -5.3D-02, 1.7D-02, 8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.333194 7 C s 4 1.322165 2 C s
34 1.322086 4 C s 19 1.138483 3 C s
51 1.135017 6 C s 81 1.135096 8 C s
77 -0.829630 7 C dyy 15 -0.789360 2 C dyy
45 -0.789319 4 C dyy 74 -0.792402 7 C dxx
Vector 245 Occ=0.000000D+00 E= 4.009240D+00
MO Center= -2.1D-01, 9.1D-03, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.746800 2 C s 34 -1.747105 4 C s
12 -1.151092 2 C dxx 47 1.118341 4 C dzz
51 -1.118426 6 C s 81 1.118416 8 C s
42 1.101114 4 C dxx 151 1.091367 15 O s
196 -1.091488 18 O s 15 -1.081004 2 C dyy
Vector 246 Occ=0.000000D+00 E= 4.016991D+00
MO Center= 1.7D-01, 1.0D-02, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.807968 7 C s 19 -1.399508 3 C s
74 -1.135057 7 C dxx 79 -1.125700 7 C dzz
77 -1.092384 7 C dyy 151 -1.064410 15 O s
196 -1.064283 18 O s 4 -0.955344 2 C s
34 -0.954869 4 C s 8 -0.945867 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170856D+00
MO Center= 9.8D-01, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.104309 9 C s 96 2.189904 9 C s
109 -1.596531 9 C dzz 104 -1.556522 9 C dxx
107 -1.560943 9 C dyy 73 1.425969 7 C pz
26 -1.265430 3 C pz 56 -1.246446 6 C px
70 1.159581 7 C s 86 1.153444 8 C px
Vector 248 Occ=0.000000D+00 E= 4.255310D+00
MO Center= 7.3D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.866375 2 C s 38 -1.866177 4 C s
51 1.664893 6 C s 81 -1.664703 8 C s
55 1.354427 6 C s 85 -1.354288 8 C s
64 -1.303417 6 C dzz 94 1.307966 8 C dzz
59 -1.266705 6 C dxx 89 1.260061 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.306504D+00
MO Center= -3.8D-02, 2.4D-02, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.974779 3 C s 19 1.717807 3 C s
8 -1.663565 2 C s 38 -1.664197 4 C s
70 1.640052 7 C s 66 1.436424 7 C s
27 -1.392091 3 C dxx 32 -1.354550 3 C dzz
100 -1.224174 9 C s 26 -1.217461 3 C pz
Vector 250 Occ=0.000000D+00 E= 4.600610D+00
MO Center= 1.0D-02, 1.4D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.165872 2 C s 38 3.165915 4 C s
70 3.157262 7 C s 23 -3.140804 3 C s
55 -3.128018 6 C s 85 -3.127853 8 C s
39 1.426928 4 C px 26 1.306994 3 C pz
11 -1.252189 2 C pz 86 1.145734 8 C px
center of mass
--------------
x = -0.03048035 y = 0.00026542 z = 0.04928897
moments of inertia (a.u.)
------------------
3476.360348028235 194.799542530070 96.222274071138
194.799542530070 6581.836373938745 -65.101496919063
96.222274071138 -65.101496919063 3365.096341200144
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 0.312410 0.234976 0.234976 -0.157542
1 0 1 0 0.026608 -0.135143 -0.135143 0.296894
1 0 0 1 -0.503200 -0.390789 -0.390789 0.278378
2 2 0 0 -77.066131 -863.014861 -863.014861 1648.963591
2 1 1 0 1.824851 49.768743 49.768743 -97.712636
2 1 0 1 -2.162170 32.364702 32.364702 -66.891574
2 0 2 0 -65.258528 -66.505382 -66.505382 67.752235
2 0 1 1 -1.854862 -16.768725 -16.768725 31.682588
2 0 0 2 -75.154272 -899.217326 -899.217326 1723.280381
Line search:
step= 1.00 grad=-4.5D-04 hess= 2.0D-04 energy= -884.156845 mode=downhill
new step= 1.11 predicted energy= -884.156848
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.08840256 -0.03610873 2.35498486
2 C 6.0000 0.56909585 -0.02104249 1.39359745
3 C 6.0000 -0.82336954 0.02762287 1.33307034
4 C 6.0000 -1.49884872 0.08320560 0.11422424
5 H 1.0000 -2.58908487 0.14914860 0.07982682
6 C 6.0000 -0.74114583 0.05593991 -1.05989290
7 C 6.0000 0.67392956 -0.00332015 -1.08963800
8 C 6.0000 1.27961844 -0.04593663 0.19030668
9 C 6.0000 1.46869727 0.05429204 -2.36971628
10 H 1.0000 1.65537680 -0.96341092 -2.75355540
11 H 1.0000 0.92389584 0.60492947 -3.15049006
12 H 1.0000 2.44759671 0.52883700 -2.20787336
13 N 7.0000 2.75724891 -0.13322454 0.32383134
14 O 8.0000 3.27561437 0.52156031 1.23672659
15 O 8.0000 3.35421863 -0.87578285 -0.46756521
16 N 7.0000 -1.52237440 0.08265419 -2.32392586
17 O 8.0000 -2.51988375 0.81419824 -2.34912358
18 O 8.0000 -1.13457419 -0.64955611 -3.24456027
19 N 7.0000 -1.60377835 0.03491301 2.59513484
20 O 8.0000 -0.96383165 -0.01179408 3.65372787
21 O 8.0000 -2.83646026 0.08759096 2.49529366
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.5044598561
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1655632846 0.3176492313 0.2945645433
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 590.3
Time prior to 1st pass: 590.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1568397558 -1.98D+03 2.80D-05 1.32D-05 598.8
d= 0,ls=0.0,diis 2 -884.1568421699 -2.41D-06 1.43D-05 4.22D-06 607.2
d= 0,ls=0.0,diis 3 -884.1568417521 4.18D-07 1.09D-05 8.03D-06 616.3
d= 0,ls=0.0,diis 4 -884.1568422903 -5.38D-07 5.20D-06 4.03D-06 624.8
Total DFT energy = -884.156842290272
One electron energy = -3374.381136775129
Coulomb energy = 1509.470285587239
Exchange-Corr. energy = -110.750450958433
Nuclear repulsion energy = 1091.504459856050
Numeric. integr. density = 116.000018506202
Total iterative time = 34.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883600D+01
MO Center= 3.4D+00, -8.8D-01, -4.7D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992184 15 O s 147 0.026913 15 O s
191 0.026138 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883599D+01
MO Center= -1.1D+00, -6.5D-01, -3.2D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992185 18 O s 192 0.026914 18 O s
146 -0.026148 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883535D+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
----- ------------ --------------- ----- ------------ ---------------
176 0.992515 17 O s 177 0.026949 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883533D+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
----- ------------ --------------- ----- ------------ ---------------
131 0.992515 14 O s 132 0.026949 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883107D+01
MO Center= -2.4D+00, 6.5D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.871689 21 O s 221 -0.474556 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883107D+01
MO Center= -1.4D+00, 1.1D-02, 3.4D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.871707 20 O s 236 0.474589 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425775D+01
MO Center= -1.5D+00, 8.3D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992466 16 N s 162 0.036264 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425775D+01
MO Center= 2.8D+00, -1.3D-01, 3.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992466 13 N s 117 0.036264 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425526D+01
MO Center= -1.6D+00, 3.5D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036290 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001050D+01
MO Center= 4.1D-01, -2.0D-03, -3.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.748195 8 C s 50 0.651712 6 C s
81 0.040082 8 C s 51 0.034922 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001049D+01
MO Center= 1.3D-01, 1.2D-02, -5.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.748317 6 C s 80 -0.651852 8 C s
51 0.040024 6 C s 81 -0.034855 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000573D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992370 3 C s 19 0.053230 3 C s
Vector 13 Occ=2.000000D+00 E=-9.999919D+00
MO Center= 6.7D-01, -3.3D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992320 7 C s 66 0.053213 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979529D+00
MO Center= -1.5D+00, 8.3D-02, 1.1D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992104 4 C s 34 0.053708 4 C s
38 -0.025017 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979523D+00
MO Center= 5.7D-01, -2.1D-02, 1.4D+00, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992104 2 C s 4 0.053713 2 C s
8 -0.025222 2 C s
Vector 16 Occ=2.000000D+00 E=-9.937963D+00
MO Center= 1.5D+00, 5.4D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053749 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153730D+00
MO Center= 5.9D-01, -3.2D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.253649 16 N s 117 0.245027 13 N s
166 0.172137 16 N s 177 0.167346 17 O s
192 0.166797 18 O s 121 0.165909 13 N s
132 0.161622 14 O s 147 0.161111 15 O s
196 0.138005 18 O s 181 0.135185 17 O s
Vector 18 Occ=2.000000D+00 E=-1.153624D+00
MO Center= 7.6D-01, -4.0D-02, -1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.252404 13 N s 162 -0.243737 16 N s
121 0.181842 13 N s 166 -0.175976 16 N s
132 0.167154 14 O s 147 0.166821 15 O s
177 -0.161449 17 O s 192 -0.161108 18 O s
136 0.138635 14 O s 151 0.137827 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149860D+00
MO Center= -1.7D+00, 3.6D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352881 19 N s 211 0.241003 19 N s
222 0.232264 20 O s 237 0.232308 21 O s
226 0.189947 20 O s 241 0.190004 21 O s
206 -0.164227 19 N s 238 0.130017 21 O px
225 -0.110053 20 O pz 221 -0.105841 20 O s
Vector 20 Occ=2.000000D+00 E=-9.924154D-01
MO Center= 5.4D-01, -3.2D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.229884 17 O s 192 -0.230177 18 O s
196 -0.218472 18 O s 181 0.217163 17 O s
132 0.215125 14 O s 147 -0.215329 15 O s
151 -0.204455 15 O s 136 0.203254 14 O s
120 0.172421 13 N pz 164 0.157042 16 N py
Vector 21 Occ=2.000000D+00 E=-9.923060D-01
MO Center= 8.5D-01, -4.9D-02, -1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.230776 15 O s 132 0.229553 14 O s
151 -0.217926 15 O s 136 0.216476 14 O s
192 0.215979 18 O s 177 -0.214763 17 O s
196 0.203871 18 O s 181 -0.202498 17 O s
120 0.184128 13 N pz 119 0.149968 13 N py
Vector 22 Occ=2.000000D+00 E=-9.887125D-01
MO Center= -1.8D+00, 3.7D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.312958 20 O s 226 0.314405 20 O s
237 -0.312924 21 O s 241 -0.314375 21 O s
208 0.277266 19 N px 210 0.171516 19 N pz
221 -0.141439 20 O s 236 0.141424 21 O s
238 -0.128482 21 O px 225 -0.118295 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.675493D-01
MO Center= -3.0D-02, 1.4D-02, 4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.185068 6 C s 81 0.185051 8 C s
66 0.177996 7 C s 19 0.174382 3 C s
4 0.160409 2 C s 34 0.160420 4 C s
55 0.130921 6 C s 85 0.130913 8 C s
23 0.122547 3 C s 50 -0.096009 6 C s
Vector 24 Occ=2.000000D+00 E=-7.924157D-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
----- ------------ --------------- ----- ------------ ---------------
19 0.263248 3 C s 66 -0.190996 7 C s
23 0.162745 3 C s 210 -0.163520 19 N pz
18 -0.131972 3 C s 70 -0.118354 7 C s
211 0.114884 19 N s 51 -0.108433 6 C s
81 -0.108270 8 C s 4 0.103001 2 C s
Vector 25 Occ=2.000000D+00 E=-7.878883D-01
MO Center= 2.3D-01, 3.2D-03, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227666 6 C s 81 -0.227758 8 C s
118 0.180672 13 N px 165 0.154256 16 N pz
4 -0.149010 2 C s 34 0.149065 4 C s
55 0.141063 6 C s 85 -0.141130 8 C s
121 -0.115084 13 N s 166 0.115046 16 N s
Vector 26 Occ=2.000000D+00 E=-7.158488D-01
MO Center= 5.4D-01, 3.3D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244533 9 C s 100 0.231891 9 C s
66 0.182442 7 C s 70 0.160866 7 C s
95 -0.130118 9 C s 52 0.118155 6 C px
210 -0.117975 19 N pz 211 0.115618 19 N s
118 0.110742 13 N px 84 -0.106142 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.837849D-01
MO Center= -2.1D-01, 1.2D-03, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.184616 19 N s 118 -0.177631 13 N px
210 -0.174679 19 N pz 82 0.172772 8 C px
22 0.163267 3 C pz 121 0.161092 13 N s
166 0.161144 16 N s 54 -0.153901 6 C pz
165 0.150446 16 N pz 207 0.150157 19 N s
Vector 28 Occ=2.000000D+00 E=-6.734041D-01
MO Center= -1.1D-01, -3.3D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236550 2 C s 34 -0.236520 4 C s
8 0.225013 2 C s 38 -0.224991 4 C s
20 0.169247 3 C px 121 -0.163115 13 N s
166 0.163063 16 N s 54 -0.161583 6 C pz
118 0.138769 13 N px 82 -0.133779 8 C px
Vector 29 Occ=2.000000D+00 E=-6.344319D-01
MO Center= 4.8D-01, 3.7D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.279303 9 C s 96 0.245926 9 C s
211 -0.190791 19 N s 66 -0.162471 7 C s
69 -0.157584 7 C pz 52 -0.155828 6 C px
8 0.151215 2 C s 38 0.151187 4 C s
70 -0.145853 7 C s 84 0.133918 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604619D-01
MO Center= 4.9D-01, 3.0D-02, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.261496 13 N s 166 -0.261416 16 N s
136 -0.238017 14 O s 181 0.237983 17 O s
67 -0.193952 7 C px 151 -0.187073 15 O s
196 0.187003 18 O s 117 0.168647 13 N s
162 -0.168599 16 N s 55 0.165061 6 C s
Vector 31 Occ=2.000000D+00 E=-5.559208D-01
MO Center= -2.3D-01, -6.4D-02, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247577 19 N s 226 -0.200271 20 O s
241 -0.200248 21 O s 151 0.194918 15 O s
196 0.195017 18 O s 121 -0.187532 13 N s
166 -0.187682 16 N s 5 0.179342 2 C px
37 -0.169591 4 C pz 19 -0.159868 3 C s
Vector 32 Occ=2.000000D+00 E=-5.284664D-01
MO Center= -7.3D-01, 4.4D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.263789 20 O s 241 0.263707 21 O s
211 -0.225345 19 N s 210 -0.184000 19 N pz
238 -0.178149 21 O px 223 0.171208 20 O px
136 0.158674 14 O s 181 0.158654 17 O s
222 0.146719 20 O s 237 0.146704 21 O s
Vector 33 Occ=2.000000D+00 E=-5.240594D-01
MO Center= 2.8D-01, -6.2D-02, -4.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.174944 13 N pz 119 0.166076 13 N py
20 0.164707 3 C px 164 -0.164050 16 N py
37 -0.162669 4 C pz 84 -0.156278 8 C pz
165 0.150091 16 N pz 52 -0.145602 6 C px
5 -0.141865 2 C px 149 0.138978 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086123D-01
MO Center= 2.6D-01, -2.0D-02, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.217200 13 N py 163 0.208006 16 N px
164 0.201608 16 N py 120 -0.163943 13 N pz
150 -0.163934 15 O pz 134 0.158506 14 O py
179 0.157072 17 O py 193 0.139492 18 O px
209 0.123453 19 N py 151 0.121388 15 O s
Vector 35 Occ=2.000000D+00 E=-5.024955D-01
MO Center= -1.5D+00, 4.9D-02, 2.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.474410 19 N py 213 0.245033 19 N py
239 0.239554 21 O py 224 0.237035 20 O py
21 0.131302 3 C py 243 0.122732 21 O py
228 0.121523 20 O py 163 -0.064125 16 N px
25 0.061403 3 C py 181 -0.061242 17 O s
Vector 36 Occ=2.000000D+00 E=-4.983696D-01
MO Center= 2.0D-01, 1.2D-02, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240183 13 N px 165 0.199584 16 N pz
82 -0.182028 8 C px 7 -0.172461 2 C pz
54 -0.169438 6 C pz 136 -0.147012 14 O s
181 0.145879 17 O s 163 0.136657 16 N px
151 -0.133007 15 O s 196 0.132760 18 O s
Vector 37 Occ=2.000000D+00 E=-4.925965D-01
MO Center= 7.5D-02, 9.1D-02, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.207121 16 N py 119 0.198858 13 N py
136 -0.184606 14 O s 181 -0.184732 17 O s
135 -0.173273 14 O pz 178 0.166016 17 O px
23 -0.157402 3 C s 5 0.154391 2 C px
118 0.151869 13 N px 165 -0.144043 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.874098D-01
MO Center= 5.1D-01, -6.8D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266256 13 N py 164 -0.265578 16 N py
151 0.214339 15 O s 196 -0.214519 18 O s
136 -0.188724 14 O s 178 -0.188949 17 O px
181 0.188890 17 O s 195 0.183487 18 O pz
150 -0.162806 15 O pz 135 -0.158689 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794316D-01
MO Center= 2.2D-01, -9.1D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201586 15 O s 196 0.201531 18 O s
120 0.189802 13 N pz 8 -0.160810 2 C s
38 -0.160816 4 C s 136 -0.156835 14 O s
181 -0.156758 17 O s 35 0.154876 4 C px
7 -0.147713 2 C pz 163 -0.141384 16 N px
Vector 40 Occ=2.000000D+00 E=-4.731938D-01
MO Center= -1.1D+00, 3.0D-02, 1.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.280498 20 O s 238 -0.279469 21 O px
241 0.280552 21 O s 208 0.265577 19 N px
225 -0.261736 20 O pz 210 0.164237 19 N pz
120 0.147150 13 N pz 222 -0.141271 20 O s
237 0.141300 21 O s 163 0.133837 16 N px
Vector 41 Occ=2.000000D+00 E=-4.656121D-01
MO Center= 3.1D-01, 3.6D-05, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183122 7 C s 99 0.169214 9 C pz
210 0.155794 19 N pz 120 0.151358 13 N pz
7 0.148175 2 C pz 151 0.141303 15 O s
196 0.141333 18 O s 66 0.130952 7 C s
136 -0.129579 14 O s 181 -0.129567 17 O s
Vector 42 Occ=2.000000D+00 E=-4.529038D-01
MO Center= 1.2D-02, 4.8D-02, -1.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.196293 13 N pz 84 0.182998 8 C pz
163 -0.175414 16 N px 67 -0.170257 7 C px
37 0.165961 4 C pz 52 0.157211 6 C px
238 -0.155913 21 O px 179 -0.154488 17 O py
134 0.147979 14 O py 41 0.142154 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.177845D-01
MO Center= 9.1D-01, -8.6D-02, -1.5D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.324566 9 C py 68 0.245489 7 C py
110 -0.183213 10 H s 102 0.162345 9 C py
53 0.144846 6 C py 83 0.143772 8 C py
72 0.124749 7 C py 111 -0.123553 10 H s
6 0.097774 2 C py 36 0.096108 4 C py
Vector 44 Occ=2.000000D+00 E=-4.048875D-01
MO Center= -1.3D-01, 7.9D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254052 4 C px 5 0.246126 2 C px
20 -0.236864 3 C px 97 0.174960 9 C px
1 0.165032 1 H s 48 -0.165020 5 H s
7 0.161605 2 C pz 9 0.150361 2 C px
37 0.147823 4 C pz 22 -0.146529 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.883008D-01
MO Center= 6.1D-01, 5.5D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.312129 7 C pz 99 -0.287405 9 C pz
84 -0.200428 8 C pz 7 0.192661 2 C pz
67 -0.193300 7 C px 97 0.180892 9 C px
52 0.179637 6 C px 103 -0.159637 9 C pz
35 -0.148229 4 C px 37 0.134713 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762076D-01
MO Center= 2.9D-01, -7.3D-02, -4.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270049 9 C py 21 -0.227046 3 C py
6 -0.210158 2 C py 36 -0.210173 4 C py
110 -0.175025 10 H s 83 -0.154090 8 C py
53 -0.152980 6 C py 102 0.138328 9 C py
25 -0.128635 3 C py 111 -0.126920 10 H s
Vector 47 Occ=2.000000D+00 E=-3.754172D-01
MO Center= 1.0D+00, 1.7D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.310434 9 C px 112 -0.198355 11 H s
114 0.198884 12 H s 99 0.192224 9 C pz
113 -0.160924 11 H s 115 0.161424 12 H s
101 0.152515 9 C px 84 0.150854 8 C pz
35 -0.149834 4 C px 67 -0.136074 7 C px
Vector 48 Occ=2.000000D+00 E=-3.086166D-01
MO Center= -6.0D-02, 5.3D-02, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.269681 8 C py 53 -0.268020 6 C py
6 0.243721 2 C py 36 -0.241226 4 C py
87 0.167551 8 C py 57 -0.166138 6 C py
180 -0.166080 17 O pz 10 0.164507 2 C py
40 -0.164161 4 C py 135 0.129168 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.015432D-01
MO Center= 7.4D-01, -5.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.255568 15 O py 134 0.251121 14 O py
179 0.246624 17 O py 194 -0.245079 18 O py
150 0.221777 15 O pz 193 -0.215335 18 O px
135 -0.203038 14 O pz 153 -0.180657 15 O py
138 0.173871 14 O py 198 -0.173788 18 O py
Vector 50 Occ=2.000000D+00 E=-2.978709D-01
MO Center= 7.3D-01, -4.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.258114 15 O py 194 0.252204 18 O py
134 0.247309 14 O py 179 -0.239941 17 O py
135 -0.210116 14 O pz 150 0.203742 15 O pz
178 -0.185511 17 O px 153 -0.179939 15 O py
198 0.176264 18 O py 138 0.173869 14 O py
Vector 51 Occ=2.000000D+00 E=-2.952130D-01
MO Center= -1.7D+00, 3.0D-02, 2.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.455179 20 O py 239 -0.455333 21 O py
228 0.316761 20 O py 243 -0.316870 21 O py
83 -0.080057 8 C py 53 0.079230 6 C py
150 -0.071140 15 O pz 193 -0.070005 18 O px
216 0.068832 19 N dxy 57 0.065376 6 C py
Vector 52 Occ=2.000000D+00 E=-2.925224D-01
MO Center= 9.4D-02, -1.3D-01, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.260703 3 C py 68 -0.220311 7 C py
148 -0.186962 15 O px 25 0.164701 3 C py
193 0.158043 18 O px 53 -0.151334 6 C py
72 -0.149946 7 C py 83 -0.146716 8 C py
98 0.133782 9 C py 240 -0.132232 21 O pz
Vector 53 Occ=2.000000D+00 E=-2.893809D-01
MO Center= -9.6D-02, 1.5D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.269198 14 O px 180 -0.265191 17 O pz
21 0.193740 3 C py 137 0.184051 14 O px
184 -0.180087 17 O pz 240 0.175559 21 O pz
148 0.170171 15 O px 195 -0.164444 18 O pz
225 0.144895 20 O pz 68 -0.138953 7 C py
Vector 54 Occ=2.000000D+00 E=-2.787300D-01
MO Center= -1.0D+00, 1.2D-01, 1.7D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.325824 21 O pz 225 0.284216 20 O pz
23 0.246629 3 C s 244 0.223906 21 O pz
223 -0.222550 20 O px 133 -0.203806 14 O px
229 0.199764 20 O pz 180 0.188757 17 O pz
22 0.170036 3 C pz 238 -0.155216 21 O px
Vector 55 Occ=2.000000D+00 E=-2.778777D-01
MO Center= 7.0D-01, -1.6D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.323915 15 O px 133 0.262686 14 O px
195 0.246735 18 O pz 152 0.230560 15 O px
193 0.226211 18 O px 180 0.220871 17 O pz
137 0.187487 14 O px 199 0.179646 18 O pz
82 0.167445 8 C px 184 0.156231 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.634343D-01
MO Center= 5.8D-01, -1.9D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.289848 15 O px 193 -0.266241 18 O px
180 0.239947 17 O pz 152 0.194509 15 O px
133 -0.184513 14 O px 197 -0.183316 18 O px
150 0.173276 15 O pz 195 -0.165146 18 O pz
68 -0.164019 7 C py 184 0.160734 17 O pz
Vector 57 Occ=2.000000D+00 E=-2.633356D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.455401 21 O pz 223 0.452895 20 O px
227 0.309706 20 O px 244 0.306284 21 O pz
225 -0.156386 20 O pz 8 -0.133864 2 C s
88 0.124592 8 C pz 38 0.114705 4 C s
41 -0.104675 4 C pz 9 -0.097177 2 C px
Vector 58 Occ=2.000000D+00 E=-2.578668D-01
MO Center= 4.8D-01, 9.1D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301096 17 O pz 133 0.280186 14 O px
193 -0.221456 18 O px 184 0.204316 17 O pz
148 -0.201985 15 O px 137 0.189403 14 O px
134 -0.177063 14 O py 179 0.160368 17 O py
150 -0.156727 15 O pz 36 -0.155893 4 C py
Vector 59 Occ=0.000000D+00 E=-1.505986D-01
MO Center= -5.3D-01, 1.3D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307450 19 N py 68 0.295969 7 C py
72 0.272085 7 C py 224 -0.268601 20 O py
239 -0.268739 21 O py 228 -0.223879 20 O py
243 -0.223982 21 O py 213 0.215787 19 N py
25 0.184112 3 C py 10 -0.165234 2 C py
Vector 60 Occ=0.000000D+00 E=-1.461062D-01
MO Center= 3.5D-01, -2.7D-02, -5.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239496 2 C py 10 0.239327 2 C py
40 -0.240466 4 C py 36 -0.239215 4 C py
119 -0.220074 13 N py 164 0.213600 16 N py
149 0.187518 15 O py 194 -0.185094 18 O py
120 0.179757 13 N pz 134 0.180105 14 O py
Vector 61 Occ=0.000000D+00 E=-1.357012D-01
MO Center= -1.8D-02, -1.2D-02, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267422 19 N py 119 0.237123 13 N py
164 0.230700 16 N py 70 -0.220015 7 C s
224 -0.209632 20 O py 239 -0.209323 21 O py
123 0.200376 13 N py 213 0.200153 19 N py
168 0.197132 16 N py 120 -0.192844 13 N pz
Vector 62 Occ=0.000000D+00 E=-7.796937D-02
MO Center= 2.1D-01, 1.1D-02, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.348439 6 C py 87 -0.347513 8 C py
53 0.324031 6 C py 83 -0.324409 8 C py
10 0.301872 2 C py 40 -0.299495 4 C py
6 0.243411 2 C py 36 -0.242607 4 C py
119 0.202002 13 N py 164 -0.194762 16 N py
Vector 63 Occ=0.000000D+00 E=-6.606335D-02
MO Center= -3.7D-01, -9.0D-03, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.365856 3 C py 209 -0.356322 19 N py
72 0.344671 7 C py 21 0.339727 3 C py
68 0.311586 7 C py 213 -0.285933 19 N py
57 -0.220230 6 C py 87 -0.218091 8 C py
53 -0.210705 6 C py 83 -0.208583 8 C py
Vector 64 Occ=0.000000D+00 E= 8.497070D-03
MO Center= -1.1D-01, 2.7D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.766156 13 N s 166 0.766260 16 N s
211 0.678998 19 N s 55 -0.612016 6 C s
85 -0.611882 8 C s 2 0.549481 1 H s
49 0.549635 5 H s 100 0.481925 9 C s
23 -0.398788 3 C s 86 -0.318105 8 C px
Vector 65 Occ=0.000000D+00 E= 4.742197D-02
MO Center= -5.1D-02, -4.2D-02, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.491042 3 C py 111 0.455047 10 H s
10 0.449420 2 C py 40 0.446453 4 C py
87 -0.366665 8 C py 57 -0.362004 6 C py
21 -0.352476 3 C py 6 0.296259 2 C py
36 0.295808 4 C py 72 0.294923 7 C py
Vector 66 Occ=0.000000D+00 E= 6.330456D-02
MO Center= 2.3D-01, 7.4D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.793738 13 N s 166 -0.793871 16 N s
2 0.748733 1 H s 49 -0.748864 5 H s
113 -0.567127 11 H s 115 0.566568 12 H s
39 -0.391809 4 C px 101 -0.383166 9 C px
9 -0.358298 2 C px 86 -0.330900 8 C px
Vector 67 Occ=0.000000D+00 E= 6.547338D-02
MO Center= 2.1D-01, 7.4D-02, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.371911 9 C s 211 -0.811071 19 N s
113 -0.588545 11 H s 115 -0.589157 12 H s
58 0.553788 6 C pz 111 -0.524958 10 H s
2 -0.522008 1 H s 49 -0.521923 5 H s
86 -0.497215 8 C px 11 0.485556 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.216891D-02
MO Center= 1.1D+00, -9.0D-02, -1.7D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.678397 9 C s 111 -1.119302 10 H s
113 -0.791222 11 H s 115 -0.791803 12 H s
121 -0.634721 13 N s 166 -0.635117 16 N s
103 -0.491974 9 C pz 211 0.475621 19 N s
70 -0.360786 7 C s 101 0.295010 9 C px
Vector 69 Occ=0.000000D+00 E= 1.037575D-01
MO Center= 1.1D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.184085 11 H s 115 -1.183437 12 H s
101 0.882608 9 C px 55 0.793474 6 C s
85 -0.793463 8 C s 121 0.567294 13 N s
166 -0.566794 16 N s 103 0.545996 9 C pz
11 -0.333320 2 C pz 97 0.287142 9 C px
Vector 70 Occ=0.000000D+00 E= 1.144795D-01
MO Center= -7.0D-01, 5.3D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.286527 1 H s 49 1.287055 5 H s
39 1.046614 4 C px 26 1.021006 3 C pz
211 -1.021774 19 N s 11 -0.892178 2 C pz
73 0.761228 7 C pz 86 0.698256 8 C px
24 -0.630922 3 C px 100 0.596679 9 C s
Vector 71 Occ=0.000000D+00 E= 1.254528D-01
MO Center= 1.4D+00, -2.9D-01, -2.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.400285 10 H s 102 1.212075 9 C py
113 -0.851709 11 H s 115 -0.851925 12 H s
70 0.673210 7 C s 98 0.420307 9 C py
72 -0.385669 7 C py 23 0.280080 3 C s
151 0.235675 15 O s 196 0.235790 18 O s
Vector 72 Occ=0.000000D+00 E= 1.325178D-01
MO Center= -3.3D-01, 5.1D-02, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.186647 1 H s 49 -1.186098 5 H s
8 -1.089230 2 C s 38 1.089003 4 C s
121 -0.828652 13 N s 166 0.828734 16 N s
55 -0.774679 6 C s 85 0.774528 8 C s
39 -0.571898 4 C px 11 -0.431067 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.508382D-01
MO Center= 5.0D-01, 4.7D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.852770 7 C s 23 1.582641 3 C s
103 -0.943293 9 C pz 55 -0.835774 6 C s
85 -0.835635 8 C s 100 -0.798991 9 C s
41 -0.662737 4 C pz 9 0.622163 2 C px
121 0.582045 13 N s 166 0.581891 16 N s
Vector 74 Occ=0.000000D+00 E= 1.782943D-01
MO Center= 3.3D-01, 2.8D-02, -5.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.790180 13 N s 166 -0.790813 16 N s
24 0.743093 3 C px 122 0.741553 13 N px
136 -0.649209 14 O s 181 0.649461 17 O s
169 0.579175 16 N pz 8 -0.573208 2 C s
38 0.572732 4 C s 41 0.571513 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.848403D-01
MO Center= -1.5D+00, 4.7D-02, 2.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.130283 19 N s 70 1.003946 7 C s
214 0.998973 19 N pz 226 -0.849811 20 O s
241 -0.849670 21 O s 26 0.804333 3 C pz
212 -0.617069 19 N px 242 -0.609913 21 O px
227 0.531315 20 O px 9 -0.516263 2 C px
Vector 76 Occ=0.000000D+00 E= 1.918298D-01
MO Center= 8.1D-01, -1.1D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.288340 9 C s 58 -0.758650 6 C pz
122 0.761982 13 N px 8 0.741669 2 C s
38 0.742318 4 C s 86 0.692952 8 C px
169 -0.672744 16 N pz 70 -0.661090 7 C s
121 0.658540 13 N s 166 0.657251 16 N s
Vector 77 Occ=0.000000D+00 E= 2.028724D-01
MO Center= -2.4D-01, 9.7D-02, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.222942 6 C s 85 1.221512 8 C s
11 1.173149 2 C pz 58 -1.090105 6 C pz
86 -1.022961 8 C px 39 0.931645 4 C px
41 -0.756223 4 C pz 8 -0.694397 2 C s
38 0.693875 4 C s 2 -0.667979 1 H s
Vector 78 Occ=0.000000D+00 E= 2.098665D-01
MO Center= 2.9D-01, 3.5D-03, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.788283 7 C pz 23 1.709988 3 C s
100 1.602512 9 C s 103 1.221000 9 C pz
71 -1.103224 7 C px 55 -1.062156 6 C s
85 -1.064836 8 C s 9 0.925635 2 C px
41 -0.898233 4 C pz 86 0.876894 8 C px
Vector 79 Occ=0.000000D+00 E= 2.398416D-01
MO Center= 1.1D-01, 9.8D-03, -1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.110329 6 C s 85 -2.108711 8 C s
71 1.155987 7 C px 41 0.863587 4 C pz
24 0.839696 3 C px 73 0.715293 7 C pz
9 0.700750 2 C px 101 -0.577638 9 C px
169 -0.551526 16 N pz 122 -0.546030 13 N px
Vector 80 Occ=0.000000D+00 E= 2.542835D-01
MO Center= 6.8D-02, 6.7D-03, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.719968 3 C s 55 -1.003929 6 C s
85 -1.006465 8 C s 41 -0.935042 4 C pz
70 -0.790728 7 C s 9 0.776476 2 C px
56 0.706950 6 C px 88 -0.707579 8 C pz
136 0.646161 14 O s 181 0.645338 17 O s
Vector 81 Occ=0.000000D+00 E= 2.670465D-01
MO Center= 7.0D-02, -9.6D-03, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.786353 13 N pz 212 -0.749709 19 N px
136 -0.703406 14 O s 168 -0.702812 16 N py
181 0.704253 17 O s 151 0.682781 15 O s
196 -0.683409 18 O s 123 0.669881 13 N py
167 0.648182 16 N px 226 0.581910 20 O s
Vector 82 Occ=0.000000D+00 E= 3.521181D-01
MO Center= -1.3D-01, 8.2D-02, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.348513 4 C pz 24 3.228495 3 C px
9 3.136773 2 C px 88 -2.708723 8 C pz
71 -2.639626 7 C px 56 -2.542717 6 C px
26 1.986619 3 C pz 73 -1.645939 7 C pz
11 -1.212421 2 C pz 212 -1.182217 19 N px
Vector 83 Occ=0.000000D+00 E= 3.537153D-01
MO Center= 3.2D-01, 5.1D-02, -5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.546057 2 C s 38 3.553037 4 C s
55 -2.696835 6 C s 85 -2.695896 8 C s
23 -2.576931 3 C s 39 2.549082 4 C px
26 2.417665 3 C pz 58 -2.423976 6 C pz
11 -2.362864 2 C pz 86 2.314695 8 C px
Vector 84 Occ=0.000000D+00 E= 3.611152D-01
MO Center= 3.0D-01, 1.0D-02, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.642361 7 C s 73 2.390582 7 C pz
56 -2.306302 6 C px 23 -2.042110 3 C s
86 1.835414 8 C px 88 1.671929 8 C pz
71 -1.487864 7 C px 100 1.207204 9 C s
55 -1.192027 6 C s 85 -1.191278 8 C s
Vector 85 Occ=0.000000D+00 E= 3.694425D-01
MO Center= -5.3D-01, 8.3D-04, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.411529 2 C s 38 -2.410274 4 C s
88 -1.699155 8 C pz 71 -1.593175 7 C px
58 1.472345 6 C pz 56 -1.157219 6 C px
24 -1.055206 3 C px 73 -0.985352 7 C pz
212 0.962786 19 N px 11 -0.824207 2 C pz
Vector 86 Occ=0.000000D+00 E= 4.157899D-01
MO Center= 9.2D-03, -2.0D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.410756 7 C py 6 0.406790 2 C py
36 0.407003 4 C py 53 0.389071 6 C py
83 0.389859 8 C py 21 0.359346 3 C py
70 0.329501 7 C s 40 -0.306022 4 C py
10 -0.301288 2 C py 87 -0.300908 8 C py
Vector 87 Occ=0.000000D+00 E= 4.257632D-01
MO Center= 2.5D-02, 2.4D-01, -2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.922066 7 C s 55 0.529857 6 C s
73 0.529238 7 C pz 85 0.529714 8 C s
23 0.514859 3 C s 122 0.508115 13 N px
51 -0.489667 6 C s 81 -0.489613 8 C s
86 0.485787 8 C px 169 -0.470623 16 N pz
Vector 88 Occ=0.000000D+00 E= 4.302023D-01
MO Center= 6.7D-01, -1.4D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.246204 6 C s 85 -1.247233 8 C s
86 -1.213441 8 C px 58 -1.205758 6 C pz
122 -1.024007 13 N px 169 -0.864609 16 N pz
167 -0.561945 16 N px 101 -0.518901 9 C px
71 0.498893 7 C px 82 0.377540 8 C px
Vector 89 Occ=0.000000D+00 E= 4.365160D-01
MO Center= -8.1D-01, -1.9D-02, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.775129 3 C pz 214 1.253333 19 N pz
24 -1.099618 3 C px 23 0.854788 3 C s
8 0.832515 2 C s 38 0.831844 4 C s
212 -0.775189 19 N px 55 -0.672840 6 C s
85 -0.671704 8 C s 39 0.627773 4 C px
Vector 90 Occ=0.000000D+00 E= 4.595287D-01
MO Center= 5.0D-01, 1.7D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.840047 9 C py 98 -0.420862 9 C py
21 0.377764 3 C py 26 -0.329812 3 C pz
68 -0.326709 7 C py 8 -0.320528 2 C s
11 0.321503 2 C pz 38 -0.320942 4 C s
103 0.308739 9 C pz 110 0.304060 10 H s
Vector 91 Occ=0.000000D+00 E= 4.704464D-01
MO Center= 3.7D-01, -7.7D-02, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.049270 2 C s 38 1.049184 4 C s
11 -0.939851 2 C pz 55 -0.930625 6 C s
85 -0.930633 8 C s 39 0.776233 4 C px
70 0.734510 7 C s 26 0.719415 3 C pz
86 0.705350 8 C px 58 -0.614633 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.862259D-01
MO Center= -1.3D-01, -4.4D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.600667 2 C py 40 -0.603537 4 C py
6 -0.536123 2 C py 36 0.533235 4 C py
88 -0.382954 8 C pz 168 -0.384731 16 N py
123 0.372021 13 N py 53 0.366617 6 C py
83 -0.364993 8 C py 58 0.302026 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.020079D-01
MO Center= 1.9D-01, 9.0D-03, -3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.614232 6 C px 88 1.401448 8 C pz
9 -1.061437 2 C px 71 1.038074 7 C px
41 -0.985764 4 C pz 101 -0.881558 9 C px
86 0.832434 8 C px 24 -0.800730 3 C px
8 0.668924 2 C s 38 -0.668325 4 C s
Vector 94 Occ=0.000000D+00 E= 5.315355D-01
MO Center= -5.0D-02, -9.3D-02, 7.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.970604 3 C s 55 0.705682 6 C s
85 0.705473 8 C s 70 -0.676720 7 C s
8 -0.503525 2 C s 38 -0.505639 4 C s
82 -0.465296 8 C px 102 -0.461826 9 C py
54 0.424129 6 C pz 22 -0.410527 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.342495D-01
MO Center= -4.0D-01, 1.7D-01, 6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.449038 7 C px 88 1.139655 8 C pz
56 1.063158 6 C px 73 0.897163 7 C pz
24 -0.889136 3 C px 101 -0.725451 9 C px
9 -0.553761 2 C px 26 -0.551189 3 C pz
41 -0.535111 4 C pz 37 -0.465869 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.381857D-01
MO Center= -1.8D-01, 1.8D-01, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.646789 9 C py 23 0.543233 3 C s
70 -0.541088 7 C s 57 -0.516747 6 C py
87 -0.508860 8 C py 25 0.463183 3 C py
21 -0.437622 3 C py 55 0.410962 6 C s
85 0.405925 8 C s 213 0.407451 19 N py
Vector 97 Occ=0.000000D+00 E= 5.566187D-01
MO Center= 9.1D-02, 1.1D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.678535 2 C py 40 -0.671339 4 C py
87 -0.641048 8 C py 57 0.631836 6 C py
55 -0.614054 6 C s 85 0.614286 8 C s
71 -0.424110 7 C px 36 0.407687 4 C py
53 -0.404148 6 C py 6 -0.397693 2 C py
Vector 98 Occ=0.000000D+00 E= 5.683869D-01
MO Center= 1.4D-01, 4.9D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.039189 16 N py 123 -1.001671 13 N py
25 0.974590 3 C py 10 -0.754467 2 C py
70 0.756052 7 C s 40 -0.747027 4 C py
124 -0.702453 13 N pz 151 -0.634117 15 O s
196 -0.634659 18 O s 167 0.609693 16 N px
Vector 99 Occ=0.000000D+00 E= 6.060361D-01
MO Center= 2.3D-01, 6.3D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.686931 3 C s 41 -1.209080 4 C pz
70 -1.163903 7 C s 9 1.146354 2 C px
56 1.041865 6 C px 122 -0.951817 13 N px
169 0.910726 16 N pz 88 -0.799205 8 C pz
214 0.662953 19 N pz 85 -0.641487 8 C s
Vector 100 Occ=0.000000D+00 E= 6.074621D-01
MO Center= 7.7D-01, -4.2D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.426926 7 C px 101 -1.610467 9 C px
56 1.564437 6 C px 73 1.504783 7 C pz
88 1.420022 8 C pz 55 1.068837 6 C s
85 -1.054834 8 C s 103 -1.000057 9 C pz
24 -0.985129 3 C px 9 -0.975134 2 C px
Vector 101 Occ=0.000000D+00 E= 6.248507D-01
MO Center= 5.4D-01, 5.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.106054 7 C px 122 -1.042076 13 N px
24 0.897622 3 C px 58 -0.893326 6 C pz
167 -0.850249 16 N px 55 0.804560 6 C s
85 -0.805075 8 C s 86 -0.739262 8 C px
169 -0.725297 16 N pz 9 0.709332 2 C px
Vector 102 Occ=0.000000D+00 E= 6.312214D-01
MO Center= -5.2D-01, 2.2D-01, 8.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.093757 8 C pz 56 1.078325 6 C px
70 -0.976052 7 C s 11 -0.904587 2 C pz
41 -0.801770 4 C pz 214 0.781006 19 N pz
55 -0.731579 6 C s 85 -0.733345 8 C s
102 -0.700811 9 C py 168 0.672227 16 N py
Vector 103 Occ=0.000000D+00 E= 6.348592D-01
MO Center= -1.8D-01, -2.1D-01, 2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.001251 7 C s 211 0.760410 19 N s
103 -0.685770 9 C pz 73 -0.642781 7 C pz
102 0.564313 9 C py 214 0.548834 19 N pz
23 -0.514103 3 C s 101 0.453243 9 C px
66 -0.404033 7 C s 71 0.392471 7 C px
Vector 104 Occ=0.000000D+00 E= 6.512393D-01
MO Center= 6.9D-01, -4.0D-02, -1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.567310 7 C pz 103 1.225534 9 C pz
71 -0.976525 7 C px 101 -0.759610 9 C px
55 -0.744963 6 C s 85 -0.743752 8 C s
56 -0.718170 6 C px 88 0.707074 8 C pz
211 0.555596 19 N s 66 0.521394 7 C s
Vector 105 Occ=0.000000D+00 E= 6.856726D-01
MO Center= -2.0D-01, -7.1D-02, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.655727 2 C s 38 -1.650795 4 C s
24 -1.567960 3 C px 212 1.484931 19 N px
168 -1.298156 16 N py 58 1.269186 6 C pz
124 1.259818 13 N pz 123 1.247242 13 N py
39 -1.230668 4 C px 88 -1.117890 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.928857D-01
MO Center= -2.4D-01, 2.8D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.790888 7 C s 56 -2.531124 6 C px
88 2.491280 8 C pz 124 -1.499415 13 N pz
23 -1.486652 3 C s 8 -1.403046 2 C s
38 -1.397156 4 C s 211 1.351853 19 N s
41 1.305320 4 C pz 167 1.191218 16 N px
Vector 107 Occ=0.000000D+00 E= 6.980076D-01
MO Center= -6.3D-01, 7.2D-02, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.281256 3 C px 212 -1.795683 19 N px
26 1.418954 3 C pz 9 1.275334 2 C px
38 1.118893 4 C s 214 -1.110314 19 N pz
8 -1.104405 2 C s 41 1.023459 4 C pz
168 -0.937069 16 N py 242 -0.934764 21 O px
Vector 108 Occ=0.000000D+00 E= 7.025560D-01
MO Center= 1.5D-01, -5.3D-02, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.499619 7 C py 23 1.252934 3 C s
25 -1.146166 3 C py 57 -1.113499 6 C py
87 -1.062399 8 C py 40 0.920429 4 C py
102 -0.898970 9 C py 10 0.886134 2 C py
41 -0.748455 4 C pz 9 0.702200 2 C px
Vector 109 Occ=0.000000D+00 E= 7.113217D-01
MO Center= -4.0D-01, -1.1D-01, 6.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.914200 3 C py 213 -0.862169 19 N py
23 -0.778576 3 C s 70 0.718035 7 C s
39 0.667013 4 C px 87 -0.623019 8 C py
102 -0.600383 9 C py 55 -0.596267 6 C s
85 -0.597263 8 C s 57 -0.576157 6 C py
Vector 110 Occ=0.000000D+00 E= 7.189440D-01
MO Center= -6.0D-01, 5.0D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.374705 3 C s 39 -2.844498 4 C px
11 2.318218 2 C pz 86 -1.965681 8 C px
85 1.856220 8 C s 55 1.844516 6 C s
73 -1.774096 7 C pz 9 1.715887 2 C px
26 -1.714288 3 C pz 58 1.680006 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.201677D-01
MO Center= 3.1D-01, 1.2D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.795513 8 C pz 56 1.571256 6 C px
24 -1.416714 3 C px 41 -1.114707 4 C pz
124 -0.983398 13 N pz 58 -0.896359 6 C pz
11 0.887449 2 C pz 26 -0.858180 3 C pz
55 -0.833893 6 C s 9 -0.807488 2 C px
Vector 112 Occ=0.000000D+00 E= 7.338846D-01
MO Center= 3.8D-01, 6.2D-02, -6.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.567917 6 C s 85 -2.569679 8 C s
71 1.904131 7 C px 8 -1.663191 2 C s
38 1.663721 4 C s 24 1.339640 3 C px
88 1.299858 8 C pz 73 1.179589 7 C pz
58 -1.059595 6 C pz 121 1.054559 13 N s
Vector 113 Occ=0.000000D+00 E= 7.557826D-01
MO Center= -5.8D-01, 7.9D-02, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.673235 6 C s 85 -1.655123 8 C s
9 1.614154 2 C px 212 1.380038 19 N px
39 1.308209 4 C px 166 -1.273699 16 N s
121 1.267361 13 N s 2 -1.194321 1 H s
49 1.185682 5 H s 86 -1.181021 8 C px
Vector 114 Occ=0.000000D+00 E= 7.572541D-01
MO Center= 9.0D-01, -5.5D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.508355 8 C s 55 1.490937 6 C s
11 1.236620 2 C pz 39 -1.082893 4 C px
26 -1.038419 3 C pz 211 0.882135 19 N s
102 -0.800535 9 C py 111 -0.763017 10 H s
49 -0.729407 5 H s 2 -0.714799 1 H s
Vector 115 Occ=0.000000D+00 E= 7.822910D-01
MO Center= 2.8D-02, 2.5D-01, -2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.266048 2 C pz 55 2.227148 6 C s
85 2.227798 8 C s 39 -2.147595 4 C px
26 -1.797104 3 C pz 211 1.432585 19 N s
2 -1.243294 1 H s 49 -1.244140 5 H s
8 -1.196656 2 C s 38 -1.197548 4 C s
Vector 116 Occ=0.000000D+00 E= 7.899804D-01
MO Center= 6.5D-01, -4.5D-02, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.821123 13 N s 166 -0.821480 16 N s
153 -0.598381 15 O py 198 0.596067 18 O py
183 -0.575565 17 O py 24 -0.554434 3 C px
138 0.543982 14 O py 11 0.535591 2 C pz
2 -0.468461 1 H s 49 0.467552 5 H s
Vector 117 Occ=0.000000D+00 E= 8.077233D-01
MO Center= -1.0D-01, -2.4D-02, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.960366 3 C s 86 -1.720670 8 C px
39 -1.704243 4 C px 73 -1.657736 7 C pz
70 -1.461007 7 C s 56 1.349910 6 C px
11 1.313908 2 C pz 58 1.277526 6 C pz
26 -1.240858 3 C pz 211 1.200847 19 N s
Vector 118 Occ=0.000000D+00 E= 8.202173D-01
MO Center= 5.9D-01, -2.5D-02, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.382070 7 C s 111 -1.099064 10 H s
23 -1.086348 3 C s 88 0.913098 8 C pz
56 -0.805651 6 C px 72 -0.689510 7 C py
110 0.647892 10 H s 57 0.639167 6 C py
9 -0.612277 2 C px 87 0.595446 8 C py
Vector 119 Occ=0.000000D+00 E= 8.442287D-01
MO Center= 8.0D-01, 1.6D-01, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.958160 3 C px 55 1.932198 6 C s
85 -1.934736 8 C s 41 1.543757 4 C pz
9 1.467382 2 C px 8 -1.291916 2 C s
38 1.292625 4 C s 26 1.212568 3 C pz
124 -0.882972 13 N pz 71 0.870713 7 C px
Vector 120 Occ=0.000000D+00 E= 8.550558D-01
MO Center= 1.4D-01, -1.1D-01, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.942025 7 C s 100 -1.550383 9 C s
23 -1.428699 3 C s 88 1.232443 8 C pz
38 -1.022879 4 C s 8 -1.016650 2 C s
56 -0.940684 6 C px 58 0.940504 6 C pz
41 0.826073 4 C pz 55 0.655072 6 C s
Vector 121 Occ=0.000000D+00 E= 8.605457D-01
MO Center= -8.1D-01, 3.6D-02, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.927060 8 C pz 56 0.713497 6 C px
168 0.656083 16 N py 123 -0.641807 13 N py
136 0.639201 14 O s 181 -0.635168 17 O s
124 -0.624507 13 N pz 228 -0.605675 20 O py
243 0.606788 21 O py 58 -0.521832 6 C pz
Vector 122 Occ=0.000000D+00 E= 8.674953D-01
MO Center= 4.8D-01, -1.2D-01, -8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.192528 3 C s 124 -1.008447 13 N pz
168 -0.939533 16 N py 181 0.898519 17 O s
70 0.893750 7 C s 123 -0.889691 13 N py
136 0.886677 14 O s 196 -0.857499 18 O s
151 -0.848230 15 O s 167 0.820443 16 N px
Vector 123 Occ=0.000000D+00 E= 8.728329D-01
MO Center= 1.6D-01, 8.5D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.701976 13 N pz 136 -0.681553 14 O s
167 0.674746 16 N px 181 0.671150 17 O s
58 0.662443 6 C pz 115 0.643651 12 H s
113 -0.639529 11 H s 168 -0.629645 16 N py
123 0.595094 13 N py 88 -0.551992 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.801659D-01
MO Center= -1.6D-01, -4.4D-02, 2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.324658 8 C pz 56 1.990649 6 C px
8 -1.852798 2 C s 38 1.857649 4 C s
71 1.796650 7 C px 58 -1.193875 6 C pz
11 1.180842 2 C pz 73 1.107759 7 C pz
55 0.976435 6 C s 85 -0.972972 8 C s
Vector 125 Occ=0.000000D+00 E= 8.888142D-01
MO Center= 9.2D-01, -1.2D-01, -1.5D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.065004 9 C s 70 1.045027 7 C s
23 1.007991 3 C s 113 -0.836726 11 H s
115 -0.838325 12 H s 9 0.811901 2 C px
136 0.707430 14 O s 181 0.707070 17 O s
124 -0.670686 13 N pz 167 0.673585 16 N px
Vector 126 Occ=0.000000D+00 E= 9.115113D-01
MO Center= -1.1D+00, 1.6D-01, 1.5D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.677025 19 N s 23 1.570803 3 C s
41 -1.372409 4 C pz 85 -1.229731 8 C s
241 -0.995020 21 O s 73 0.979940 7 C pz
55 -0.962689 6 C s 226 -0.866659 20 O s
9 0.708694 2 C px 227 0.706512 20 O px
Vector 127 Occ=0.000000D+00 E= 9.118569D-01
MO Center= -1.1D-01, 1.7D-01, 5.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.973411 7 C px 88 2.797763 8 C pz
56 2.082012 6 C px 58 -1.877175 6 C pz
11 1.789034 2 C pz 73 1.695353 7 C pz
41 -1.624387 4 C pz 24 -1.402450 3 C px
9 -1.288875 2 C px 55 1.038986 6 C s
Vector 128 Occ=0.000000D+00 E= 9.200368D-01
MO Center= -1.5D+00, 1.1D-02, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.133427 19 N py 243 -0.929787 21 O py
228 -0.920232 20 O py 55 0.649182 6 C s
85 0.649321 8 C s 11 0.567235 2 C pz
224 0.531406 20 O py 239 0.533593 21 O py
39 -0.468460 4 C px 25 -0.432710 3 C py
Vector 129 Occ=0.000000D+00 E= 9.599268D-01
MO Center= 3.8D-01, 2.6D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.466696 9 C s 39 1.050957 4 C px
11 -1.042465 2 C pz 124 0.835687 13 N pz
55 -0.773703 6 C s 85 -0.772570 8 C s
121 -0.715594 13 N s 166 -0.715285 16 N s
151 0.678453 15 O s 196 0.678179 18 O s
Vector 130 Occ=0.000000D+00 E= 9.759952D-01
MO Center= -3.0D-01, 1.9D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.695005 7 C s 100 -1.840742 9 C s
86 1.361279 8 C px 26 1.351923 3 C pz
39 1.347295 4 C px 73 1.173741 7 C pz
11 -1.162753 2 C pz 85 -1.163173 8 C s
55 -1.155464 6 C s 121 -1.154063 13 N s
Vector 131 Occ=0.000000D+00 E= 9.890997D-01
MO Center= -2.0D-01, 3.4D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.623567 6 C s 85 1.612352 8 C s
11 1.551573 2 C pz 24 -1.403173 3 C px
41 -1.257802 4 C pz 39 1.121036 4 C px
8 1.069347 2 C s 38 -1.068007 4 C s
2 -1.060578 1 H s 49 1.059991 5 H s
Vector 132 Occ=0.000000D+00 E= 9.898840D-01
MO Center= 3.1D-01, 1.5D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.204326 9 C s 122 1.075851 13 N px
73 0.972423 7 C pz 23 -0.900371 3 C s
167 -0.894014 16 N px 214 -0.816985 19 N pz
169 -0.747928 16 N pz 226 0.699914 20 O s
241 0.695684 21 O s 211 -0.690741 19 N s
Vector 133 Occ=0.000000D+00 E= 9.961185D-01
MO Center= 5.8D-01, -2.9D-01, -9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.293126 6 C s 85 -2.291098 8 C s
71 1.926599 7 C px 88 1.528162 8 C pz
58 -1.189644 6 C pz 73 1.188309 7 C pz
56 1.110173 6 C px 121 0.820135 13 N s
166 -0.818370 16 N s 198 0.579133 18 O py
Vector 134 Occ=0.000000D+00 E= 1.016940D+00
MO Center= 1.2D-01, -1.6D-03, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.385028 8 C pz 56 2.155859 6 C px
38 2.026861 4 C s 8 -2.000137 2 C s
55 -1.394584 6 C s 85 1.392235 8 C s
41 -1.329238 4 C pz 9 -1.316943 2 C px
58 -1.099790 6 C pz 71 0.971186 7 C px
Vector 135 Occ=0.000000D+00 E= 1.018792D+00
MO Center= 6.8D-01, -2.3D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.064672 7 C s 88 1.637247 8 C pz
56 -1.601790 6 C px 100 1.335640 9 C s
73 1.104848 7 C pz 169 -1.071007 16 N pz
8 -0.965004 2 C s 124 -0.928940 13 N pz
38 -0.911049 4 C s 166 -0.782997 16 N s
Vector 136 Occ=0.000000D+00 E= 1.035976D+00
MO Center= 5.5D-01, -1.7D-02, -8.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.468497 7 C px 73 1.466265 7 C pz
88 1.367089 8 C pz 56 1.283065 6 C px
166 1.062120 16 N s 121 -1.036194 13 N s
101 -0.839727 9 C px 8 -0.833536 2 C s
38 0.795688 4 C s 122 0.785102 13 N px
Vector 137 Occ=0.000000D+00 E= 1.038179D+00
MO Center= 5.2D-01, -1.0D-01, -8.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.555807 3 C s 73 -2.263923 7 C pz
86 -1.872693 8 C px 100 -1.820634 9 C s
58 1.518344 6 C pz 39 -1.404373 4 C px
9 1.353739 2 C px 71 1.358560 7 C px
56 1.094942 6 C px 11 0.908729 2 C pz
Vector 138 Occ=0.000000D+00 E= 1.054876D+00
MO Center= 2.9D-01, -1.9D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.793602 13 N s 166 -1.790203 16 N s
8 1.749979 2 C s 38 -1.757403 4 C s
136 -1.194663 14 O s 181 1.194113 17 O s
88 -0.904312 8 C pz 151 -0.903647 15 O s
167 0.901779 16 N px 196 0.902917 18 O s
Vector 139 Occ=0.000000D+00 E= 1.085855D+00
MO Center= -5.8D-02, 1.1D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.804179 16 N s 121 2.770933 13 N s
86 -2.147431 8 C px 58 1.757907 6 C pz
122 -1.553561 13 N px 56 1.354768 6 C px
214 -1.319054 19 N pz 55 -1.301655 6 C s
85 -1.290049 8 C s 169 1.253748 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.087011D+00
MO Center= -1.1D-01, -6.3D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.374248 13 N s 166 -1.285674 16 N s
58 -1.191313 6 C pz 86 -1.084581 8 C px
71 1.041737 7 C px 8 -0.979370 2 C s
38 0.925133 4 C s 151 -0.783650 15 O s
196 0.764900 18 O s 136 -0.693572 14 O s
Vector 141 Occ=0.000000D+00 E= 1.087701D+00
MO Center= 3.5D-01, -5.5D-02, -5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.441470 7 C s 8 -3.285410 2 C s
38 -3.298772 4 C s 88 2.966115 8 C pz
56 -2.607949 6 C px 58 1.439461 6 C pz
23 1.330438 3 C s 41 1.280075 4 C pz
9 -1.070473 2 C px 100 -1.065179 9 C s
Vector 142 Occ=0.000000D+00 E= 1.147190D+00
MO Center= -4.5D-01, 8.9D-02, 7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.143864 8 C pz 56 4.952208 6 C px
41 -4.560326 4 C pz 24 -4.107851 3 C px
9 -4.005456 2 C px 71 3.850735 7 C px
26 -2.545820 3 C pz 73 2.375989 7 C pz
11 2.208817 2 C pz 58 -1.571245 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.158102D+00
MO Center= -1.9D-01, -1.1D-01, 2.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.503446 3 C s 214 1.818504 19 N pz
55 -1.699136 6 C s 85 -1.687974 8 C s
166 1.684987 16 N s 121 1.658580 13 N s
73 1.327336 7 C pz 211 -1.271481 19 N s
9 1.257659 2 C px 41 -1.168282 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.164803D+00
MO Center= 2.4D-01, -9.8D-02, -4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.904029 7 C px 88 -2.845494 8 C pz
58 2.712809 6 C pz 121 -2.684991 13 N s
166 2.672522 16 N s 85 2.361597 8 C s
55 -2.347154 6 C s 9 1.862905 2 C px
56 -1.837481 6 C px 73 -1.803450 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184199D+00
MO Center= -1.1D+00, 9.2D-03, 1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.055145 3 C s 55 -0.762335 6 C s
219 -0.758740 19 N dyz 85 -0.733625 8 C s
70 0.706518 7 C s 211 -0.702944 19 N s
31 0.648793 3 C dyz 73 0.621029 7 C pz
214 0.605197 19 N pz 8 -0.577112 2 C s
Vector 146 Occ=0.000000D+00 E= 1.218062D+00
MO Center= 1.7D-01, 4.5D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.883127 3 C s 121 -2.057512 13 N s
166 -2.060723 16 N s 70 1.863355 7 C s
73 1.872362 7 C pz 38 -1.832953 4 C s
181 1.812747 17 O s 8 -1.801759 2 C s
136 1.808946 14 O s 151 1.613130 15 O s
Vector 147 Occ=0.000000D+00 E= 1.252069D+00
MO Center= -6.0D-01, 6.1D-02, 9.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.794125 3 C px 8 -4.159026 2 C s
38 4.158437 4 C s 26 2.963252 3 C pz
41 1.750667 4 C pz 212 -1.462449 19 N px
9 1.444222 2 C px 136 1.055319 14 O s
181 -1.050479 17 O s 11 -1.024707 2 C pz
Vector 148 Occ=0.000000D+00 E= 1.279113D+00
MO Center= -1.4D-01, 6.9D-03, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.946179 6 C s 85 -2.950919 8 C s
8 2.703179 2 C s 38 -2.706407 4 C s
39 -2.445749 4 C px 86 2.097637 8 C px
11 -1.888080 2 C pz 56 1.811989 6 C px
9 -1.707607 2 C px 121 -1.691407 13 N s
Vector 149 Occ=0.000000D+00 E= 1.287410D+00
MO Center= -1.0D+00, -2.7D-02, 1.7D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.818498 2 C s 38 -1.816735 4 C s
86 1.381396 8 C px 85 -1.227863 8 C s
55 1.220264 6 C s 24 -1.148214 3 C px
39 -1.125203 4 C px 58 1.097616 6 C pz
121 -0.975422 13 N s 166 0.970474 16 N s
Vector 150 Occ=0.000000D+00 E= 1.297652D+00
MO Center= 2.1D-01, -4.7D-03, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.219187 9 C s 211 -2.273648 19 N s
23 2.169988 3 C s 73 1.978023 7 C pz
26 1.828952 3 C pz 151 1.318134 15 O s
196 1.324494 18 O s 71 -1.232344 7 C px
214 1.190606 19 N pz 24 -1.112942 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319614D+00
MO Center= 2.8D-01, 5.3D-02, -4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.655621 19 N s 26 -2.394495 3 C pz
24 1.475666 3 C px 39 -1.456184 4 C px
11 1.240888 2 C pz 9 0.779495 2 C px
136 0.755011 14 O s 181 0.757726 17 O s
88 -0.680365 8 C pz 56 0.615263 6 C px
Vector 152 Occ=0.000000D+00 E= 1.327605D+00
MO Center= 6.4D-01, -5.5D-02, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.162844 7 C s 55 -1.534230 6 C s
85 -1.532821 8 C s 136 -1.440620 14 O s
181 -1.442366 17 O s 121 1.411145 13 N s
166 1.407984 16 N s 100 1.390241 9 C s
88 0.956881 8 C pz 23 -0.873137 3 C s
Vector 153 Occ=0.000000D+00 E= 1.330320D+00
MO Center= 4.9D-01, 7.7D-02, -7.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.214580 2 C s 38 -2.215108 4 C s
24 -1.212066 3 C px 55 1.199919 6 C s
85 -1.197612 8 C s 151 -1.031612 15 O s
196 1.032910 18 O s 121 0.932592 13 N s
166 -0.934292 16 N s 88 -0.916086 8 C pz
Vector 154 Occ=0.000000D+00 E= 1.340139D+00
MO Center= -7.0D-01, 3.2D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.606705 4 C dxy 86 0.574836 8 C px
28 -0.564322 3 C dxy 13 0.556347 2 C dxy
58 0.554400 6 C pz 136 -0.435187 14 O s
181 0.428488 17 O s 216 0.428136 19 N dxy
16 0.404032 2 C dyz 75 0.363171 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.377437D+00
MO Center= -1.6D-01, 4.7D-02, 2.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.809213 7 C s 26 -3.865425 3 C pz
211 3.749226 19 N s 56 -2.572627 6 C px
24 2.397072 3 C px 73 2.203285 7 C pz
88 1.937823 8 C pz 86 1.917764 8 C px
8 -1.745634 2 C s 38 -1.736948 4 C s
Vector 156 Occ=0.000000D+00 E= 1.382031D+00
MO Center= 1.4D-01, 2.9D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.537613 2 C s 38 -3.543068 4 C s
24 -2.836468 3 C px 136 2.093146 14 O s
181 -2.096136 17 O s 26 -1.762493 3 C pz
9 -1.437968 2 C px 121 -1.259434 13 N s
166 1.256555 16 N s 71 -1.245215 7 C px
Vector 157 Occ=0.000000D+00 E= 1.445271D+00
MO Center= 4.8D-01, -2.0D-01, -8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.657091 8 C px 58 2.992747 6 C pz
151 -2.749055 15 O s 196 2.756742 18 O s
56 2.201031 6 C px 122 2.076322 13 N px
169 2.072525 16 N pz 8 1.777544 2 C s
38 -1.754260 4 C s 39 -1.719925 4 C px
Vector 158 Occ=0.000000D+00 E= 1.446843D+00
MO Center= -6.7D-01, 1.8D-02, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.179763 3 C s 211 -3.092498 19 N s
241 2.906538 21 O s 226 2.888753 20 O s
100 -1.932959 9 C s 9 1.717013 2 C px
41 -1.626015 4 C pz 38 -1.467922 4 C s
8 -1.444366 2 C s 26 -1.348425 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.488610D+00
MO Center= 2.4D-01, 3.9D-02, -3.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.906050 8 C pz 58 2.727005 6 C pz
136 -2.689761 14 O s 181 2.690340 17 O s
8 2.643913 2 C s 38 -2.646492 4 C s
124 2.483629 13 N pz 167 2.240362 16 N px
56 -1.871703 6 C px 151 1.848567 15 O s
Vector 160 Occ=0.000000D+00 E= 1.513730D+00
MO Center= 6.4D-01, -1.5D-03, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.505672 9 C s 70 -3.306928 7 C s
73 3.125710 7 C pz 136 -2.476019 14 O s
181 -2.473688 17 O s 58 -2.437562 6 C pz
71 -1.941131 7 C px 86 1.906491 8 C px
167 -1.755418 16 N px 88 -1.624658 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.548489D+00
MO Center= 5.7D-01, -1.5D-01, -9.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.680057 7 C s 56 -3.587645 6 C px
88 2.946631 8 C pz 73 2.918412 7 C pz
151 -2.551515 15 O s 196 -2.554166 18 O s
86 2.133566 8 C px 100 2.109318 9 C s
55 -2.084293 6 C s 85 -2.084186 8 C s
Vector 162 Occ=0.000000D+00 E= 1.565611D+00
MO Center= -1.8D-01, -6.7D-02, 2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.670907 3 C s 211 -1.964849 19 N s
100 1.879353 9 C s 8 -1.493986 2 C s
38 -1.496095 4 C s 226 1.331155 20 O s
241 1.331054 21 O s 70 -1.167342 7 C s
73 1.090975 7 C pz 26 -0.857863 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.597947D+00
MO Center= -1.2D+00, 5.5D-02, 1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.949194 3 C px 212 -5.148698 19 N px
8 -5.009619 2 C s 38 4.929523 4 C s
226 4.692018 20 O s 241 -4.691528 21 O s
26 3.659839 3 C pz 214 -3.178768 19 N pz
9 2.259755 2 C px 41 2.159064 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603863D+00
MO Center= -9.2D-01, 7.0D-02, 1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.188758 4 C s 8 1.873016 2 C s
23 -1.630305 3 C s 55 -1.517680 6 C s
85 -1.500320 8 C s 196 1.182023 18 O s
58 -1.112072 6 C pz 151 1.105453 15 O s
39 1.062316 4 C px 181 -1.051466 17 O s
Vector 165 Occ=0.000000D+00 E= 1.607256D+00
MO Center= -1.4D-01, 6.1D-02, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.135450 2 C s 38 3.057521 4 C s
55 -2.804931 6 C s 85 -2.807574 8 C s
23 -2.686550 3 C s 58 -1.906871 6 C pz
39 1.868447 4 C px 11 -1.822495 2 C pz
86 1.624625 8 C px 151 1.457440 15 O s
Vector 166 Occ=0.000000D+00 E= 1.618279D+00
MO Center= 2.2D-02, -2.7D-02, -3.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.207824 4 C s 8 1.194135 2 C s
24 -1.057420 3 C px 26 -0.658712 3 C pz
212 0.646887 19 N px 71 -0.625919 7 C px
58 0.540274 6 C pz 226 -0.422590 20 O s
86 0.417144 8 C px 241 0.416798 21 O s
Vector 167 Occ=0.000000D+00 E= 1.625573D+00
MO Center= 1.1D-01, 3.3D-02, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.924938 6 C s 85 2.925344 8 C s
73 -2.528560 7 C pz 8 -2.291090 2 C s
38 -2.292925 4 C s 100 -2.097363 9 C s
23 1.988199 3 C s 211 1.897074 19 N s
86 -1.874286 8 C px 58 1.696772 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.651303D+00
MO Center= -3.4D-01, -4.9D-02, 5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.197271 3 C px 38 1.496477 4 C s
8 -1.472054 2 C s 26 1.360956 3 C pz
41 1.033430 4 C pz 121 -0.881757 13 N s
166 0.871032 16 N s 212 -0.800885 19 N px
9 0.774162 2 C px 11 -0.774749 2 C pz
Vector 169 Occ=0.000000D+00 E= 1.657196D+00
MO Center= 2.7D-01, -4.8D-02, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.757030 7 C pz 100 4.051832 9 C s
55 -3.105032 6 C s 85 -3.101530 8 C s
71 -2.962870 7 C px 86 2.953175 8 C px
58 -2.614939 6 C pz 8 1.890280 2 C s
38 1.867325 4 C s 23 -1.530099 3 C s
Vector 170 Occ=0.000000D+00 E= 1.665609D+00
MO Center= 1.9D-01, 4.4D-02, -3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.480033 6 C px 88 1.365025 8 C pz
71 1.354623 7 C px 136 1.106812 14 O s
181 -1.105364 17 O s 121 -0.932634 13 N s
166 0.928972 16 N s 169 0.874815 16 N pz
73 0.852186 7 C pz 151 -0.808744 15 O s
Vector 171 Occ=0.000000D+00 E= 1.688813D+00
MO Center= 3.2D-01, 3.3D-01, -4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.219854 6 C s 85 -4.218606 8 C s
8 3.842043 2 C s 38 3.836792 4 C s
70 3.633732 7 C s 23 -3.243704 3 C s
39 2.532820 4 C px 11 -2.360992 2 C pz
73 2.262164 7 C pz 86 2.127571 8 C px
Vector 172 Occ=0.000000D+00 E= 1.706186D+00
MO Center= -1.8D+00, 3.8D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.190240 21 O dyz 231 1.141813 20 O dxy
234 -0.374581 20 O dyz 88 0.292439 8 C pz
56 0.290734 6 C px 181 -0.215472 17 O s
121 -0.210257 13 N s 136 0.210548 14 O s
166 0.207730 16 N s 71 0.192514 7 C px
Vector 173 Occ=0.000000D+00 E= 1.722558D+00
MO Center= 5.9D-01, -1.1D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.669887 3 C px 41 1.218559 4 C pz
9 1.062678 2 C px 212 -1.050555 19 N px
26 1.041293 3 C pz 226 0.948482 20 O s
241 -0.943357 21 O s 88 -0.855858 8 C pz
58 0.699489 6 C pz 71 -0.677399 7 C px
Vector 174 Occ=0.000000D+00 E= 1.728137D+00
MO Center= 5.6D-01, -2.2D-01, -9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.946127 7 C s 56 -1.870180 6 C px
211 1.747563 19 N s 88 1.673911 8 C pz
73 1.185060 7 C pz 26 -0.962908 3 C pz
86 0.817985 8 C px 71 -0.735144 7 C px
8 -0.724662 2 C s 38 -0.716232 4 C s
Vector 175 Occ=0.000000D+00 E= 1.743317D+00
MO Center= 3.7D-01, 4.9D-02, -5.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.189570 7 C px 226 -0.969607 20 O s
241 0.968157 21 O s 136 0.930960 14 O s
181 -0.929863 17 O s 212 0.902054 19 N px
86 -0.894147 8 C px 58 -0.872155 6 C pz
85 -0.755197 8 C s 167 -0.755286 16 N px
Vector 176 Occ=0.000000D+00 E= 1.761160D+00
MO Center= 7.1D-01, -3.1D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.890190 9 C s 23 1.830666 3 C s
73 1.726608 7 C pz 70 -1.580292 7 C s
26 -1.426471 3 C pz 38 -1.362052 4 C s
8 -1.347534 2 C s 39 -1.189889 4 C px
71 -1.060499 7 C px 11 0.954306 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.766555D+00
MO Center= -4.4D-01, 1.3D-01, 7.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.692048 2 C s 38 -2.675408 4 C s
24 -1.611541 3 C px 58 1.471258 6 C pz
86 1.375445 8 C px 85 -1.255844 8 C s
55 1.245168 6 C s 39 -1.020873 4 C px
26 -0.986788 3 C pz 9 -0.773738 2 C px
Vector 178 Occ=0.000000D+00 E= 1.794326D+00
MO Center= 1.3D-03, 3.9D-02, 9.6D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.163850 2 C s 38 8.163351 4 C s
55 -8.030935 6 C s 85 -8.030975 8 C s
23 -7.377298 3 C s 39 5.676165 4 C px
26 5.590014 3 C pz 73 5.511065 7 C pz
11 -5.156034 2 C pz 70 5.146102 7 C s
Vector 179 Occ=0.000000D+00 E= 1.802808D+00
MO Center= 1.1D-01, 7.3D-02, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.557450 7 C px 55 1.136149 6 C s
85 -1.106196 8 C s 58 -1.036936 6 C pz
73 0.953620 7 C pz 86 -0.857431 8 C px
121 0.849469 13 N s 166 -0.841410 16 N s
226 0.649550 20 O s 241 -0.651249 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808202D+00
MO Center= -7.2D-01, -4.6D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.136040 4 C s 8 3.105790 2 C s
23 -2.774222 3 C s 85 -2.707907 8 C s
55 -2.686659 6 C s 70 2.163039 7 C s
39 2.010428 4 C px 11 -1.854269 2 C pz
26 1.812300 3 C pz 58 -1.792030 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834335D+00
MO Center= 6.0D-01, -1.8D-01, -9.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.855949 7 C px 88 3.615449 8 C pz
58 -3.423487 6 C pz 73 2.373915 7 C pz
56 2.329224 6 C px 8 -2.046728 2 C s
86 -2.039732 8 C px 38 2.026105 4 C s
121 1.560159 13 N s 166 -1.549856 16 N s
Vector 182 Occ=0.000000D+00 E= 1.838408D+00
MO Center= -8.7D-01, 4.5D-02, 1.4D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.886868 3 C s 211 -2.691681 19 N s
55 2.601401 6 C s 85 2.600819 8 C s
73 -2.327033 7 C pz 8 -2.295096 2 C s
38 -2.295236 4 C s 70 -2.221008 7 C s
86 -2.098745 8 C px 58 2.013653 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.841761D+00
MO Center= -5.4D-01, 1.4D-02, 8.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.247257 19 N s 8 -2.021784 2 C s
38 -2.017469 4 C s 70 -1.791167 7 C s
26 -1.755405 3 C pz 55 1.693700 6 C s
85 1.690885 8 C s 23 1.537564 3 C s
39 -1.486407 4 C px 11 1.323247 2 C pz
Vector 184 Occ=0.000000D+00 E= 1.855137D+00
MO Center= 4.5D-01, 7.6D-02, -7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.728598 7 C s 73 2.727373 7 C pz
86 2.642516 8 C px 121 -2.577210 13 N s
166 -2.577078 16 N s 58 -2.002652 6 C pz
56 -1.929176 6 C px 23 -1.705008 3 C s
71 -1.678243 7 C px 100 1.614642 9 C s
Vector 185 Occ=0.000000D+00 E= 1.859307D+00
MO Center= 6.2D-01, -2.1D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.571165 13 N s 166 -2.575671 16 N s
56 -1.696073 6 C px 86 -1.689128 8 C px
58 -1.051529 6 C pz 88 -1.047404 8 C pz
9 0.958565 2 C px 136 -0.879473 14 O s
181 0.880230 17 O s 71 -0.869451 7 C px
Vector 186 Occ=0.000000D+00 E= 1.895717D+00
MO Center= -9.1D-02, 2.9D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.179818 6 C px 88 1.081565 8 C pz
71 0.954880 7 C px 9 -0.717520 2 C px
169 0.611337 16 N pz 73 0.593382 7 C pz
41 -0.552985 4 C pz 55 0.548155 6 C s
85 -0.549946 8 C s 86 0.516466 8 C px
Vector 187 Occ=0.000000D+00 E= 1.902840D+00
MO Center= 4.0D-01, -1.2D-02, -6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.224329 7 C s 56 -1.458981 6 C px
211 1.339225 19 N s 86 1.152232 8 C px
88 1.050267 8 C pz 26 -1.005548 3 C pz
73 0.897001 7 C pz 122 0.776351 13 N px
169 -0.731212 16 N pz 100 0.697386 9 C s
Vector 188 Occ=0.000000D+00 E= 1.942948D+00
MO Center= 2.7D-01, 1.6D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.486092 7 C s 73 4.077962 7 C pz
56 -3.517455 6 C px 86 3.225554 8 C px
71 -2.535121 7 C px 100 2.510943 9 C s
88 2.355073 8 C pz 23 -2.215341 3 C s
169 -2.122353 16 N pz 55 -2.018691 6 C s
Vector 189 Occ=0.000000D+00 E= 1.959294D+00
MO Center= 5.3D-01, -1.4D-01, -8.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.015447 2 C s 38 -2.024974 4 C s
167 1.917727 16 N px 136 -1.805771 14 O s
181 1.809999 17 O s 124 1.594980 13 N pz
24 -1.413750 3 C px 86 1.417000 8 C px
58 1.385925 6 C pz 122 1.259268 13 N px
Vector 190 Occ=0.000000D+00 E= 1.965933D+00
MO Center= -2.3D-01, -1.5D-02, 3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.502744 7 C s 8 1.434138 2 C s
38 1.418346 4 C s 58 -1.366433 6 C pz
214 1.347376 19 N pz 167 -1.322703 16 N px
88 -1.181540 8 C pz 136 -1.118755 14 O s
181 -1.108521 17 O s 122 1.070954 13 N px
Vector 191 Occ=0.000000D+00 E= 1.983926D+00
MO Center= 6.0D-02, 3.5D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.839143 18 O s 151 1.826280 15 O s
169 -1.807364 16 N pz 212 -1.755246 19 N px
226 1.436652 20 O s 241 -1.443816 21 O s
122 -1.404751 13 N px 86 -1.153530 8 C px
58 -1.135990 6 C pz 123 1.125230 13 N py
Vector 192 Occ=0.000000D+00 E= 1.990435D+00
MO Center= -1.2D-01, -4.6D-02, 2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.149856 3 C s 124 -1.923731 13 N pz
136 1.916324 14 O s 181 1.909085 17 O s
167 1.816893 16 N px 8 -1.676277 2 C s
38 -1.682619 4 C s 168 -1.518878 16 N py
123 -1.415150 13 N py 151 -1.373025 15 O s
Vector 193 Occ=0.000000D+00 E= 2.021911D+00
MO Center= 1.8D-01, 1.9D-02, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.059742 19 N px 226 -0.853757 20 O s
241 0.855294 21 O s 55 0.797247 6 C s
85 -0.794943 8 C s 90 0.793096 8 C dxy
63 0.770135 6 C dyz 8 0.743805 2 C s
38 -0.747349 4 C s 214 0.652532 19 N pz
Vector 194 Occ=0.000000D+00 E= 2.033984D+00
MO Center= -9.0D-01, 2.5D-02, 1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.761128 19 N px 24 4.658666 3 C px
8 -3.743553 2 C s 38 3.738991 4 C s
226 3.650642 20 O s 241 -3.651210 21 O s
214 -2.944304 19 N pz 26 2.882194 3 C pz
9 2.236970 2 C px 41 1.925722 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051824D+00
MO Center= 9.0D-02, -3.5D-02, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.112201 6 C pz 38 2.049850 4 C s
8 2.037837 2 C s 55 -2.031989 6 C s
73 2.037147 7 C pz 85 -2.026350 8 C s
100 1.978560 9 C s 86 1.832407 8 C px
23 -1.315795 3 C s 71 -1.262971 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066027D+00
MO Center= -6.3D-01, 1.8D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.944803 3 C pz 31 0.805086 3 C dyz
214 0.798767 19 N pz 70 0.768802 7 C s
246 0.635900 21 O dxy 211 -0.607088 19 N s
88 0.578443 8 C pz 24 -0.561488 3 C px
234 -0.548779 20 O dyz 85 0.540678 8 C s
Vector 197 Occ=0.000000D+00 E= 2.082240D+00
MO Center= 3.5D-01, -6.8D-03, -5.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496351 2 C s 38 -2.504281 4 C s
71 -1.974378 7 C px 212 1.921893 19 N px
56 -1.852424 6 C px 88 -1.804443 8 C pz
24 -1.710362 3 C px 226 -1.366668 20 O s
241 1.367412 21 O s 73 -1.238967 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.103459D+00
MO Center= 2.8D-01, -2.4D-02, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.357382 7 C pz 70 2.935038 7 C s
100 2.493417 9 C s 86 2.287854 8 C px
55 -2.268722 6 C s 85 -2.261034 8 C s
71 -2.083867 7 C px 121 -1.990072 13 N s
166 -1.988615 16 N s 56 -1.829905 6 C px
Vector 199 Occ=0.000000D+00 E= 2.124904D+00
MO Center= 2.3D-01, -1.0D-02, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.843810 7 C s 85 -0.676233 8 C s
55 -0.668995 6 C s 38 0.573856 4 C s
8 0.553257 2 C s 16 -0.550912 2 C dyz
63 -0.545872 6 C dyz 43 0.516308 4 C dxy
107 -0.516417 9 C dyy 90 0.500377 8 C dxy
Vector 200 Occ=0.000000D+00 E= 2.145413D+00
MO Center= 1.1D-01, 6.1D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.558595 7 C px 88 2.073637 8 C pz
55 1.806315 6 C s 85 -1.814242 8 C s
8 -1.654088 2 C s 38 1.660422 4 C s
56 1.645659 6 C px 73 1.589454 7 C pz
58 -1.339836 6 C pz 28 0.860077 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.175031D+00
MO Center= 5.4D-01, -2.2D-02, -8.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.371534 7 C s 55 -1.910157 6 C s
85 -1.910302 8 C s 73 1.639470 7 C pz
56 -1.175834 6 C px 100 1.145892 9 C s
23 -1.028312 3 C s 71 -1.016963 7 C px
88 0.923179 8 C pz 86 0.797854 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231733D+00
MO Center= 7.6D-01, -5.8D-03, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.889184 19 N s 108 0.802294 9 C dyz
78 0.669001 7 C dyz 70 -0.640724 7 C s
100 0.590136 9 C s 26 -0.557883 3 C pz
169 0.460844 16 N pz 73 0.450454 7 C pz
93 0.441070 8 C dyz 105 -0.434987 9 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234678D+00
MO Center= 1.9D-01, 4.1D-02, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.323986 13 N s 166 -2.323466 16 N s
56 -2.075716 6 C px 86 -1.937402 8 C px
88 -1.351897 8 C pz 71 -1.204490 7 C px
58 -1.129558 6 C pz 9 0.771069 2 C px
55 -0.764964 6 C s 85 0.766417 8 C s
Vector 204 Occ=0.000000D+00 E= 2.273598D+00
MO Center= 7.2D-01, 6.0D-02, -1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.731349 7 C px 88 3.493518 8 C pz
8 -3.361831 2 C s 38 3.341749 4 C s
58 -2.780026 6 C pz 56 2.512057 6 C px
73 2.303483 7 C pz 55 2.274290 6 C s
85 -2.260041 8 C s 121 1.661968 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299405D+00
MO Center= -5.0D-01, 1.7D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.307461 2 C s 38 5.320797 4 C s
211 -4.323062 19 N s 26 4.207247 3 C pz
55 -3.202712 6 C s 85 -3.210256 8 C s
39 3.149968 4 C px 11 -3.092824 2 C pz
23 -2.722230 3 C s 24 -2.599011 3 C px
Vector 206 Occ=0.000000D+00 E= 2.326246D+00
MO Center= 4.8D-01, -6.2D-02, -8.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.667277 6 C px 71 1.497979 7 C px
88 1.314174 8 C pz 166 1.188507 16 N s
121 -1.182544 13 N s 86 1.090260 8 C px
9 -1.082229 2 C px 41 -1.019564 4 C pz
73 0.925492 7 C pz 24 -0.865951 3 C px
Vector 207 Occ=0.000000D+00 E= 2.333415D+00
MO Center= 1.1D-01, 6.6D-02, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.745709 7 C s 26 1.639696 3 C pz
211 -1.645776 19 N s 23 -1.351819 3 C s
9 -1.121368 2 C px 24 -1.021356 3 C px
39 0.952883 4 C px 8 0.868915 2 C s
38 0.864576 4 C s 41 0.766043 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.374454D+00
MO Center= -1.3D+00, 2.4D-02, 2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.141776 19 N dyz 70 -0.991450 7 C s
246 -0.819943 21 O dxy 31 0.757868 3 C dyz
231 0.760506 20 O dxy 216 -0.715563 19 N dxy
234 0.531904 20 O dyz 56 0.488166 6 C px
28 -0.471848 3 C dxy 88 -0.448801 8 C pz
Vector 209 Occ=0.000000D+00 E= 2.404746D+00
MO Center= 5.0D-01, 1.3D-02, -8.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.812804 13 N s 166 2.808549 16 N s
211 -2.411202 19 N s 26 2.197236 3 C pz
70 -2.189734 7 C s 86 -2.062076 8 C px
55 -1.578153 6 C s 85 -1.578334 8 C s
56 1.567621 6 C px 122 -1.551915 13 N px
Vector 210 Occ=0.000000D+00 E= 2.416097D+00
MO Center= -3.2D-01, 3.9D-02, 5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.073782 2 C s 38 -2.061989 4 C s
24 -1.983514 3 C px 121 1.662447 13 N s
166 -1.666546 16 N s 86 -1.341830 8 C px
26 -1.226990 3 C pz 122 -1.200397 13 N px
56 -1.146425 6 C px 169 -1.109035 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.469829D+00
MO Center= -3.1D-01, 2.5D-02, 5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.143419 3 C px 121 -1.123802 13 N s
166 1.123819 16 N s 86 1.024738 8 C px
58 0.979871 6 C pz 41 0.969407 4 C pz
11 -0.748931 2 C pz 26 0.712884 3 C pz
9 0.707417 2 C px 55 0.651603 6 C s
Vector 212 Occ=0.000000D+00 E= 2.504875D+00
MO Center= 1.4D-01, 1.3D-02, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.828910 8 C s 55 -2.775921 6 C s
38 2.606422 4 C s 8 -2.542916 2 C s
56 1.249049 6 C px 121 -1.222760 13 N s
166 1.221324 16 N s 169 1.151814 16 N pz
122 1.132710 13 N px 88 1.114442 8 C pz
Vector 213 Occ=0.000000D+00 E= 2.506520D+00
MO Center= 2.7D-01, 3.2D-02, -4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.434731 7 C s 56 -2.076700 6 C px
88 2.076175 8 C pz 73 1.560717 7 C pz
8 -1.333972 2 C s 55 -1.290588 6 C s
38 -1.223355 4 C s 85 -1.168269 8 C s
71 -0.964781 7 C px 124 -0.848834 13 N pz
Vector 214 Occ=0.000000D+00 E= 2.523934D+00
MO Center= 5.4D-01, -9.2D-02, -8.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.580587 7 C s 56 -1.460129 6 C px
55 -1.418129 6 C s 85 -1.414619 8 C s
86 1.342075 8 C px 73 1.298533 7 C pz
88 0.968416 8 C pz 71 -0.807389 7 C px
23 -0.785048 3 C s 58 -0.763344 6 C pz
Vector 215 Occ=0.000000D+00 E= 2.545233D+00
MO Center= 5.5D-01, -6.7D-02, -9.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.222383 6 C pz 71 -0.951942 7 C px
86 0.941877 8 C px 55 -0.855797 6 C s
85 0.856993 8 C s 88 -0.847318 8 C pz
121 -0.818574 13 N s 166 0.819130 16 N s
122 0.809070 13 N px 167 0.810191 16 N px
Vector 216 Occ=0.000000D+00 E= 2.548888D+00
MO Center= 2.9D-01, 2.5D-02, -4.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.214101 3 C px 9 1.650236 2 C px
41 1.614696 4 C pz 8 -1.579276 2 C s
38 1.579148 4 C s 26 1.369433 3 C pz
56 -1.235165 6 C px 88 -0.992301 8 C pz
71 -0.904939 7 C px 212 -0.894985 19 N px
Vector 217 Occ=0.000000D+00 E= 2.579871D+00
MO Center= -1.3D+00, 2.8D-02, 2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.342934 19 N dxy 246 1.039815 21 O dxy
234 0.971885 20 O dyz 219 0.831322 19 N dyz
8 -0.666105 2 C s 38 0.635446 4 C s
28 -0.613513 3 C dxy 46 -0.537671 4 C dyz
13 -0.499204 2 C dxy 55 -0.488554 6 C s
Vector 218 Occ=0.000000D+00 E= 2.591231D+00
MO Center= -6.3D-01, 1.6D-02, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.859196 3 C s 214 2.044740 19 N pz
26 1.368825 3 C pz 41 -1.322115 4 C pz
211 -1.328024 19 N s 212 -1.264318 19 N px
9 1.165718 2 C px 56 1.106050 6 C px
100 -1.003321 9 C s 226 -0.963318 20 O s
Vector 219 Occ=0.000000D+00 E= 2.619493D+00
MO Center= 1.0D-01, -5.0D-02, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.886734 7 C s 23 3.475809 3 C s
8 -2.712648 2 C s 38 -2.719420 4 C s
56 -2.169265 6 C px 88 2.036134 8 C pz
73 1.954414 7 C pz 26 -1.628692 3 C pz
55 -1.608483 6 C s 85 -1.613723 8 C s
Vector 220 Occ=0.000000D+00 E= 2.686522D+00
MO Center= 7.0D-02, 1.5D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.698568 2 C s 38 -5.693329 4 C s
24 -3.411409 3 C px 55 2.896576 6 C s
85 -2.899302 8 C s 58 2.194396 6 C pz
26 -2.108577 3 C pz 86 2.061514 8 C px
39 -2.039395 4 C px 9 -1.669203 2 C px
Vector 221 Occ=0.000000D+00 E= 2.713375D+00
MO Center= 1.8D-01, 2.4D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.954569 6 C s 85 3.953038 8 C s
70 -3.510879 7 C s 23 3.277651 3 C s
8 -2.947369 2 C s 38 -2.949273 4 C s
121 2.415082 13 N s 166 2.411224 16 N s
39 -2.027643 4 C px 73 -1.877864 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.738631D+00
MO Center= 7.7D-01, -3.5D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.283905 13 N s 166 -3.288051 16 N s
151 -2.526763 15 O s 196 2.527816 18 O s
8 -1.938483 2 C s 38 1.937491 4 C s
24 1.327231 3 C px 136 -1.117543 14 O s
181 1.121738 17 O s 199 1.011313 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.751114D+00
MO Center= -2.1D-01, 2.4D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.661924 6 C s 85 3.663526 8 C s
211 3.362065 19 N s 8 -3.086367 2 C s
38 -3.084760 4 C s 70 -2.670476 7 C s
23 2.376893 3 C s 121 -2.084099 13 N s
166 -2.081284 16 N s 39 -1.987073 4 C px
Vector 224 Occ=0.000000D+00 E= 2.764635D+00
MO Center= 7.1D-01, -3.0D-01, -1.2D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.590222 15 O s 196 2.588780 18 O s
8 -2.031624 2 C s 38 -2.028009 4 C s
124 1.509110 13 N pz 168 1.490731 16 N py
136 -1.482776 14 O s 181 -1.479526 17 O s
123 1.447834 13 N py 199 1.202078 18 O pz
Vector 225 Occ=0.000000D+00 E= 2.774715D+00
MO Center= -1.6D+00, 1.4D-02, 2.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.520695 19 N px 226 -3.491520 20 O s
241 3.486471 21 O s 214 2.177708 19 N pz
242 1.881296 21 O px 229 1.744203 20 O pz
24 -1.276380 3 C px 232 -1.023619 20 O dxz
245 0.999157 21 O dxx 222 0.911809 20 O s
Vector 226 Occ=0.000000D+00 E= 2.784821D+00
MO Center= 3.0D-01, 1.6D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.400527 4 C s 8 2.386261 2 C s
136 2.346103 14 O s 181 -2.345012 17 O s
151 -1.599367 15 O s 196 1.603992 18 O s
124 -1.511422 13 N pz 212 1.484075 19 N px
168 1.472383 16 N py 123 -1.415144 13 N py
Vector 227 Occ=0.000000D+00 E= 2.809081D+00
MO Center= -6.8D-01, 2.0D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.688079 3 C s 70 -5.400461 7 C s
55 4.859577 6 C s 85 4.859344 8 C s
211 -4.708255 19 N s 8 -4.114417 2 C s
38 -4.114440 4 C s 73 -2.537976 7 C pz
86 -2.293553 8 C px 39 -2.133095 4 C px
Vector 228 Occ=0.000000D+00 E= 2.872253D+00
MO Center= 2.0D-01, 5.6D-02, -3.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.327086 3 C s 8 -2.763699 2 C s
38 -2.760950 4 C s 55 1.715954 6 C s
85 1.715886 8 C s 211 -1.566139 19 N s
58 1.360816 6 C pz 39 -1.315847 4 C px
11 1.199716 2 C pz 86 -1.137450 8 C px
Vector 229 Occ=0.000000D+00 E= 2.892347D+00
MO Center= 3.0D-01, -7.6D-02, -5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.370186 2 C s 38 -1.369271 4 C s
129 0.844294 13 N dyz 24 -0.828939 3 C px
172 0.827723 16 N dxz 171 0.797279 16 N dxy
88 -0.762722 8 C pz 212 0.756803 19 N px
125 -0.681399 13 N dxx 56 -0.672328 6 C px
Vector 230 Occ=0.000000D+00 E= 2.899796D+00
MO Center= -7.5D-01, 9.6D-03, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.420068 6 C s 85 6.419420 8 C s
70 -5.770159 7 C s 8 -5.529642 2 C s
38 -5.530901 4 C s 23 4.921623 3 C s
39 -3.565735 4 C px 73 -3.348094 7 C pz
11 3.267279 2 C pz 86 -3.057459 8 C px
Vector 231 Occ=0.000000D+00 E= 2.991463D+00
MO Center= -1.6D-01, 6.4D-02, 2.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.652995 2 C s 38 -1.656235 4 C s
71 -1.360409 7 C px 88 -1.362532 8 C pz
56 -1.024791 6 C px 58 0.996248 6 C pz
73 -0.843499 7 C pz 172 -0.765238 16 N dxz
91 0.743689 8 C dxz 24 -0.716763 3 C px
Vector 232 Occ=0.000000D+00 E= 3.000644D+00
MO Center= -2.5D-01, -4.7D-02, 4.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.235392 3 C s 70 -3.229037 7 C s
55 1.609997 6 C s 85 1.609407 8 C s
56 1.326338 6 C px 73 -1.249647 7 C pz
8 -1.232061 2 C s 38 -1.232614 4 C s
211 -1.184547 19 N s 217 -1.136078 19 N dxz
Vector 233 Occ=0.000000D+00 E= 3.068602D+00
MO Center= -2.5D-01, 3.9D-03, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.331901 3 C px 41 1.302679 4 C pz
9 1.226968 2 C px 88 -1.224286 8 C pz
56 -1.129963 6 C px 71 -1.103955 7 C px
91 1.068447 8 C dxz 44 1.061647 4 C dxz
26 0.823489 3 C pz 73 -0.683133 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.268659D+00
MO Center= -1.3D-01, 1.3D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.895428 2 C s 38 2.895383 4 C s
23 -2.720891 3 C s 55 -2.699771 6 C s
85 -2.699504 8 C s 70 2.084759 7 C s
73 1.676666 7 C pz 39 1.646981 4 C px
86 1.627399 8 C px 58 -1.491118 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.554535D+00
MO Center= -5.1D-01, 1.3D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.828306 20 O s 241 2.823864 21 O s
136 2.670848 14 O s 181 2.661120 17 O s
55 -1.479648 6 C s 85 -1.482372 8 C s
151 1.470661 15 O s 196 1.463043 18 O s
211 -1.293263 19 N s 214 -1.277598 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.592874D+00
MO Center= 6.8D-01, -4.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -3.071619 17 O s 136 3.055658 14 O s
151 2.960301 15 O s 196 -2.969891 18 O s
121 -1.552887 13 N s 166 1.558311 16 N s
122 -1.545559 13 N px 169 -1.285103 16 N pz
58 -1.134171 6 C pz 86 -1.091168 8 C px
Vector 237 Occ=0.000000D+00 E= 3.629804D+00
MO Center= -2.9D-01, 4.9D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.968043 20 O s 241 2.974504 21 O s
136 -2.398918 14 O s 181 -2.393509 17 O s
211 -2.036504 19 N s 151 -1.972366 15 O s
196 -1.959499 18 O s 121 1.724355 13 N s
166 1.719250 16 N s 214 -1.086593 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.710660D+00
MO Center= 6.7D-01, -4.5D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.239224 17 O s 136 4.202111 14 O s
196 4.179979 18 O s 151 -4.135288 15 O s
124 -2.229450 13 N pz 168 1.880930 16 N py
167 -1.845249 16 N px 123 -1.774306 13 N py
169 1.160165 16 N pz 182 -1.119646 17 O px
Vector 239 Occ=0.000000D+00 E= 3.718498D+00
MO Center= 6.3D-01, -2.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.942952 15 O s 196 3.889144 18 O s
136 -3.487052 14 O s 181 -3.428801 17 O s
124 2.044735 13 N pz 167 -1.748382 16 N px
168 1.637685 16 N py 123 1.565951 13 N py
211 -1.495801 19 N s 241 1.297357 21 O s
Vector 240 Occ=0.000000D+00 E= 3.730027D+00
MO Center= -3.2D-01, 1.8D-02, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.767576 19 N s 226 -1.916576 20 O s
241 -1.913407 21 O s 196 1.891428 18 O s
151 1.875377 15 O s 121 1.656121 13 N s
166 1.658785 16 N s 181 -1.571127 17 O s
136 -1.547457 14 O s 8 -1.446156 2 C s
Vector 241 Occ=0.000000D+00 E= 3.798716D+00
MO Center= -3.5D-02, -3.3D-03, 5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.684354 20 O s 241 -3.683611 21 O s
121 2.809936 13 N s 166 -2.807951 16 N s
212 -2.630359 19 N px 86 -2.273944 8 C px
24 1.892779 3 C px 56 -1.831697 6 C px
8 -1.637367 2 C s 38 1.636691 4 C s
Vector 242 Occ=0.000000D+00 E= 3.849786D+00
MO Center= -7.6D-01, -2.2D-03, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.727475 19 N s 26 -2.963821 3 C pz
86 1.994469 8 C px 121 -1.963943 13 N s
166 -1.959980 16 N s 214 -1.955810 19 N pz
24 1.836455 3 C px 73 1.665223 7 C pz
70 1.615375 7 C s 215 -1.594489 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.880732D+00
MO Center= -1.2D+00, 3.2D-02, 2.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.691077 20 O s 241 -6.691803 21 O s
212 -4.914274 19 N px 24 3.674406 3 C px
214 -3.038157 19 N pz 26 2.275893 3 C pz
242 -2.223866 21 O px 229 -2.103677 20 O pz
41 1.979024 4 C pz 9 1.757931 2 C px
Vector 244 Occ=0.000000D+00 E= 3.957890D+00
MO Center= -5.3D-02, 1.7D-02, 8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.333394 7 C s 4 1.321381 2 C s
34 1.321344 4 C s 19 1.137115 3 C s
51 1.134626 6 C s 81 1.134688 8 C s
77 -0.829966 7 C dyy 15 -0.789232 2 C dyy
45 -0.789216 4 C dyy 74 -0.792595 7 C dxx
Vector 245 Occ=0.000000D+00 E= 4.009075D+00
MO Center= -2.1D-01, 9.2D-03, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.747005 2 C s 34 -1.747502 4 C s
12 -1.151153 2 C dxx 47 1.118395 4 C dzz
51 -1.117897 6 C s 81 1.118021 8 C s
42 1.101350 4 C dxx 151 1.092223 15 O s
196 -1.092573 18 O s 15 -1.081141 2 C dyy
Vector 246 Occ=0.000000D+00 E= 4.016757D+00
MO Center= 1.7D-01, 1.0D-02, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.807319 7 C s 19 -1.399370 3 C s
74 -1.134443 7 C dxx 79 -1.125180 7 C dzz
77 -1.091961 7 C dyy 151 -1.066165 15 O s
196 -1.065839 18 O s 4 -0.956063 2 C s
34 -0.955194 4 C s 8 -0.946198 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170667D+00
MO Center= 9.8D-01, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.102704 9 C s 96 2.189996 9 C s
109 -1.596473 9 C dzz 104 -1.556388 9 C dxx
107 -1.560730 9 C dyy 73 1.425282 7 C pz
26 -1.264417 3 C pz 56 -1.245651 6 C px
70 1.155893 7 C s 86 1.152654 8 C px
Vector 248 Occ=0.000000D+00 E= 4.255153D+00
MO Center= 7.3D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.865178 2 C s 38 -1.864985 4 C s
51 1.665600 6 C s 81 -1.665412 8 C s
55 1.351893 6 C s 85 -1.351772 8 C s
64 -1.303463 6 C dzz 94 1.307765 8 C dzz
59 -1.266671 6 C dxx 89 1.260279 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.306322D+00
MO Center= -3.8D-02, 2.4D-02, 6.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.970898 3 C s 19 1.718811 3 C s
8 -1.661420 2 C s 38 -1.662114 4 C s
70 1.641695 7 C s 66 1.436473 7 C s
27 -1.392125 3 C dxx 32 -1.354762 3 C dzz
100 -1.222425 9 C s 26 -1.216326 3 C pz
Vector 250 Occ=0.000000D+00 E= 4.600078D+00
MO Center= 1.1D-02, 1.4D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.158157 2 C s 38 3.158221 4 C s
70 3.150515 7 C s 23 -3.133395 3 C s
55 -3.120408 6 C s 85 -3.120257 8 C s
39 1.422925 4 C px 26 1.303031 3 C pz
11 -1.248604 2 C pz 86 1.142319 8 C px
center of mass
--------------
x = -0.03055583 y = 0.00046231 z = 0.04944137
moments of inertia (a.u.)
------------------
3477.237120582784 194.709107542870 96.200345001361
194.709107542870 6584.229812930172 -64.827108349201
96.200345001361 -64.827108349201 3365.987219817358
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 0.312593 0.239078 0.239078 -0.165563
1 0 1 0 0.026413 -0.145618 -0.145618 0.317649
1 0 0 1 -0.503511 -0.399038 -0.399038 0.294565
2 2 0 0 -77.075726 -863.331324 -863.331324 1649.586923
2 1 1 0 1.824125 49.749195 49.749195 -97.674264
2 1 0 1 -2.162841 32.363606 32.363606 -66.890052
2 0 2 0 -65.257806 -66.427720 -66.427720 67.597633
2 0 1 1 -1.852365 -16.703771 -16.703771 31.555177
2 0 0 2 -75.162612 -899.535262 -899.535262 1723.907912
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.056783 -0.068236 4.450276 0.000447 -0.000157 0.000768
2 C 1.075435 -0.039765 2.633517 0.000148 -0.000352 0.000108
3 C -1.555943 0.052200 2.519138 -0.000337 0.000371 0.000564
4 C -2.832413 0.157236 0.215853 -0.000192 -0.000342 -0.000092
5 H -4.892661 0.281850 0.150851 -0.000886 -0.000106 -0.000063
6 C -1.400563 0.105711 -2.002907 0.000032 0.000046 -0.000419
7 C 1.273542 -0.006274 -2.059117 0.000073 -0.000031 -0.000143
8 C 2.418128 -0.086808 0.359627 0.000366 0.000030 -0.000190
9 C 2.775435 0.102597 -4.478114 0.000040 0.000162 -0.000064
10 H 3.128209 -1.820583 -5.203465 0.000089 -0.000487 -0.000180
11 H 1.745910 1.143151 -5.953563 -0.000264 0.000590 -0.000386
12 H 4.625287 0.999357 -4.172276 0.000499 0.000551 0.000084
13 N 5.210445 -0.251758 0.611953 0.000079 -0.000064 -0.000015
14 O 6.190014 0.985606 2.337074 0.000276 0.000136 -0.000900
15 O 6.338554 -1.654990 -0.883570 0.000099 -0.000206 0.000928
16 N -2.876870 0.156194 -4.391583 -0.000055 -0.000024 -0.000069
17 O -4.761890 1.538612 -4.439200 0.000707 0.000107 -0.000642
18 O -2.144034 -1.227483 -6.131330 -0.000866 -0.000168 0.000309
19 N -3.030702 0.065976 4.904094 0.000074 -0.000057 -0.000166
20 O -1.821378 -0.022288 6.904545 -0.000710 0.000021 -0.000053
21 O -5.360133 0.165523 4.715421 0.000382 -0.000018 0.000621
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 13.19 |
----------------------------------------
| WALL | 0.03 | 13.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -884.15684229 -2.4D-04 0.00106 0.00037 0.00994 0.02470 653.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09278 0.00089
2 Stretch 2 3 1.39463 0.00106
3 Stretch 2 8 1.39763 0.00099
4 Stretch 3 4 1.39461 0.00105
5 Stretch 3 19 1.48388 0.00048
6 Stretch 4 5 1.09277 0.00088
7 Stretch 4 6 1.39764 0.00100
8 Stretch 6 7 1.41663 0.00078
9 Stretch 6 16 1.48621 0.00045
10 Stretch 7 8 1.41666 0.00081
11 Stretch 7 9 1.50784 0.00069
12 Stretch 8 13 1.48622 0.00046
13 Stretch 9 10 1.10359 0.00053
14 Stretch 9 11 1.09983 0.00070
15 Stretch 9 12 1.09983 0.00069
16 Stretch 13 14 1.23726 -0.00048
17 Stretch 13 15 1.23858 -0.00042
18 Stretch 16 17 1.23726 -0.00049
19 Stretch 16 18 1.23858 -0.00040
20 Stretch 19 20 1.23787 -0.00041
21 Stretch 19 21 1.23784 -0.00043
22 Bend 1 2 3 120.87326 0.00004
23 Bend 1 2 8 121.03739 0.00001
24 Bend 2 3 4 121.52819 -0.00011
25 Bend 2 3 19 119.23334 0.00005
26 Bend 2 8 7 124.05389 0.00004
27 Bend 2 8 13 115.41275 -0.00000
28 Bend 3 2 8 118.08909 -0.00005
29 Bend 3 4 5 120.87325 0.00004
30 Bend 3 4 6 118.08855 -0.00005
31 Bend 3 19 20 117.08184 0.00024
32 Bend 3 19 21 117.08692 0.00025
33 Bend 4 3 19 119.23527 0.00006
34 Bend 4 6 7 124.05508 0.00005
35 Bend 4 6 16 115.41455 0.00000
36 Bend 5 4 6 121.03796 0.00001
37 Bend 6 7 8 114.16497 0.00012
38 Bend 6 7 9 122.87039 -0.00008
39 Bend 6 16 17 116.85553 0.00020
40 Bend 6 16 18 117.19193 0.00016
41 Bend 7 6 16 120.52872 -0.00005
42 Bend 7 8 13 120.53167 -0.00004
43 Bend 7 9 10 110.43840 0.00006
44 Bend 7 9 11 111.14371 -0.00006
45 Bend 7 9 12 111.14290 -0.00005
46 Bend 8 7 9 122.87537 -0.00005
47 Bend 8 13 14 116.85582 0.00019
48 Bend 8 13 15 117.19380 0.00017
49 Bend 10 9 11 107.37208 0.00006
50 Bend 10 9 12 107.36852 0.00006
51 Bend 11 9 12 109.22816 -0.00007
52 Bend 14 13 15 125.92975 -0.00036
53 Bend 17 16 18 125.93200 -0.00036
54 Bend 20 19 21 125.83124 -0.00048
55 Torsion 1 2 3 4 178.27137 0.00008
56 Torsion 1 2 3 19 -1.07198 0.00001
57 Torsion 1 2 8 7 -178.76484 -0.00001
58 Torsion 1 2 8 13 1.70648 -0.00003
59 Torsion 2 3 4 5 -178.27932 -0.00008
60 Torsion 2 3 4 6 1.54297 -0.00005
61 Torsion 2 3 19 20 -0.43880 0.00003
62 Torsion 2 3 19 21 179.53847 0.00002
63 Torsion 2 8 7 6 -0.54369 -0.00007
64 Torsion 2 8 7 9 176.10803 -0.00024
65 Torsion 2 8 13 14 -39.07966 -0.00038
66 Torsion 2 8 13 15 139.36717 -0.00040
67 Torsion 3 2 8 7 1.04950 0.00002
68 Torsion 3 2 8 13 -178.47918 0.00000
69 Torsion 3 4 6 7 -1.04885 -0.00001
70 Torsion 3 4 6 16 178.48469 0.00000
71 Torsion 4 3 2 8 -1.54329 0.00004
72 Torsion 4 3 19 20 -179.79738 -0.00003
73 Torsion 4 3 19 21 0.17989 -0.00004
74 Torsion 4 6 7 8 0.54335 0.00007
75 Torsion 4 6 7 9 -176.10855 0.00023
76 Torsion 4 6 16 17 39.09694 0.00038
77 Torsion 4 6 16 18 -139.35360 0.00039
78 Torsion 5 4 3 19 1.06402 -0.00002
79 Torsion 5 4 6 7 178.77313 0.00002
80 Torsion 5 4 6 16 -1.69333 0.00003
81 Torsion 6 4 3 19 -179.11370 0.00002
82 Torsion 6 7 8 13 178.96207 -0.00005
83 Torsion 6 7 9 10 -91.84408 -0.00009
84 Torsion 6 7 9 11 27.21806 -0.00000
85 Torsion 6 7 9 12 149.09875 -0.00017
86 Torsion 7 6 16 17 -141.35172 0.00039
87 Torsion 7 6 16 18 40.19774 0.00041
88 Torsion 7 8 13 14 141.37369 -0.00039
89 Torsion 7 8 13 15 -40.17948 -0.00041
90 Torsion 8 2 3 19 179.11336 -0.00002
91 Torsion 8 7 6 16 -178.96752 0.00005
92 Torsion 8 7 9 10 91.79349 0.00009
93 Torsion 8 7 9 11 -149.14438 0.00017
94 Torsion 8 7 9 12 -27.26368 0.00000
95 Torsion 9 7 6 16 4.38057 0.00022
96 Torsion 9 7 8 13 -4.38622 -0.00022
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 654.9
Time prior to 1st pass: 655.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1567326086 -1.98D+03 1.58D-04 6.03D-04 663.6
d= 0,ls=0.0,diis 2 -884.1568883785 -1.56D-04 2.71D-05 2.10D-05 672.3
d= 0,ls=0.0,diis 3 -884.1568863943 1.98D-06 3.04D-05 4.18D-05 681.0
d= 0,ls=0.0,diis 4 -884.1568848955 1.50D-06 1.79D-05 5.64D-05 689.7
d= 0,ls=0.0,diis 5 -884.1568906806 -5.79D-06 2.86D-06 1.17D-06 699.6
d= 0,ls=0.0,diis 6 -884.1568907949 -1.14D-07 1.04D-06 6.22D-08 708.3
Total DFT energy = -884.156890794919
One electron energy = -3375.266514897960
Coulomb energy = 1509.916730613366
Exchange-Corr. energy = -110.753752726872
Nuclear repulsion energy = 1091.946646216548
Numeric. integr. density = 116.000018026470
Total iterative time = 53.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883599D+01
MO Center= -1.1D+00, -6.4D-01, -3.2D+00, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992306 18 O s 192 0.026914 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883598D+01
MO Center= 3.4D+00, -8.7D-01, -4.7D-01, r^2= 2.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992307 15 O s 147 0.026915 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883532D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992455 14 O s 132 0.026946 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883531D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 2.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992455 17 O s 177 0.026946 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883118D+01
MO Center= -2.8D+00, 8.6D-02, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992474 21 O s 237 0.026813 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883116D+01
MO Center= -9.6D-01, -1.3D-02, 3.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992474 20 O s 222 0.026815 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425769D+01
MO Center= 2.8D+00, -1.3D-01, 3.2D-01, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992059 13 N s 117 0.036251 13 N s
161 -0.028583 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425769D+01
MO Center= -1.5D+00, 8.5D-02, -2.3D+00, r^2= 4.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992059 16 N s 162 0.036250 16 N s
116 0.028576 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425525D+01
MO Center= -1.6D+00, 3.4D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036291 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001023D+01
MO Center= -3.1D-01, 3.6D-02, -7.9D-01, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.879430 6 C s 80 0.459506 8 C s
51 0.047105 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001022D+01
MO Center= 8.5D-01, -2.3D-02, -7.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.879518 8 C s 50 -0.459676 6 C s
81 0.047064 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000537D+01
MO Center= -8.2D-01, 2.7D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992368 3 C s 19 0.053244 3 C s
Vector 13 Occ=2.000000D+00 E=-9.999773D+00
MO Center= 6.7D-01, -2.1D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992314 7 C s 66 0.053218 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979223D+00
MO Center= -1.5D+00, 8.4D-02, 1.2D-01, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991653 4 C s 34 0.053693 4 C s
3 -0.038144 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979219D+00
MO Center= 5.7D-01, -2.0D-02, 1.4D+00, r^2= 3.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991653 2 C s 4 0.053702 2 C s
33 0.038162 4 C s 8 -0.025303 2 C s
Vector 16 Occ=2.000000D+00 E=-9.937529D+00
MO Center= 1.5D+00, 5.1D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053760 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153627D+00
MO Center= 6.7D-01, -3.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.249196 13 N s 162 0.249609 16 N s
121 0.168961 13 N s 166 0.169265 16 N s
132 0.164299 14 O s 147 0.163813 15 O s
177 0.164553 17 O s 192 0.164107 18 O s
151 0.135670 15 O s 196 0.135915 18 O s
Vector 18 Occ=2.000000D+00 E=-1.153519D+00
MO Center= 6.8D-01, -3.3D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.248339 13 N s 162 -0.247923 16 N s
121 0.179233 13 N s 166 -0.178955 16 N s
132 0.164395 14 O s 147 0.164108 15 O s
177 -0.164101 17 O s 192 -0.163855 18 O s
136 0.136441 14 O s 151 0.135642 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149825D+00
MO Center= -1.7D+00, 3.5D-02, 2.8D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352913 19 N s 211 0.241306 19 N s
222 0.232203 20 O s 237 0.232245 21 O s
226 0.189944 20 O s 241 0.189993 21 O s
206 -0.164263 19 N s 238 0.129940 21 O px
225 -0.109922 20 O pz 221 -0.105827 20 O s
Vector 20 Occ=2.000000D+00 E=-9.925322D-01
MO Center= 7.2D-01, -3.8D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.223683 14 O s 147 -0.223902 15 O s
177 0.221495 17 O s 192 -0.221679 18 O s
151 -0.212807 15 O s 136 0.211527 14 O s
196 -0.210702 18 O s 181 0.209454 17 O s
120 0.180395 13 N pz 164 0.150006 16 N py
Vector 21 Occ=2.000000D+00 E=-9.924210D-01
MO Center= 6.7D-01, -3.7D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.224514 18 O s 147 -0.222317 15 O s
177 -0.223340 17 O s 132 0.221124 14 O s
196 0.212201 18 O s 151 -0.210123 15 O s
181 -0.210773 17 O s 136 0.208684 14 O s
120 0.178471 13 N pz 164 -0.151560 16 N py
Vector 22 Occ=2.000000D+00 E=-9.889789D-01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314555 20 O s 241 -0.314537 21 O s
222 0.312866 20 O s 237 -0.312841 21 O s
208 0.277277 19 N px 210 0.171539 19 N pz
221 -0.141413 20 O s 236 0.141402 21 O s
238 -0.128517 21 O px 225 -0.118206 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.676244D-01
MO Center= -3.0D-02, 1.5D-02, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184967 6 C s 81 0.184966 8 C s
66 0.177863 7 C s 19 0.174504 3 C s
4 0.160490 2 C s 34 0.160493 4 C s
55 0.130941 6 C s 85 0.130936 8 C s
23 0.122778 3 C s 50 -0.095981 6 C s
Vector 24 Occ=2.000000D+00 E=-7.924258D-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
----- ------------ --------------- ----- ------------ ---------------
19 0.263144 3 C s 66 -0.191113 7 C s
210 -0.163536 19 N pz 23 0.162545 3 C s
18 -0.131950 3 C s 70 -0.118329 7 C s
211 0.114647 19 N s 51 -0.108447 6 C s
81 -0.108495 8 C s 4 0.102853 2 C s
Vector 25 Occ=2.000000D+00 E=-7.879097D-01
MO Center= 2.3D-01, 4.8D-03, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227700 6 C s 81 -0.227676 8 C s
118 0.180701 13 N px 165 0.154261 16 N pz
4 -0.149091 2 C s 34 0.149067 4 C s
55 0.140996 6 C s 85 -0.140984 8 C s
121 -0.114815 13 N s 166 0.114833 16 N s
Vector 26 Occ=2.000000D+00 E=-7.158556D-01
MO Center= 5.4D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244409 9 C s 100 0.231619 9 C s
66 0.182674 7 C s 70 0.161406 7 C s
95 -0.130067 9 C s 52 0.118290 6 C px
210 -0.117791 19 N pz 211 0.115382 19 N s
118 0.110853 13 N px 84 -0.106209 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.837789D-01
MO Center= -2.1D-01, 2.2D-03, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.184645 19 N s 118 -0.177517 13 N px
210 -0.174893 19 N pz 82 0.172778 8 C px
22 0.163470 3 C pz 121 0.160672 13 N s
166 0.160670 16 N s 54 -0.153914 6 C pz
165 0.150262 16 N pz 207 0.150208 19 N s
Vector 28 Occ=2.000000D+00 E=-6.734150D-01
MO Center= -1.1D-01, -2.2D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236496 2 C s 34 -0.236499 4 C s
8 0.225145 2 C s 38 -0.225152 4 C s
20 0.169378 3 C px 121 -0.163122 13 N s
166 0.163127 16 N s 54 -0.161619 6 C pz
118 0.138744 13 N px 82 -0.133812 8 C px
Vector 29 Occ=2.000000D+00 E=-6.343282D-01
MO Center= 4.8D-01, 3.6D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.279193 9 C s 96 0.245927 9 C s
211 -0.190897 19 N s 66 -0.162349 7 C s
69 -0.157836 7 C pz 52 -0.155949 6 C px
8 0.151445 2 C s 38 0.151430 4 C s
70 -0.145836 7 C s 84 0.133956 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604682D-01
MO Center= 4.9D-01, 3.1D-02, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.261871 13 N s 166 -0.261703 16 N s
136 -0.238374 14 O s 181 0.238232 17 O s
67 -0.193623 7 C px 151 -0.187472 15 O s
196 0.187332 18 O s 117 0.168757 13 N s
162 -0.168650 16 N s 55 0.164667 6 C s
Vector 31 Occ=2.000000D+00 E=-5.559550D-01
MO Center= -2.3D-01, -6.3D-02, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247795 19 N s 226 -0.200483 20 O s
241 -0.200469 21 O s 151 0.195495 15 O s
196 0.195667 18 O s 121 -0.187908 13 N s
166 -0.188146 16 N s 5 0.179108 2 C px
37 -0.169377 4 C pz 207 0.160587 19 N s
Vector 32 Occ=2.000000D+00 E=-5.285965D-01
MO Center= -7.3D-01, 4.5D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.263859 20 O s 241 0.263882 21 O s
211 -0.225756 19 N s 210 -0.184521 19 N pz
238 -0.178080 21 O px 223 0.171727 20 O px
136 0.158309 14 O s 181 0.158268 17 O s
222 0.146729 20 O s 237 0.146757 21 O s
Vector 33 Occ=2.000000D+00 E=-5.239479D-01
MO Center= 2.8D-01, -6.0D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.173908 13 N pz 119 0.167382 13 N py
20 0.164669 3 C px 164 -0.165274 16 N py
37 -0.162700 4 C pz 84 -0.156424 8 C pz
165 0.149210 16 N pz 52 -0.145740 6 C px
5 -0.141985 2 C px 149 0.139109 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086476D-01
MO Center= 2.6D-01, -1.8D-02, -4.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.219005 13 N py 163 0.206718 16 N px
164 0.203595 16 N py 120 -0.162746 13 N pz
150 -0.163490 15 O pz 134 0.158367 14 O py
179 0.156921 17 O py 193 0.139171 18 O px
209 0.125997 19 N py 151 0.120882 15 O s
Vector 35 Occ=2.000000D+00 E=-5.025459D-01
MO Center= -1.5D+00, 4.7D-02, 2.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.473708 19 N py 213 0.244642 19 N py
239 0.239182 21 O py 224 0.236666 20 O py
21 0.131124 3 C py 243 0.122560 21 O py
228 0.121351 20 O py 163 -0.065330 16 N px
25 0.061350 3 C py 181 -0.061449 17 O s
Vector 36 Occ=2.000000D+00 E=-4.983928D-01
MO Center= 1.9D-01, 1.3D-02, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240136 13 N px 165 0.199635 16 N pz
82 -0.182294 8 C px 7 -0.172828 2 C pz
54 -0.169602 6 C pz 136 -0.146516 14 O s
181 0.145358 17 O s 163 0.136424 16 N px
151 -0.132454 15 O s 196 0.132309 18 O s
Vector 37 Occ=2.000000D+00 E=-4.926274D-01
MO Center= 7.3D-02, 9.3D-02, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.206342 16 N py 119 0.198208 13 N py
136 -0.185481 14 O s 181 -0.185447 17 O s
135 -0.173395 14 O pz 178 0.165889 17 O px
23 -0.157683 3 C s 5 0.154913 2 C px
118 0.152376 13 N px 165 -0.143412 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.875590D-01
MO Center= 5.0D-01, -6.5D-02, -8.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266095 13 N py 164 -0.265636 16 N py
151 0.213672 15 O s 196 -0.213775 18 O s
136 -0.188083 14 O s 178 -0.188634 17 O px
181 0.188461 17 O s 195 0.183069 18 O pz
150 -0.162787 15 O pz 135 -0.158336 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794657D-01
MO Center= 2.2D-01, -8.9D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201462 15 O s 196 0.201377 18 O s
120 0.190349 13 N pz 8 -0.161345 2 C s
38 -0.161317 4 C s 136 -0.156348 14 O s
181 -0.156302 17 O s 35 0.154980 4 C px
7 -0.147714 2 C pz 163 -0.141608 16 N px
Vector 40 Occ=2.000000D+00 E=-4.732892D-01
MO Center= -1.1D+00, 2.9D-02, 1.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.280354 20 O s 238 -0.279614 21 O px
241 0.280304 21 O s 208 0.265567 19 N px
225 -0.261619 20 O pz 210 0.164303 19 N pz
120 0.147032 13 N pz 222 -0.141309 20 O s
237 0.141279 21 O s 163 0.133738 16 N px
Vector 41 Occ=2.000000D+00 E=-4.654737D-01
MO Center= 3.1D-01, 4.3D-04, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183367 7 C s 99 0.169439 9 C pz
210 0.155723 19 N pz 120 0.151318 13 N pz
7 0.148326 2 C pz 151 0.141453 15 O s
196 0.141382 18 O s 66 0.130975 7 C s
136 -0.129576 14 O s 181 -0.129535 17 O s
Vector 42 Occ=2.000000D+00 E=-4.529930D-01
MO Center= 1.4D-02, 5.0D-02, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.196306 13 N pz 84 0.182628 8 C pz
163 -0.175555 16 N px 67 -0.169978 7 C px
37 0.165819 4 C pz 52 0.156926 6 C px
238 -0.155697 21 O px 179 -0.154593 17 O py
134 0.147967 14 O py 41 0.142687 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.175819D-01
MO Center= 9.1D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.324036 9 C py 68 0.245765 7 C py
110 -0.182596 10 H s 102 0.162018 9 C py
53 0.144998 6 C py 83 0.143949 8 C py
72 0.124973 7 C py 111 -0.123268 10 H s
6 0.098170 2 C py 36 0.096482 4 C py
Vector 44 Occ=2.000000D+00 E=-4.047564D-01
MO Center= -1.3D-01, 7.8D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254006 4 C px 5 0.246199 2 C px
20 -0.236977 3 C px 97 0.174680 9 C px
1 0.165010 1 H s 48 -0.165003 5 H s
7 0.161526 2 C pz 9 0.150334 2 C px
37 0.147923 4 C pz 22 -0.146602 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.882486D-01
MO Center= 6.1D-01, 5.4D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.312392 7 C pz 99 -0.287886 9 C pz
84 -0.200587 8 C pz 7 0.192754 2 C pz
67 -0.193447 7 C px 97 0.181097 9 C px
52 0.179847 6 C px 103 -0.160000 9 C pz
35 -0.148247 4 C px 37 0.134906 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.761257D-01
MO Center= 2.9D-01, -7.4D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271129 9 C py 21 -0.227082 3 C py
6 -0.210101 2 C py 36 -0.210058 4 C py
110 -0.175051 10 H s 83 -0.153649 8 C py
53 -0.152588 6 C py 102 0.138905 9 C py
25 -0.128685 3 C py 111 -0.126995 10 H s
Vector 47 Occ=2.000000D+00 E=-3.753602D-01
MO Center= 1.0D+00, 1.7D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.309932 9 C px 112 -0.198113 11 H s
114 0.198573 12 H s 99 0.191980 9 C pz
113 -0.160631 11 H s 115 0.161067 12 H s
101 0.152129 9 C px 84 0.150973 8 C pz
35 -0.149699 4 C px 67 -0.136167 7 C px
Vector 48 Occ=2.000000D+00 E=-3.085156D-01
MO Center= -6.8D-02, 5.4D-02, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268966 8 C py 53 -0.267298 6 C py
6 0.243449 2 C py 36 -0.240908 4 C py
87 0.166987 8 C py 57 -0.165583 6 C py
180 -0.165899 17 O pz 10 0.164527 2 C py
40 -0.164146 4 C py 135 0.128598 14 O pz
Vector 49 Occ=2.000000D+00 E=-3.015871D-01
MO Center= 7.4D-01, -5.6D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.257313 15 O py 134 0.252900 14 O py
179 0.248270 17 O py 194 -0.246689 18 O py
150 0.220041 15 O pz 193 -0.213779 18 O px
135 -0.200861 14 O pz 153 -0.181831 15 O py
138 0.175040 14 O py 198 -0.174876 18 O py
Vector 50 Occ=2.000000D+00 E=-2.978469D-01
MO Center= 7.2D-01, -4.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.259368 15 O py 194 0.253949 18 O py
134 0.247998 14 O py 179 -0.240878 17 O py
135 -0.208950 14 O pz 150 0.199780 15 O pz
178 -0.184636 17 O px 153 -0.180715 15 O py
198 0.177382 18 O py 138 0.174308 14 O py
Vector 51 Occ=2.000000D+00 E=-2.953345D-01
MO Center= -1.7D+00, 2.8D-02, 2.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.453571 20 O py 239 -0.453777 21 O py
228 0.315626 20 O py 243 -0.315768 21 O py
83 -0.082013 8 C py 53 0.081145 6 C py
150 -0.073978 15 O pz 193 -0.072312 18 O px
216 0.068614 19 N dxy 57 0.066533 6 C py
Vector 52 Occ=2.000000D+00 E=-2.924323D-01
MO Center= 9.7D-02, -1.3D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.261135 3 C py 68 -0.220735 7 C py
148 -0.186593 15 O px 25 0.164970 3 C py
193 0.158406 18 O px 53 -0.151712 6 C py
72 -0.150035 7 C py 83 -0.147158 8 C py
98 0.134489 9 C py 240 -0.131161 21 O pz
Vector 53 Occ=2.000000D+00 E=-2.892195D-01
MO Center= -9.3D-02, 1.5D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.270805 14 O px 180 -0.266553 17 O pz
21 0.192336 3 C py 137 0.185124 14 O px
184 -0.180981 17 O pz 240 0.175405 21 O pz
148 0.170746 15 O px 195 -0.164783 18 O pz
225 0.145065 20 O pz 68 -0.137582 7 C py
Vector 54 Occ=2.000000D+00 E=-2.786235D-01
MO Center= -1.0D+00, 1.2D-01, 1.7D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.325693 21 O pz 225 0.284745 20 O pz
23 0.247793 3 C s 244 0.223785 21 O pz
223 -0.222019 20 O px 133 -0.204746 14 O px
229 0.200088 20 O pz 180 0.189678 17 O pz
22 0.169945 3 C pz 238 -0.155974 21 O px
Vector 55 Occ=2.000000D+00 E=-2.777119D-01
MO Center= 6.9D-01, -1.6D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.323017 15 O px 133 0.262534 14 O px
195 0.245763 18 O pz 152 0.229919 15 O px
193 0.227125 18 O px 180 0.220779 17 O pz
137 0.187275 14 O px 199 0.179010 18 O pz
82 0.167016 8 C px 184 0.156069 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.635860D-01
MO Center= -1.3D+00, -1.5D-02, 1.7D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.439149 21 O pz 223 0.366233 20 O px
244 0.295815 21 O pz 227 0.251438 20 O px
148 -0.185802 15 O px 180 -0.167610 17 O pz
38 0.140436 4 C s 152 -0.127516 15 O px
193 0.114802 18 O px 184 -0.113076 17 O pz
Vector 57 Occ=2.000000D+00 E=-2.635549D-01
MO Center= 1.9D-01, -1.4D-01, 2.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -0.266740 20 O px 193 0.250627 18 O px
148 -0.224160 15 O px 133 0.198910 14 O px
227 -0.181114 20 O px 240 -0.181839 21 O pz
197 0.173311 18 O px 180 -0.171830 17 O pz
195 0.167938 18 O pz 152 -0.148281 15 O px
Vector 58 Occ=2.000000D+00 E=-2.579675D-01
MO Center= 4.8D-01, 9.3D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301781 17 O pz 133 0.280473 14 O px
193 -0.222683 18 O px 184 0.204753 17 O pz
148 -0.201820 15 O px 137 0.189555 14 O px
134 -0.176389 14 O py 179 0.159873 17 O py
150 -0.157843 15 O pz 36 -0.155390 4 C py
Vector 59 Occ=0.000000D+00 E=-1.505421D-01
MO Center= -5.3D-01, 1.3D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.308079 19 N py 68 0.296078 7 C py
72 0.272330 7 C py 224 -0.269006 20 O py
239 -0.269120 21 O py 228 -0.224207 20 O py
243 -0.224288 21 O py 213 0.216185 19 N py
25 0.183637 3 C py 10 -0.165129 2 C py
Vector 60 Occ=0.000000D+00 E=-1.461949D-01
MO Center= 3.5D-01, -2.5D-02, -5.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239932 2 C py 10 0.239802 2 C py
40 -0.240860 4 C py 36 -0.239606 4 C py
119 -0.221222 13 N py 164 0.214714 16 N py
149 0.188715 15 O py 194 -0.186215 18 O py
134 0.180963 14 O py 120 0.177927 13 N pz
Vector 61 Occ=0.000000D+00 E=-1.357063D-01
MO Center= -1.9D-02, -1.0D-02, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267517 19 N py 119 0.238597 13 N py
164 0.232311 16 N py 70 -0.218199 7 C s
224 -0.209679 20 O py 239 -0.209344 21 O py
123 0.201227 13 N py 213 0.200162 19 N py
168 0.198095 16 N py 120 -0.191010 13 N pz
Vector 62 Occ=0.000000D+00 E=-7.753680D-02
MO Center= 2.1D-01, 1.2D-02, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.349086 6 C py 87 -0.348137 8 C py
53 0.324188 6 C py 83 -0.324552 8 C py
10 0.301920 2 C py 40 -0.299497 4 C py
6 0.243164 2 C py 36 -0.242325 4 C py
119 0.203826 13 N py 164 -0.196649 16 N py
Vector 63 Occ=0.000000D+00 E=-6.585713D-02
MO Center= -3.7D-01, -8.8D-03, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.366713 3 C py 209 -0.355909 19 N py
72 0.344775 7 C py 21 0.340179 3 C py
68 0.311558 7 C py 213 -0.285725 19 N py
57 -0.220425 6 C py 87 -0.218398 8 C py
53 -0.210684 6 C py 83 -0.208659 8 C py
Vector 64 Occ=0.000000D+00 E= 9.064552D-03
MO Center= -1.1D-01, 2.8D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.767141 13 N s 166 0.767271 16 N s
211 0.680580 19 N s 55 -0.612037 6 C s
85 -0.611871 8 C s 2 0.551682 1 H s
49 0.551825 5 H s 100 0.483642 9 C s
23 -0.400401 3 C s 86 -0.318279 8 C px
Vector 65 Occ=0.000000D+00 E= 4.775012D-02
MO Center= -5.0D-02, -4.5D-02, 7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.491254 3 C py 111 0.464400 10 H s
10 0.449586 2 C py 40 0.446384 4 C py
87 -0.367080 8 C py 57 -0.362146 6 C py
21 -0.352106 3 C py 6 0.296060 2 C py
36 0.295550 4 C py 72 0.294509 7 C py
Vector 66 Occ=0.000000D+00 E= 6.365915D-02
MO Center= 2.4D-01, 7.5D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.793250 13 N s 166 -0.794585 16 N s
2 0.750209 1 H s 49 -0.748257 5 H s
113 -0.568961 11 H s 115 0.570919 12 H s
39 -0.391208 4 C px 101 -0.385460 9 C px
9 -0.360146 2 C px 86 -0.328924 8 C px
Vector 67 Occ=0.000000D+00 E= 6.593848D-02
MO Center= 2.1D-01, 7.5D-02, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.371123 9 C s 211 -0.812027 19 N s
113 -0.591426 11 H s 115 -0.589550 12 H s
58 0.553614 6 C pz 49 -0.524876 5 H s
2 -0.521921 1 H s 111 -0.519888 10 H s
86 -0.498577 8 C px 11 0.486230 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.259526D-02
MO Center= 1.1D+00, -1.0D-01, -1.7D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.681590 9 C s 111 -1.128200 10 H s
113 -0.786470 11 H s 115 -0.787321 12 H s
121 -0.637031 13 N s 166 -0.637830 16 N s
103 -0.489300 9 C pz 211 0.475251 19 N s
70 -0.368425 7 C s 101 0.293024 9 C px
Vector 69 Occ=0.000000D+00 E= 1.043702D-01
MO Center= 1.1D+00, 3.3D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.186195 11 H s 115 -1.185293 12 H s
101 0.884696 9 C px 55 0.788082 6 C s
85 -0.788043 8 C s 121 0.566945 13 N s
166 -0.566101 16 N s 103 0.547698 9 C pz
11 -0.336145 2 C pz 2 0.289074 1 H s
Vector 70 Occ=0.000000D+00 E= 1.151181D-01
MO Center= -7.0D-01, 5.4D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.288496 1 H s 49 1.288674 5 H s
39 1.050837 4 C px 26 1.026975 3 C pz
211 -1.022080 19 N s 11 -0.895014 2 C pz
73 0.764358 7 C pz 86 0.701873 8 C px
24 -0.634507 3 C px 100 0.602455 9 C s
Vector 71 Occ=0.000000D+00 E= 1.259763D-01
MO Center= 1.4D+00, -2.8D-01, -2.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.394350 10 H s 102 1.209178 9 C py
113 -0.855865 11 H s 115 -0.856204 12 H s
70 0.664292 7 C s 98 0.420188 9 C py
72 -0.387346 7 C py 23 0.272737 3 C s
151 0.241205 15 O s 196 0.241294 18 O s
Vector 72 Occ=0.000000D+00 E= 1.330907D-01
MO Center= -3.3D-01, 5.1D-02, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.186609 1 H s 49 -1.186259 5 H s
8 -1.088215 2 C s 38 1.087970 4 C s
121 -0.835124 13 N s 166 0.835406 16 N s
55 -0.779233 6 C s 85 0.778848 8 C s
39 -0.572222 4 C px 11 -0.430126 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.512192D-01
MO Center= 5.0D-01, 4.6D-02, -8.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.855654 7 C s 23 1.580624 3 C s
103 -0.943707 9 C pz 55 -0.833686 6 C s
85 -0.833858 8 C s 100 -0.795509 9 C s
41 -0.661619 4 C pz 9 0.620181 2 C px
121 0.583144 13 N s 166 0.582693 16 N s
Vector 74 Occ=0.000000D+00 E= 1.780862D-01
MO Center= 3.4D-01, 2.9D-02, -5.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.782180 13 N s 166 -0.782295 16 N s
122 0.745155 13 N px 24 0.735053 3 C px
136 -0.649611 14 O s 181 0.649596 17 O s
169 0.580796 16 N pz 8 -0.569707 2 C s
38 0.569624 4 C s 41 0.562665 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.841573D-01
MO Center= -1.5D+00, 4.6D-02, 2.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.127534 19 N s 70 0.991506 7 C s
214 0.995810 19 N pz 226 -0.847201 20 O s
241 -0.847147 21 O s 26 0.800098 3 C pz
212 -0.615274 19 N px 242 -0.608440 21 O px
227 0.531620 20 O px 9 -0.504755 2 C px
Vector 76 Occ=0.000000D+00 E= 1.914762D-01
MO Center= 8.1D-01, -7.6D-03, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.291521 9 C s 122 0.758460 13 N px
58 -0.753973 6 C pz 8 0.740330 2 C s
38 0.740503 4 C s 86 0.686636 8 C px
70 -0.674392 7 C s 169 -0.670586 16 N pz
121 0.652970 13 N s 166 0.652590 16 N s
Vector 77 Occ=0.000000D+00 E= 2.033589D-01
MO Center= -2.4D-01, 9.7D-02, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.228655 6 C s 85 1.228453 8 C s
11 1.174576 2 C pz 58 -1.089709 6 C pz
86 -1.025479 8 C px 39 0.933897 4 C px
41 -0.754772 4 C pz 8 -0.695804 2 C s
38 0.695430 4 C s 2 -0.669357 1 H s
Vector 78 Occ=0.000000D+00 E= 2.103213D-01
MO Center= 3.0D-01, 3.7D-03, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.800578 7 C pz 23 1.708250 3 C s
100 1.617902 9 C s 103 1.230873 9 C pz
71 -1.111145 7 C px 55 -1.067115 6 C s
85 -1.068345 8 C s 9 0.927601 2 C px
41 -0.902275 4 C pz 86 0.885626 8 C px
Vector 79 Occ=0.000000D+00 E= 2.400506D-01
MO Center= 1.1D-01, 1.2D-02, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.116441 6 C s 85 -2.114711 8 C s
71 1.166181 7 C px 41 0.862182 4 C pz
24 0.840309 3 C px 73 0.721184 7 C pz
9 0.699100 2 C px 101 -0.581408 9 C px
8 -0.546885 2 C s 38 0.546470 4 C s
Vector 80 Occ=0.000000D+00 E= 2.545793D-01
MO Center= 6.6D-02, 6.8D-03, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.733313 3 C s 55 -1.007758 6 C s
85 -1.010550 8 C s 41 -0.940396 4 C pz
70 -0.789806 7 C s 9 0.782404 2 C px
56 0.708358 6 C px 88 -0.708717 8 C pz
136 0.642550 14 O s 181 0.642093 17 O s
Vector 81 Occ=0.000000D+00 E= 2.673152D-01
MO Center= 6.3D-02, -8.2D-03, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.791079 13 N pz 212 -0.754680 19 N px
136 -0.703250 14 O s 181 0.703584 17 O s
168 -0.696065 16 N py 151 0.682275 15 O s
196 -0.682700 18 O s 123 0.663228 13 N py
167 0.652497 16 N px 226 0.586515 20 O s
Vector 82 Occ=0.000000D+00 E= 3.525067D-01
MO Center= -1.3D-01, 8.3D-02, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.358295 4 C pz 24 3.219808 3 C px
9 3.137846 2 C px 88 -2.738526 8 C pz
71 -2.669685 7 C px 56 -2.565380 6 C px
26 1.996496 3 C pz 73 -1.649547 7 C pz
11 -1.234665 2 C pz 212 -1.176996 19 N px
Vector 83 Occ=0.000000D+00 E= 3.541074D-01
MO Center= 3.2D-01, 5.2D-02, -5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.567000 2 C s 38 3.564132 4 C s
55 -2.732495 6 C s 85 -2.733057 8 C s
23 -2.639104 3 C s 39 2.575176 4 C px
58 -2.453072 6 C pz 26 2.426043 3 C pz
11 -2.372631 2 C pz 86 2.365950 8 C px
Vector 84 Occ=0.000000D+00 E= 3.618381D-01
MO Center= 3.0D-01, 1.0D-02, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.630680 7 C s 73 2.337740 7 C pz
56 -2.302623 6 C px 23 -1.980353 3 C s
86 1.777036 8 C px 88 1.697460 8 C pz
71 -1.455061 7 C px 100 1.164651 9 C s
55 -1.118921 6 C s 85 -1.118087 8 C s
Vector 85 Occ=0.000000D+00 E= 3.700067D-01
MO Center= -5.3D-01, 7.5D-04, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.429762 2 C s 38 -2.430110 4 C s
88 -1.675060 8 C pz 71 -1.566754 7 C px
58 1.468465 6 C pz 56 -1.130086 6 C px
24 -1.092958 3 C px 212 0.976866 19 N px
73 -0.971596 7 C pz 39 -0.822557 4 C px
Vector 86 Occ=0.000000D+00 E= 4.158433D-01
MO Center= 8.4D-03, -2.0D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.410741 7 C py 6 0.407078 2 C py
36 0.407250 4 C py 53 0.389021 6 C py
83 0.389771 8 C py 21 0.359572 3 C py
70 0.331930 7 C s 40 -0.306418 4 C py
10 -0.301539 2 C py 87 -0.300577 8 C py
Vector 87 Occ=0.000000D+00 E= 4.258171D-01
MO Center= 2.4D-02, 2.4D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.927807 7 C s 55 0.527257 6 C s
73 0.527821 7 C pz 85 0.527161 8 C s
23 0.518104 3 C s 122 0.507397 13 N px
51 -0.489232 6 C s 81 -0.489221 8 C s
86 0.485408 8 C px 169 -0.470384 16 N pz
Vector 88 Occ=0.000000D+00 E= 4.307403D-01
MO Center= 6.6D-01, -1.4D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.246007 6 C s 85 -1.245464 8 C s
86 -1.223680 8 C px 58 -1.208246 6 C pz
122 -1.029074 13 N px 169 -0.870249 16 N pz
167 -0.562933 16 N px 101 -0.508006 9 C px
71 0.485021 7 C px 82 0.378387 8 C px
Vector 89 Occ=0.000000D+00 E= 4.366703D-01
MO Center= -8.1D-01, -1.8D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.779104 3 C pz 214 1.252288 19 N pz
24 -1.101966 3 C px 23 0.854773 3 C s
8 0.831822 2 C s 38 0.831784 4 C s
212 -0.774709 19 N px 55 -0.676709 6 C s
85 -0.677036 8 C s 39 0.627598 4 C px
Vector 90 Occ=0.000000D+00 E= 4.596323D-01
MO Center= 5.0D-01, 1.7D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.842101 9 C py 98 -0.422001 9 C py
21 0.378327 3 C py 68 -0.329171 7 C py
26 -0.322438 3 C pz 8 -0.316656 2 C s
11 0.315879 2 C pz 38 -0.316814 4 C s
110 0.304491 10 H s 103 0.297536 9 C pz
Vector 91 Occ=0.000000D+00 E= 4.708871D-01
MO Center= 3.7D-01, -7.7D-02, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.057256 2 C s 38 1.057389 4 C s
11 -0.946249 2 C pz 55 -0.935631 6 C s
85 -0.935971 8 C s 39 0.783116 4 C px
70 0.736225 7 C s 26 0.727574 3 C pz
86 0.711191 8 C px 58 -0.620161 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.862744D-01
MO Center= -1.3D-01, -3.9D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.600779 2 C py 40 -0.603177 4 C py
6 -0.535999 2 C py 36 0.533049 4 C py
168 -0.383282 16 N py 88 -0.378540 8 C pz
123 0.370235 13 N py 53 0.367055 6 C py
83 -0.365307 8 C py 58 0.305897 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.027798D-01
MO Center= 1.9D-01, 4.5D-03, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.608845 6 C px 88 1.399313 8 C pz
9 -1.060971 2 C px 71 1.033772 7 C px
41 -0.985943 4 C pz 101 -0.880657 9 C px
86 0.823450 8 C px 24 -0.802033 3 C px
8 0.672483 2 C s 38 -0.671538 4 C s
Vector 94 Occ=0.000000D+00 E= 5.319795D-01
MO Center= -4.8D-02, -9.4D-02, 7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.965540 3 C s 55 0.705571 6 C s
85 0.705413 8 C s 70 -0.672455 7 C s
8 -0.506728 2 C s 38 -0.508456 4 C s
102 -0.475077 9 C py 82 -0.459856 8 C px
54 0.419296 6 C pz 22 -0.406198 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.347663D-01
MO Center= -3.9D-01, 1.7D-01, 6.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.463068 7 C px 88 1.148319 8 C pz
56 1.070629 6 C px 73 0.906120 7 C pz
24 -0.888687 3 C px 101 -0.735366 9 C px
9 -0.556452 2 C px 26 -0.550762 3 C pz
41 -0.536954 4 C pz 85 -0.475069 8 C s
Vector 96 Occ=0.000000D+00 E= 5.383716D-01
MO Center= -1.8D-01, 1.9D-01, 3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.638632 9 C py 23 0.563732 3 C s
70 -0.543306 7 C s 57 -0.509580 6 C py
87 -0.501824 8 C py 25 0.463622 3 C py
21 -0.435162 3 C py 55 0.424239 6 C s
85 0.419014 8 C s 213 0.402405 19 N py
Vector 97 Occ=0.000000D+00 E= 5.567005D-01
MO Center= 8.7D-02, 7.4D-03, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.674768 2 C py 40 -0.666613 4 C py
87 -0.638741 8 C py 57 0.628317 6 C py
55 -0.619111 6 C s 85 0.619241 8 C s
71 -0.414141 7 C px 36 0.405363 4 C py
53 -0.402507 6 C py 6 -0.395236 2 C py
Vector 98 Occ=0.000000D+00 E= 5.686420D-01
MO Center= 1.5D-01, 5.3D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.033897 16 N py 123 -0.996132 13 N py
25 0.974423 3 C py 10 -0.754272 2 C py
40 -0.746234 4 C py 70 0.747407 7 C s
124 -0.703875 13 N pz 151 -0.629307 15 O s
196 -0.629735 18 O s 167 0.612611 16 N px
Vector 99 Occ=0.000000D+00 E= 6.062918D-01
MO Center= 2.2D-01, 6.1D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.682293 3 C s 41 -1.215350 4 C pz
70 -1.171872 7 C s 9 1.147325 2 C px
56 1.052099 6 C px 122 -0.948888 13 N px
169 0.913263 16 N pz 88 -0.808367 8 C pz
214 0.664979 19 N pz 85 -0.646210 8 C s
Vector 100 Occ=0.000000D+00 E= 6.077785D-01
MO Center= 7.7D-01, -4.2D-01, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.445347 7 C px 101 -1.615263 9 C px
56 1.574122 6 C px 73 1.516541 7 C pz
88 1.438072 8 C pz 55 1.086711 6 C s
85 -1.072261 8 C s 103 -1.003698 9 C pz
9 -0.969315 2 C px 24 -0.973020 3 C px
Vector 101 Occ=0.000000D+00 E= 6.250359D-01
MO Center= 5.3D-01, 6.2D-02, -8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.085587 7 C px 122 -1.037279 13 N px
24 0.905561 3 C px 58 -0.892840 6 C pz
167 -0.848512 16 N px 55 0.790742 6 C s
85 -0.790747 8 C s 86 -0.742657 8 C px
169 -0.721050 16 N pz 9 0.715254 2 C px
Vector 102 Occ=0.000000D+00 E= 6.314295D-01
MO Center= -5.1D-01, 2.2D-01, 8.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.094812 8 C pz 56 1.079312 6 C px
70 -0.976296 7 C s 11 -0.898048 2 C pz
41 -0.794131 4 C pz 214 0.773006 19 N pz
55 -0.716750 6 C s 85 -0.718483 8 C s
102 -0.699454 9 C py 168 0.673851 16 N py
Vector 103 Occ=0.000000D+00 E= 6.350584D-01
MO Center= -1.9D-01, -2.1D-01, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.000562 7 C s 211 0.761560 19 N s
103 -0.676590 9 C pz 73 -0.627467 7 C pz
102 0.556901 9 C py 214 0.549042 19 N pz
23 -0.511880 3 C s 101 0.446939 9 C px
66 -0.397708 7 C s 71 0.383502 7 C px
Vector 104 Occ=0.000000D+00 E= 6.514916D-01
MO Center= 7.1D-01, -4.0D-02, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.575527 7 C pz 103 1.235076 9 C pz
71 -0.981591 7 C px 101 -0.765688 9 C px
55 -0.750303 6 C s 85 -0.749249 8 C s
56 -0.717198 6 C px 88 0.708259 8 C pz
211 0.546610 19 N s 66 0.525441 7 C s
Vector 105 Occ=0.000000D+00 E= 6.856243D-01
MO Center= -2.2D-01, -6.8D-02, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.682256 2 C s 38 -1.677889 4 C s
24 -1.605328 3 C px 212 1.515937 19 N px
58 1.279169 6 C pz 168 -1.281390 16 N py
124 1.264792 13 N pz 39 -1.242440 4 C px
123 1.230238 13 N py 88 -1.119201 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.926946D-01
MO Center= -2.4D-01, 2.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.797536 7 C s 56 -2.532454 6 C px
88 2.498248 8 C pz 124 -1.511908 13 N pz
23 -1.474190 3 C s 8 -1.414350 2 C s
38 -1.410426 4 C s 211 1.358895 19 N s
41 1.305586 4 C pz 167 1.202064 16 N px
Vector 107 Occ=0.000000D+00 E= 6.980382D-01
MO Center= -6.1D-01, 7.1D-02, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.268386 3 C px 212 -1.789190 19 N px
26 1.410076 3 C pz 9 1.260004 2 C px
38 1.103727 4 C s 214 -1.106488 19 N pz
8 -1.091104 2 C s 41 1.019625 4 C pz
168 -0.947545 16 N py 123 0.937817 13 N py
Vector 108 Occ=0.000000D+00 E= 7.027041D-01
MO Center= 1.1D-01, -5.0D-02, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.478360 7 C py 23 1.274554 3 C s
25 -1.179367 3 C py 57 -1.089898 6 C py
87 -1.038574 8 C py 40 0.923375 4 C py
10 0.887553 2 C py 102 -0.875488 9 C py
41 -0.742532 4 C pz 9 0.709244 2 C px
Vector 109 Occ=0.000000D+00 E= 7.116403D-01
MO Center= -3.6D-01, -1.1D-01, 5.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.877669 3 C py 213 -0.849886 19 N py
23 -0.700656 3 C s 70 0.679535 7 C s
87 -0.658442 8 C py 39 0.647269 4 C px
102 -0.628107 9 C py 57 -0.614764 6 C py
55 -0.606510 6 C s 85 -0.606742 8 C s
Vector 110 Occ=0.000000D+00 E= 7.190165D-01
MO Center= -6.1D-01, 4.9D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.389772 3 C s 39 -2.844521 4 C px
11 2.314560 2 C pz 86 -1.972304 8 C px
85 1.859768 8 C s 55 1.848300 6 C s
73 -1.788733 7 C pz 9 1.722974 2 C px
26 -1.707186 3 C pz 58 1.680222 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.201763D-01
MO Center= 3.1D-01, 1.2D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.785337 8 C pz 56 1.563464 6 C px
24 -1.412035 3 C px 41 -1.109216 4 C pz
124 -0.986594 13 N pz 11 0.890278 2 C pz
58 -0.890378 6 C pz 26 -0.857925 3 C pz
55 -0.834722 6 C s 85 0.809447 8 C s
Vector 112 Occ=0.000000D+00 E= 7.338467D-01
MO Center= 3.9D-01, 6.1D-02, -6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.559565 6 C s 85 -2.559415 8 C s
71 1.892495 7 C px 8 -1.651594 2 C s
38 1.651072 4 C s 24 1.332635 3 C px
88 1.291124 8 C pz 73 1.171825 7 C pz
58 -1.057422 6 C pz 121 1.059617 13 N s
Vector 113 Occ=0.000000D+00 E= 7.560376D-01
MO Center= -5.8D-01, 7.8D-02, 9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.664308 6 C s 85 -1.630418 8 C s
9 1.622051 2 C px 212 1.382212 19 N px
39 1.310539 4 C px 166 -1.272373 16 N s
121 1.260797 13 N s 2 -1.206948 1 H s
49 1.190579 5 H s 86 -1.182180 8 C px
Vector 114 Occ=0.000000D+00 E= 7.573452D-01
MO Center= 9.0D-01, -5.5D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.512204 8 C s 55 1.477160 6 C s
11 1.228581 2 C pz 39 -1.084884 4 C px
26 -1.038628 3 C pz 211 0.880644 19 N s
102 -0.806708 9 C py 111 -0.768046 10 H s
49 -0.732382 5 H s 2 -0.706316 1 H s
Vector 115 Occ=0.000000D+00 E= 7.825019D-01
MO Center= 2.6D-02, 2.5D-01, -2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.281595 2 C pz 55 2.236653 6 C s
85 2.238251 8 C s 39 -2.161868 4 C px
26 -1.810231 3 C pz 211 1.442324 19 N s
2 -1.252895 1 H s 49 -1.253532 5 H s
8 -1.203656 2 C s 38 -1.204517 4 C s
Vector 116 Occ=0.000000D+00 E= 7.904907D-01
MO Center= 6.4D-01, -3.7D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.807860 13 N s 166 -0.809211 16 N s
153 -0.593681 15 O py 198 0.591661 18 O py
24 -0.580982 3 C px 183 -0.575967 17 O py
11 0.544075 2 C pz 138 0.543797 14 O py
2 -0.471815 1 H s 49 0.472235 5 H s
Vector 117 Occ=0.000000D+00 E= 8.080122D-01
MO Center= -6.7D-02, -3.3D-02, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.956281 3 C s 86 -1.722148 8 C px
39 -1.704128 4 C px 73 -1.662770 7 C pz
70 -1.449766 7 C s 56 1.349948 6 C px
11 1.314028 2 C pz 58 1.279669 6 C pz
26 -1.234449 3 C pz 211 1.191344 19 N s
Vector 118 Occ=0.000000D+00 E= 8.202489D-01
MO Center= 5.5D-01, -2.0D-02, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.416491 7 C s 23 -1.154676 3 C s
111 -1.086005 10 H s 88 0.934337 8 C pz
56 -0.840072 6 C px 72 -0.669157 7 C py
9 -0.648832 2 C px 110 0.640578 10 H s
57 0.626673 6 C py 41 0.606416 4 C pz
Vector 119 Occ=0.000000D+00 E= 8.444902D-01
MO Center= 7.8D-01, 1.6D-01, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.972179 3 C px 55 1.923633 6 C s
85 -1.925540 8 C s 41 1.555794 4 C pz
9 1.480574 2 C px 8 -1.304209 2 C s
38 1.303488 4 C s 26 1.221293 3 C pz
124 -0.908632 13 N pz 167 -0.863038 16 N px
Vector 120 Occ=0.000000D+00 E= 8.555755D-01
MO Center= 1.2D-01, -9.4D-02, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.920819 7 C s 100 -1.542923 9 C s
23 -1.437573 3 C s 88 1.205241 8 C pz
38 -1.005784 4 C s 8 -0.999408 2 C s
58 0.926519 6 C pz 56 -0.918326 6 C px
41 0.822496 4 C pz 55 0.659124 6 C s
Vector 121 Occ=0.000000D+00 E= 8.608499D-01
MO Center= -8.8D-01, 3.5D-02, 1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.865825 8 C pz 56 0.669538 6 C px
168 0.622478 16 N py 228 -0.620564 20 O py
243 0.621820 21 O py 123 -0.609205 13 N py
136 0.593741 14 O s 181 -0.592153 17 O s
124 -0.563343 13 N pz 224 0.509579 20 O py
Vector 122 Occ=0.000000D+00 E= 8.683952D-01
MO Center= 5.0D-01, -1.3D-01, -8.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.171671 3 C s 124 -1.016120 13 N pz
168 -0.940916 16 N py 70 0.933613 7 C s
181 0.900274 17 O s 123 -0.890578 13 N py
136 0.888517 14 O s 196 -0.859329 18 O s
151 -0.850105 15 O s 167 0.828006 16 N px
Vector 123 Occ=0.000000D+00 E= 8.736153D-01
MO Center= 2.3D-01, 8.7D-02, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.717081 13 N pz 136 -0.700680 14 O s
181 0.688623 17 O s 167 0.680036 16 N px
58 0.661828 6 C pz 168 -0.649099 16 N py
115 0.644460 12 H s 113 -0.640823 11 H s
123 0.616248 13 N py 88 -0.550613 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.806281D-01
MO Center= -1.4D-01, -4.4D-02, 2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.356315 8 C pz 56 2.012428 6 C px
8 -1.846253 2 C s 38 1.850028 4 C s
71 1.822786 7 C px 58 -1.218748 6 C pz
11 1.197712 2 C pz 73 1.123704 7 C pz
55 0.987625 6 C s 85 -0.984368 8 C s
Vector 125 Occ=0.000000D+00 E= 8.895573D-01
MO Center= 9.1D-01, -1.2D-01, -1.5D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.060497 9 C s 70 1.043906 7 C s
23 1.028119 3 C s 113 -0.835408 11 H s
115 -0.837036 12 H s 9 0.822802 2 C px
136 0.703192 14 O s 181 0.702994 17 O s
124 -0.669774 13 N pz 167 0.670007 16 N px
Vector 126 Occ=0.000000D+00 E= 9.119278D-01
MO Center= -1.3D+00, 1.9D-01, 7.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.982743 4 C pz 73 -1.710499 7 C pz
56 -1.596763 6 C px 71 -1.510750 7 C px
88 -1.504542 8 C pz 85 1.420163 8 C s
211 -1.311091 19 N s 58 1.278262 6 C pz
23 -1.204423 3 C s 24 1.099246 3 C px
Vector 127 Occ=0.000000D+00 E= 9.120292D-01
MO Center= 3.0D-02, 1.4D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.561864 7 C px 88 2.349951 8 C pz
11 1.746213 2 C pz 56 1.467176 6 C px
9 -1.449980 2 C px 58 -1.421687 6 C pz
55 1.389315 6 C s 211 -1.066197 19 N s
23 -0.985581 3 C s 24 -0.960784 3 C px
Vector 128 Occ=0.000000D+00 E= 9.203319D-01
MO Center= -1.5D+00, 6.0D-03, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.133672 19 N py 243 -0.929922 21 O py
228 -0.919731 20 O py 55 0.667220 6 C s
85 0.667986 8 C s 11 0.580555 2 C pz
224 0.530862 20 O py 239 0.533281 21 O py
39 -0.476326 4 C px 25 -0.434558 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601278D-01
MO Center= 3.8D-01, 2.6D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.473054 9 C s 11 -1.047499 2 C pz
39 1.049771 4 C px 124 0.824822 13 N pz
55 -0.779166 6 C s 85 -0.779206 8 C s
121 -0.718816 13 N s 166 -0.719130 16 N s
151 0.673457 15 O s 196 0.672913 18 O s
Vector 130 Occ=0.000000D+00 E= 9.763504D-01
MO Center= -3.0D-01, 1.9D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.700506 7 C s 100 -1.837722 9 C s
86 1.381526 8 C px 39 1.366860 4 C px
26 1.359601 3 C pz 73 1.181822 7 C pz
11 -1.174926 2 C pz 85 -1.163079 8 C s
166 -1.163361 16 N s 55 -1.155027 6 C s
Vector 131 Occ=0.000000D+00 E= 9.903595D-01
MO Center= -2.2D-01, 3.3D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.588690 6 C s 85 1.569641 8 C s
11 1.548434 2 C pz 24 -1.390633 3 C px
41 -1.245867 4 C pz 39 1.133902 4 C px
8 1.095103 2 C s 38 -1.093444 4 C s
2 -1.074125 1 H s 49 1.071779 5 H s
Vector 132 Occ=0.000000D+00 E= 9.905725D-01
MO Center= 3.0D-01, 1.6D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.166900 9 C s 122 1.088437 13 N px
73 0.916109 7 C pz 167 -0.890935 16 N px
23 -0.866539 3 C s 214 -0.817812 19 N pz
169 -0.734054 16 N pz 226 0.708593 20 O s
211 -0.698243 19 N s 241 0.697301 21 O s
Vector 133 Occ=0.000000D+00 E= 9.965241D-01
MO Center= 5.8D-01, -2.7D-01, -9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.359588 6 C s 85 -2.357854 8 C s
71 1.970794 7 C px 88 1.526554 8 C pz
73 1.216782 7 C pz 58 -1.187719 6 C pz
56 1.109009 6 C px 121 0.782381 13 N s
166 -0.780514 16 N s 198 0.569831 18 O py
Vector 134 Occ=0.000000D+00 E= 1.017491D+00
MO Center= 1.4D-01, 1.2D-02, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.338997 8 C pz 56 2.112473 6 C px
38 1.970718 4 C s 8 -1.940052 2 C s
55 -1.389975 6 C s 85 1.387807 8 C s
41 -1.321017 4 C pz 9 -1.302944 2 C px
58 -1.100168 6 C pz 169 0.895522 16 N pz
Vector 135 Occ=0.000000D+00 E= 1.019381D+00
MO Center= 6.8D-01, -2.3D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.061142 7 C s 88 1.639001 8 C pz
56 -1.574386 6 C px 100 1.297487 9 C s
73 1.065939 7 C pz 169 -1.063693 16 N pz
8 -0.983305 2 C s 124 -0.938244 13 N pz
38 -0.920773 4 C s 166 -0.776043 16 N s
Vector 136 Occ=0.000000D+00 E= 1.036697D+00
MO Center= 4.9D-01, 4.4D-03, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.551311 7 C px 88 1.573640 8 C pz
73 1.490644 7 C pz 56 1.468619 6 C px
166 1.139036 16 N s 121 -1.105282 13 N s
8 -1.084411 2 C s 38 1.033638 4 C s
101 -0.822072 9 C px 122 0.777772 13 N px
Vector 137 Occ=0.000000D+00 E= 1.038337D+00
MO Center= 5.1D-01, -9.9D-02, -8.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.559358 3 C s 73 -2.287279 7 C pz
100 -1.909993 9 C s 86 -1.857294 8 C px
58 1.485387 6 C pz 39 -1.385394 4 C px
9 1.367030 2 C px 71 1.339784 7 C px
56 1.127089 6 C px 11 0.883091 2 C pz
Vector 138 Occ=0.000000D+00 E= 1.056180D+00
MO Center= 3.4D-01, -2.1D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.742765 13 N s 166 -1.742355 16 N s
8 1.696452 2 C s 38 -1.702451 4 C s
136 -1.172583 14 O s 181 1.173374 17 O s
167 0.936395 16 N px 151 -0.891551 15 O s
196 0.890602 18 O s 154 -0.852424 15 O pz
Vector 139 Occ=0.000000D+00 E= 1.087229D+00
MO Center= -4.0D-02, 1.0D-01, 9.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.834817 16 N s 121 2.768967 13 N s
86 -2.158333 8 C px 58 1.819171 6 C pz
122 -1.567039 13 N px 55 -1.315328 6 C s
56 1.313660 6 C px 214 -1.298871 19 N pz
85 -1.289047 8 C s 169 1.251459 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.087790D+00
MO Center= -1.3D-01, -6.4D-02, 1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.360873 13 N s 166 -1.231941 16 N s
58 -1.168613 6 C pz 86 -1.094899 8 C px
71 0.994628 7 C px 38 0.967999 4 C s
8 -0.907565 2 C s 196 0.768719 18 O s
151 -0.753061 15 O s 136 -0.681479 14 O s
Vector 141 Occ=0.000000D+00 E= 1.088461D+00
MO Center= 3.6D-01, -5.1D-02, -5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.477761 7 C s 8 -3.302312 2 C s
38 -3.280256 4 C s 88 2.983572 8 C pz
56 -2.624633 6 C px 23 1.406738 3 C s
58 1.392523 6 C pz 41 1.277233 4 C pz
100 -1.085272 9 C s 9 -1.044200 2 C px
Vector 142 Occ=0.000000D+00 E= 1.148384D+00
MO Center= -4.6D-01, 9.1D-02, 7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.110841 8 C pz 56 4.936986 6 C px
41 -4.560733 4 C pz 24 -4.120744 3 C px
9 -3.991014 2 C px 71 3.796387 7 C px
26 -2.552360 3 C pz 73 2.344318 7 C pz
11 2.231404 2 C pz 121 -1.595795 13 N s
Vector 143 Occ=0.000000D+00 E= 1.158946D+00
MO Center= -2.0D-01, -1.0D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.493483 3 C s 214 1.815677 19 N pz
55 -1.708420 6 C s 85 -1.705919 8 C s
166 1.656532 16 N s 121 1.643319 13 N s
73 1.346573 7 C pz 9 1.273181 2 C px
211 -1.274458 19 N s 41 -1.181871 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.165773D+00
MO Center= 2.5D-01, -1.0D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -2.978736 7 C px 88 -2.940367 8 C pz
58 2.749102 6 C pz 121 -2.663525 13 N s
166 2.657050 16 N s 55 -2.375111 6 C s
85 2.384273 8 C s 9 1.923513 2 C px
56 -1.920925 6 C px 73 -1.846219 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184138D+00
MO Center= -1.1D+00, 6.9D-03, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.102750 3 C s 55 -0.782752 6 C s
85 -0.754145 8 C s 219 -0.755985 19 N dyz
211 -0.709485 19 N s 70 0.698117 7 C s
31 0.646490 3 C dyz 73 0.639597 7 C pz
214 0.625344 19 N pz 9 0.573557 2 C px
Vector 146 Occ=0.000000D+00 E= 1.218745D+00
MO Center= 1.7D-01, 4.8D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.877817 3 C s 121 -2.065354 13 N s
166 -2.066906 16 N s 38 -1.846194 4 C s
70 1.836674 7 C s 73 1.836062 7 C pz
8 -1.816480 2 C s 136 1.810888 14 O s
181 1.814244 17 O s 151 1.611548 15 O s
Vector 147 Occ=0.000000D+00 E= 1.252396D+00
MO Center= -5.9D-01, 5.9D-02, 9.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.789265 3 C px 8 -4.188036 2 C s
38 4.187343 4 C s 26 2.960137 3 C pz
41 1.737951 4 C pz 212 -1.472887 19 N px
9 1.450583 2 C px 136 1.033993 14 O s
181 -1.029283 17 O s 11 -0.983965 2 C pz
Vector 148 Occ=0.000000D+00 E= 1.279424D+00
MO Center= -1.5D-01, 7.9D-03, 2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.912888 6 C s 85 -2.917398 8 C s
8 2.605318 2 C s 38 -2.606311 4 C s
39 -2.429760 4 C px 86 2.086011 8 C px
11 -1.894576 2 C pz 56 1.799473 6 C px
121 -1.704692 13 N s 166 1.705901 16 N s
Vector 149 Occ=0.000000D+00 E= 1.287359D+00
MO Center= -1.0D+00, -2.9D-02, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.851703 2 C s 38 -1.849498 4 C s
86 1.410724 8 C px 85 -1.238588 8 C s
55 1.231804 6 C s 24 -1.176792 3 C px
39 -1.142975 4 C px 58 1.116347 6 C pz
121 -1.000400 13 N s 166 0.996382 16 N s
Vector 150 Occ=0.000000D+00 E= 1.297766D+00
MO Center= 2.2D-01, -1.4D-03, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.240689 9 C s 211 -2.244720 19 N s
23 2.165435 3 C s 73 2.022179 7 C pz
26 1.785119 3 C pz 151 1.324499 15 O s
196 1.328713 18 O s 71 -1.257731 7 C px
214 1.171357 19 N pz 24 -1.088327 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319761D+00
MO Center= 2.8D-01, 5.4D-02, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.670867 19 N s 26 -2.387264 3 C pz
24 1.470473 3 C px 39 -1.441199 4 C px
11 1.226560 2 C pz 9 0.773765 2 C px
136 0.724079 14 O s 181 0.726350 17 O s
88 -0.690357 8 C pz 56 0.622556 6 C px
Vector 152 Occ=0.000000D+00 E= 1.328260D+00
MO Center= 6.4D-01, -5.4D-02, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.161015 7 C s 55 -1.534870 6 C s
85 -1.518850 8 C s 136 -1.451871 14 O s
181 -1.451156 17 O s 121 1.430904 13 N s
166 1.436724 16 N s 100 1.360881 9 C s
88 0.973492 8 C pz 23 -0.822925 3 C s
Vector 153 Occ=0.000000D+00 E= 1.330659D+00
MO Center= 4.8D-01, 8.0D-02, -7.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.253494 2 C s 38 -2.251345 4 C s
24 -1.256156 3 C px 85 -1.214881 8 C s
55 1.200860 6 C s 151 -1.026270 15 O s
196 1.030173 18 O s 121 0.977986 13 N s
166 -0.964507 16 N s 56 -0.924655 6 C px
Vector 154 Occ=0.000000D+00 E= 1.340355D+00
MO Center= -7.0D-01, 3.5D-02, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.605414 4 C dxy 86 0.586242 8 C px
58 0.575980 6 C pz 28 -0.567355 3 C dxy
13 0.558409 2 C dxy 216 0.426343 19 N dxy
136 -0.418309 14 O s 181 0.411679 17 O s
16 0.401898 2 C dyz 75 0.365341 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.378109D+00
MO Center= -1.7D-01, 4.8D-02, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.859614 7 C s 26 -3.898825 3 C pz
211 3.753221 19 N s 56 -2.603366 6 C px
24 2.415010 3 C px 73 2.240940 7 C pz
86 1.949522 8 C px 88 1.955676 8 C pz
8 -1.758101 2 C s 38 -1.755449 4 C s
Vector 156 Occ=0.000000D+00 E= 1.382907D+00
MO Center= 1.4D-01, 2.6D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.572634 2 C s 38 -3.575011 4 C s
24 -2.858806 3 C px 136 2.088175 14 O s
181 -2.089035 17 O s 26 -1.771890 3 C pz
9 -1.467264 2 C px 121 -1.294177 13 N s
166 1.292086 16 N s 71 -1.249866 7 C px
Vector 157 Occ=0.000000D+00 E= 1.444791D+00
MO Center= 4.9D-01, -2.0D-01, -8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.662723 8 C px 58 3.006523 6 C pz
151 -2.734629 15 O s 196 2.736145 18 O s
56 2.195477 6 C px 122 2.074579 13 N px
169 2.057125 16 N pz 8 1.802775 2 C s
38 -1.800919 4 C s 39 -1.732964 4 C px
Vector 158 Occ=0.000000D+00 E= 1.448651D+00
MO Center= -6.7D-01, 1.7D-02, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.228368 3 C s 211 -3.115720 19 N s
226 2.893047 20 O s 241 2.895078 21 O s
100 -1.936399 9 C s 9 1.739904 2 C px
41 -1.634809 4 C pz 8 -1.478120 2 C s
38 -1.475813 4 C s 26 -1.326797 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.488334D+00
MO Center= 2.5D-01, 3.9D-02, -3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.927552 8 C pz 58 2.724475 6 C pz
136 -2.705025 14 O s 181 2.704284 17 O s
8 2.664833 2 C s 38 -2.667213 4 C s
124 2.518590 13 N pz 167 2.262468 16 N px
56 -1.896090 6 C px 151 1.891609 15 O s
Vector 160 Occ=0.000000D+00 E= 1.513174D+00
MO Center= 6.4D-01, 4.7D-03, -1.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.455964 9 C s 70 -3.392902 7 C s
73 3.081389 7 C pz 136 -2.526252 14 O s
181 -2.523693 17 O s 58 -2.447632 6 C pz
71 -1.913281 7 C px 86 1.881491 8 C px
167 -1.803245 16 N px 88 -1.696878 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.548690D+00
MO Center= 5.7D-01, -1.5D-01, -9.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.621943 7 C s 56 -3.568445 6 C px
73 2.939549 7 C pz 88 2.920824 8 C pz
151 -2.542064 15 O s 196 -2.543820 18 O s
100 2.158265 9 C s 86 2.142328 8 C px
55 -2.076136 6 C s 85 -2.076135 8 C s
Vector 162 Occ=0.000000D+00 E= 1.566504D+00
MO Center= -1.8D-01, -6.9D-02, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.655188 3 C s 211 -1.968441 19 N s
100 1.894072 9 C s 8 -1.487481 2 C s
38 -1.488919 4 C s 226 1.331275 20 O s
241 1.330961 21 O s 73 1.119340 7 C pz
70 -1.112696 7 C s 26 -0.849694 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.596991D+00
MO Center= -1.2D+00, 5.4D-02, 1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.962715 3 C px 212 -5.151807 19 N px
8 -4.995456 2 C s 38 4.934393 4 C s
226 4.693202 20 O s 241 -4.692954 21 O s
26 3.672793 3 C pz 214 -3.182463 19 N pz
9 2.265545 2 C px 41 2.171266 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604255D+00
MO Center= -9.1D-01, 6.9D-02, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.165137 4 C s 8 1.922821 2 C s
23 -1.627557 3 C s 55 -1.510935 6 C s
85 -1.498712 8 C s 196 1.179651 18 O s
151 1.120116 15 O s 58 -1.099959 6 C pz
39 1.057651 4 C px 11 -1.048851 2 C pz
Vector 165 Occ=0.000000D+00 E= 1.607545D+00
MO Center= -1.4D-01, 6.1D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.188328 2 C s 38 3.127153 4 C s
55 -2.877612 6 C s 85 -2.879157 8 C s
23 -2.720090 3 C s 58 -1.940340 6 C pz
39 1.910473 4 C px 11 -1.866793 2 C pz
86 1.654436 8 C px 151 1.459396 15 O s
Vector 166 Occ=0.000000D+00 E= 1.618819D+00
MO Center= 2.1D-02, -2.4D-02, -3.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.168136 4 C s 8 1.146938 2 C s
24 -1.023419 3 C px 26 -0.640155 3 C pz
212 0.617703 19 N px 71 -0.614209 7 C px
58 0.527385 6 C pz 86 0.408697 8 C px
226 -0.398685 20 O s 73 -0.389216 7 C pz
Vector 167 Occ=0.000000D+00 E= 1.625992D+00
MO Center= 1.0D-01, 3.4D-02, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.834683 6 C s 85 2.834252 8 C s
73 -2.426956 7 C pz 8 -2.202683 2 C s
38 -2.202005 4 C s 100 -2.013938 9 C s
23 1.920645 3 C s 211 1.907511 19 N s
86 -1.803205 8 C px 58 1.619402 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.651821D+00
MO Center= -3.3D-01, -4.9D-02, 5.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.208764 3 C px 38 1.508650 4 C s
8 -1.483388 2 C s 26 1.368081 3 C pz
41 1.044150 4 C pz 121 -0.854308 13 N s
166 0.842827 16 N s 212 -0.799610 19 N px
9 0.790773 2 C px 11 -0.766262 2 C pz
Vector 169 Occ=0.000000D+00 E= 1.658213D+00
MO Center= 2.8D-01, -5.0D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.740036 7 C pz 100 4.055617 9 C s
55 -3.077829 6 C s 85 -3.072051 8 C s
71 -2.955263 7 C px 86 2.934188 8 C px
58 -2.595411 6 C pz 8 1.861870 2 C s
38 1.837581 4 C s 23 -1.515859 3 C s
Vector 170 Occ=0.000000D+00 E= 1.665956D+00
MO Center= 1.9D-01, 4.6D-02, -3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.496131 6 C px 88 1.381101 8 C pz
71 1.366217 7 C px 136 1.094865 14 O s
181 -1.092672 17 O s 121 -0.940143 13 N s
166 0.934480 16 N s 169 0.887919 16 N pz
73 0.864169 7 C pz 151 -0.807265 15 O s
Vector 171 Occ=0.000000D+00 E= 1.689244D+00
MO Center= 3.2D-01, 3.3D-01, -4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.251781 6 C s 85 4.250366 8 C s
8 -3.853885 2 C s 38 -3.848719 4 C s
70 -3.624775 7 C s 23 3.227836 3 C s
39 -2.528761 4 C px 11 2.365238 2 C pz
73 -2.324155 7 C pz 86 -2.162617 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705834D+00
MO Center= -1.8D+00, 3.7D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.189904 21 O dyz 231 1.140512 20 O dxy
234 -0.376525 20 O dyz 88 0.304185 8 C pz
56 0.301621 6 C px 181 -0.219445 17 O s
136 0.214562 14 O s 121 -0.211892 13 N s
166 0.209074 16 N s 71 0.203456 7 C px
Vector 173 Occ=0.000000D+00 E= 1.722949D+00
MO Center= 5.9D-01, -1.0D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.676329 3 C px 41 1.225945 4 C pz
9 1.068054 2 C px 26 1.043646 3 C pz
212 -1.043716 19 N px 226 0.940541 20 O s
241 -0.936318 21 O s 88 -0.845607 8 C pz
58 0.687901 6 C pz 71 -0.648675 7 C px
Vector 174 Occ=0.000000D+00 E= 1.728348D+00
MO Center= 5.5D-01, -2.1D-01, -9.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.992162 7 C s 56 -1.889497 6 C px
211 1.743081 19 N s 88 1.673975 8 C pz
73 1.252318 7 C pz 26 -0.932147 3 C pz
86 0.863186 8 C px 71 -0.773481 7 C px
55 -0.759512 6 C s 85 -0.761484 8 C s
Vector 175 Occ=0.000000D+00 E= 1.742977D+00
MO Center= 3.8D-01, 5.0D-02, -6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.192721 7 C px 226 -0.974547 20 O s
241 0.974263 21 O s 136 0.921448 14 O s
181 -0.920195 17 O s 212 0.913564 19 N px
86 -0.880534 8 C px 58 -0.857933 6 C pz
151 -0.762198 15 O s 196 0.760122 18 O s
Vector 176 Occ=0.000000D+00 E= 1.763096D+00
MO Center= 7.0D-01, -3.1D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.910130 9 C s 23 1.885444 3 C s
73 1.705352 7 C pz 70 -1.674929 7 C s
26 -1.442554 3 C pz 38 -1.403588 4 C s
8 -1.381767 2 C s 39 -1.225332 4 C px
71 -1.045986 7 C px 11 0.979109 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.767381D+00
MO Center= -4.4D-01, 1.2D-01, 7.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.694519 2 C s 38 -2.667717 4 C s
24 -1.618803 3 C px 58 1.468664 6 C pz
86 1.383653 8 C px 85 -1.257514 8 C s
55 1.239331 6 C s 39 -1.022404 4 C px
26 -0.985726 3 C pz 9 -0.784338 2 C px
Vector 178 Occ=0.000000D+00 E= 1.795451D+00
MO Center= -1.5D-02, 3.9D-02, 2.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.228552 2 C s 38 8.229320 4 C s
55 -8.084174 6 C s 85 -8.083562 8 C s
23 -7.413119 3 C s 39 5.718716 4 C px
26 5.651218 3 C pz 73 5.554213 7 C pz
11 -5.199664 2 C pz 70 5.155091 7 C s
Vector 179 Occ=0.000000D+00 E= 1.803558D+00
MO Center= 1.2D-01, 7.2D-02, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.578645 7 C px 55 1.154992 6 C s
85 -1.101311 8 C s 58 -1.045495 6 C pz
73 0.953963 7 C pz 86 -0.881322 8 C px
121 0.876104 13 N s 166 -0.862583 16 N s
88 0.635973 8 C pz 226 0.632487 20 O s
Vector 180 Occ=0.000000D+00 E= 1.808570D+00
MO Center= -7.0D-01, -5.0D-02, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.056159 4 C s 8 3.026209 2 C s
23 -2.712430 3 C s 85 -2.631220 8 C s
55 -2.603490 6 C s 70 2.145141 7 C s
39 1.959826 4 C px 11 -1.804478 2 C pz
58 -1.762458 6 C pz 26 1.749664 3 C pz
Vector 181 Occ=0.000000D+00 E= 1.834815D+00
MO Center= 5.9D-01, -1.8D-01, -9.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.843207 7 C px 88 3.612293 8 C pz
58 -3.444972 6 C pz 73 2.362763 7 C pz
56 2.315284 6 C px 8 -2.070122 2 C s
86 -2.069802 8 C px 38 2.046999 4 C s
121 1.609800 13 N s 166 -1.598235 16 N s
Vector 182 Occ=0.000000D+00 E= 1.838989D+00
MO Center= -9.1D-01, 4.5D-02, 1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.927957 3 C s 211 -2.731684 19 N s
55 2.635125 6 C s 85 2.639261 8 C s
73 -2.384521 7 C pz 8 -2.317386 2 C s
38 -2.325450 4 C s 70 -2.229461 7 C s
86 -2.133458 8 C px 58 2.049665 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842304D+00
MO Center= -4.8D-01, 1.3D-02, 7.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.118667 19 N s 8 2.001380 2 C s
38 1.998191 4 C s 70 1.807730 7 C s
26 1.687849 3 C pz 55 -1.675348 6 C s
85 -1.674328 8 C s 23 -1.556791 3 C s
39 1.462166 4 C px 11 -1.292481 2 C pz
Vector 184 Occ=0.000000D+00 E= 1.855566D+00
MO Center= 4.5D-01, 7.7D-02, -7.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.715328 7 C pz 70 2.671561 7 C s
86 2.618030 8 C px 121 -2.568767 13 N s
166 -2.568946 16 N s 58 -1.979384 6 C pz
56 -1.920986 6 C px 71 -1.670908 7 C px
23 -1.654026 3 C s 100 1.644006 9 C s
Vector 185 Occ=0.000000D+00 E= 1.859629D+00
MO Center= 6.2D-01, 3.7D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.550162 13 N s 166 -2.554351 16 N s
56 -1.733777 6 C px 86 -1.671490 8 C px
88 -1.098236 8 C pz 58 -1.012070 6 C pz
9 0.968301 2 C px 71 -0.923039 7 C px
136 -0.881540 14 O s 181 0.882129 17 O s
Vector 186 Occ=0.000000D+00 E= 1.896640D+00
MO Center= -9.2D-02, 3.0D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.195833 6 C px 88 1.104529 8 C pz
71 0.969626 7 C px 9 -0.720568 2 C px
169 0.627307 16 N pz 73 0.603752 7 C pz
41 -0.558475 4 C pz 85 -0.542548 8 C s
55 0.538978 6 C s 86 0.510460 8 C px
Vector 187 Occ=0.000000D+00 E= 1.903819D+00
MO Center= 4.0D-01, -1.1D-02, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.206350 7 C s 56 -1.444049 6 C px
211 1.327789 19 N s 86 1.130906 8 C px
88 1.042845 8 C pz 26 -0.993095 3 C pz
73 0.863464 7 C pz 122 0.767313 13 N px
169 -0.717486 16 N pz 41 0.690603 4 C pz
Vector 188 Occ=0.000000D+00 E= 1.943117D+00
MO Center= 2.7D-01, 1.7D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.504688 7 C s 73 4.097915 7 C pz
56 -3.544458 6 C px 86 3.239051 8 C px
71 -2.547665 7 C px 100 2.538318 9 C s
88 2.377286 8 C pz 23 -2.204238 3 C s
169 -2.143734 16 N pz 55 -2.015252 6 C s
Vector 189 Occ=0.000000D+00 E= 1.959049D+00
MO Center= 5.3D-01, -1.3D-01, -8.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.017777 2 C s 38 -2.025959 4 C s
167 1.944485 16 N px 136 -1.831550 14 O s
181 1.835118 17 O s 124 1.636359 13 N pz
24 -1.403737 3 C px 86 1.408751 8 C px
58 1.387703 6 C pz 122 1.241206 13 N px
Vector 190 Occ=0.000000D+00 E= 1.966508D+00
MO Center= -2.3D-01, -1.4D-02, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.574700 7 C s 8 -1.395737 2 C s
38 -1.380715 4 C s 214 -1.350832 19 N pz
58 1.335099 6 C pz 167 1.332084 16 N px
88 1.202068 8 C pz 136 1.129094 14 O s
181 1.118543 17 O s 23 -1.061218 3 C s
Vector 191 Occ=0.000000D+00 E= 1.983699D+00
MO Center= 4.7D-02, 3.4D-02, -7.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.827629 18 O s 151 1.817441 15 O s
212 -1.815962 19 N px 169 -1.804887 16 N pz
226 1.486554 20 O s 241 -1.491826 21 O s
122 -1.407743 13 N px 86 -1.165999 8 C px
58 -1.156726 6 C pz 214 -1.117563 19 N pz
Vector 192 Occ=0.000000D+00 E= 1.990428D+00
MO Center= -1.2D-01, -4.4D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.132174 3 C s 124 -1.952483 13 N pz
136 1.932512 14 O s 181 1.926957 17 O s
167 1.837871 16 N px 8 -1.678140 2 C s
38 -1.684143 4 C s 168 -1.523479 16 N py
123 -1.416862 13 N py 151 -1.390763 15 O s
Vector 193 Occ=0.000000D+00 E= 2.022471D+00
MO Center= 1.8D-01, 2.1D-02, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.066482 19 N px 226 -0.857329 20 O s
241 0.858761 21 O s 55 0.809882 6 C s
85 -0.807841 8 C s 90 0.791785 8 C dxy
8 0.771767 2 C s 38 -0.774414 4 C s
63 0.767419 6 C dyz 214 0.656756 19 N pz
Vector 194 Occ=0.000000D+00 E= 2.033577D+00
MO Center= -8.9D-01, 2.6D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.781448 19 N px 24 4.689078 3 C px
8 -3.771972 2 C s 38 3.766922 4 C s
226 3.666759 20 O s 241 -3.667225 21 O s
214 -2.956857 19 N pz 26 2.901401 3 C pz
9 2.252952 2 C px 41 1.939918 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.053002D+00
MO Center= 8.3D-02, -3.4D-02, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.156957 6 C pz 38 2.104214 4 C s
8 2.087109 2 C s 55 -2.069274 6 C s
73 2.078470 7 C pz 85 -2.062739 8 C s
100 2.017991 9 C s 86 1.876161 8 C px
23 -1.356322 3 C s 71 -1.287427 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066355D+00
MO Center= -6.3D-01, 1.9D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.924296 3 C pz 31 0.807368 3 C dyz
214 0.791567 19 N pz 70 0.741694 7 C s
246 0.640339 21 O dxy 211 -0.599297 19 N s
88 0.575623 8 C pz 85 0.559720 8 C s
24 -0.549005 3 C px 234 -0.551591 20 O dyz
Vector 197 Occ=0.000000D+00 E= 2.082923D+00
MO Center= 3.5D-01, -7.7D-03, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.488735 2 C s 38 -2.494023 4 C s
71 -1.971017 7 C px 212 1.895760 19 N px
56 -1.847704 6 C px 88 -1.800210 8 C pz
24 -1.697028 3 C px 226 -1.345462 20 O s
241 1.346450 21 O s 73 -1.234194 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.104112D+00
MO Center= 2.8D-01, -2.4D-02, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.366616 7 C pz 70 2.945274 7 C s
100 2.500071 9 C s 86 2.291744 8 C px
55 -2.264805 6 C s 85 -2.257501 8 C s
71 -2.089114 7 C px 121 -1.991493 13 N s
166 -1.990933 16 N s 56 -1.838274 6 C px
Vector 199 Occ=0.000000D+00 E= 2.125194D+00
MO Center= 2.3D-01, -1.1D-02, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.836808 7 C s 85 -0.657419 8 C s
55 -0.650217 6 C s 38 0.556299 4 C s
16 -0.546234 2 C dyz 63 -0.541495 6 C dyz
8 0.536566 2 C s 107 -0.519780 9 C dyy
43 0.513422 4 C dxy 90 0.498791 8 C dxy
Vector 200 Occ=0.000000D+00 E= 2.145959D+00
MO Center= 1.2D-01, 6.1D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.591457 7 C px 88 2.099132 8 C pz
55 1.824877 6 C s 85 -1.829151 8 C s
8 -1.687294 2 C s 38 1.691313 4 C s
56 1.668754 6 C px 73 1.606322 7 C pz
58 -1.353453 6 C pz 28 0.855762 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.175613D+00
MO Center= 5.3D-01, -2.1D-02, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.404659 7 C s 55 -1.929946 6 C s
85 -1.931175 8 C s 73 1.671726 7 C pz
56 -1.194177 6 C px 100 1.166155 9 C s
23 -1.036018 3 C s 71 -1.035618 7 C px
88 0.935746 8 C pz 86 0.817219 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231710D+00
MO Center= 7.7D-01, -6.6D-03, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.884106 19 N s 108 0.803503 9 C dyz
78 0.664894 7 C dyz 70 -0.656613 7 C s
100 0.581522 9 C s 26 -0.558412 3 C pz
169 0.461724 16 N pz 93 0.438468 8 C dyz
73 0.434981 7 C pz 105 -0.434237 9 C dxy
Vector 203 Occ=0.000000D+00 E= 2.235327D+00
MO Center= 2.0D-01, 4.1D-02, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.314191 13 N s 166 2.314106 16 N s
56 2.105651 6 C px 86 1.935180 8 C px
88 1.386213 8 C pz 71 1.242278 7 C px
58 1.112790 6 C pz 55 0.787768 6 C s
85 -0.787995 8 C s 9 -0.776015 2 C px
Vector 204 Occ=0.000000D+00 E= 2.274048D+00
MO Center= 7.1D-01, 5.8D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.716236 7 C px 88 -3.483088 8 C pz
8 3.378484 2 C s 38 -3.356621 4 C s
58 2.782692 6 C pz 56 -2.498386 6 C px
73 -2.294144 7 C pz 55 -2.259077 6 C s
85 2.243972 8 C s 121 -1.675802 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299956D+00
MO Center= -5.0D-01, 1.6D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.314814 2 C s 38 5.328721 4 C s
211 -4.330272 19 N s 26 4.214116 3 C pz
55 -3.207063 6 C s 85 -3.215110 8 C s
39 3.152328 4 C px 11 -3.097196 2 C pz
23 -2.721042 3 C s 24 -2.603163 3 C px
Vector 206 Occ=0.000000D+00 E= 2.326107D+00
MO Center= 4.8D-01, -6.0D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.648313 6 C px 71 1.467197 7 C px
88 1.286750 8 C pz 121 -1.203511 13 N s
166 1.206273 16 N s 86 1.109851 8 C px
9 -1.076823 2 C px 41 -1.006068 4 C pz
73 0.907588 7 C pz 24 -0.865667 3 C px
Vector 207 Occ=0.000000D+00 E= 2.333945D+00
MO Center= 9.1D-02, 6.7D-02, -1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.744610 7 C s 26 1.652424 3 C pz
211 -1.657398 19 N s 23 -1.356593 3 C s
9 -1.118394 2 C px 24 -1.026809 3 C px
39 0.963806 4 C px 8 0.888552 2 C s
38 0.885494 4 C s 41 0.762094 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.374042D+00
MO Center= -1.3D+00, 2.3D-02, 2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.135956 19 N dyz 70 -1.010357 7 C s
246 -0.813112 21 O dxy 31 0.759039 3 C dyz
231 0.756907 20 O dxy 216 -0.712699 19 N dxy
234 0.525492 20 O dyz 56 0.494826 6 C px
28 -0.473222 3 C dxy 88 -0.460931 8 C pz
Vector 209 Occ=0.000000D+00 E= 2.405746D+00
MO Center= 5.0D-01, 1.4D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.816881 13 N s 166 2.812238 16 N s
211 -2.401608 19 N s 70 -2.216105 7 C s
26 2.186201 3 C pz 86 -2.064365 8 C px
55 -1.580166 6 C s 56 1.576092 6 C px
85 -1.580099 8 C s 122 -1.555265 13 N px
Vector 210 Occ=0.000000D+00 E= 2.416875D+00
MO Center= -3.1D-01, 4.0D-02, 5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.088403 2 C s 38 -2.077657 4 C s
24 -1.981567 3 C px 121 1.657751 13 N s
166 -1.663712 16 N s 86 -1.338201 8 C px
26 -1.226560 3 C pz 122 -1.201266 13 N px
56 -1.162357 6 C px 169 -1.111175 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.470468D+00
MO Center= -3.1D-01, 2.5D-02, 5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.136017 3 C px 121 -1.137074 13 N s
166 1.137364 16 N s 86 1.040329 8 C px
58 0.996595 6 C pz 41 0.968546 4 C pz
11 -0.753141 2 C pz 26 0.708155 3 C pz
9 0.704272 2 C px 85 -0.643345 8 C s
Vector 212 Occ=0.000000D+00 E= 2.506141D+00
MO Center= 1.4D-01, 1.4D-02, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 2.892724 8 C s 38 2.694283 4 C s
55 -2.663590 6 C s 8 -2.438218 2 C s
56 1.405569 6 C px 121 -1.208618 13 N s
166 1.203064 16 N s 169 1.165791 16 N pz
122 1.120213 13 N px 11 1.002897 2 C pz
Vector 213 Occ=0.000000D+00 E= 2.506481D+00
MO Center= 2.6D-01, 3.1D-02, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.331263 7 C s 88 2.140348 8 C pz
56 -1.946957 6 C px 8 -1.529892 2 C s
73 1.513769 7 C pz 55 -1.445169 6 C s
38 -1.033145 4 C s 71 -0.934541 7 C px
85 -0.906160 8 C s 124 -0.866382 13 N pz
Vector 214 Occ=0.000000D+00 E= 2.524567D+00
MO Center= 5.4D-01, -8.7D-02, -8.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.696391 7 C s 56 -1.515509 6 C px
55 -1.446004 6 C s 85 -1.441956 8 C s
86 1.360128 8 C px 73 1.338595 7 C pz
88 1.022343 8 C pz 71 -0.831537 7 C px
23 -0.755712 3 C s 58 -0.757152 6 C pz
Vector 215 Occ=0.000000D+00 E= 2.545799D+00
MO Center= 5.3D-01, -6.2D-02, -8.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.180889 6 C pz 71 -1.063500 7 C px
88 -0.960024 8 C pz 55 -0.858344 6 C s
85 0.859846 8 C s 86 0.840069 8 C px
136 -0.787865 14 O s 181 0.787989 17 O s
167 0.780608 16 N px 121 -0.749620 13 N s
Vector 216 Occ=0.000000D+00 E= 2.549822D+00
MO Center= 3.2D-01, 2.4D-02, -5.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.196977 3 C px 8 -1.633793 2 C s
9 1.626933 2 C px 38 1.633845 4 C s
41 1.577025 4 C pz 26 1.359134 3 C pz
56 -1.201819 6 C px 86 -0.896680 8 C px
88 -0.898460 8 C pz 212 -0.881373 19 N px
Vector 217 Occ=0.000000D+00 E= 2.580804D+00
MO Center= -1.3D+00, 2.7D-02, 2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.343403 19 N dxy 246 1.039910 21 O dxy
234 0.971194 20 O dyz 219 0.831715 19 N dyz
8 -0.699165 2 C s 38 0.669428 4 C s
28 -0.614661 3 C dxy 46 -0.539107 4 C dyz
13 -0.500107 2 C dxy 55 -0.502047 6 C s
Vector 218 Occ=0.000000D+00 E= 2.592441D+00
MO Center= -6.3D-01, 1.5D-02, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.852502 3 C s 214 2.044884 19 N pz
26 1.376044 3 C pz 41 -1.327782 4 C pz
211 -1.331808 19 N s 212 -1.264328 19 N px
9 1.168007 2 C px 56 1.122217 6 C px
100 -1.001396 9 C s 226 -0.961958 20 O s
Vector 219 Occ=0.000000D+00 E= 2.620416D+00
MO Center= 1.0D-01, -4.9D-02, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.901205 7 C s 23 3.531800 3 C s
8 -2.741007 2 C s 38 -2.746815 4 C s
56 -2.172901 6 C px 88 2.046498 8 C pz
73 1.949451 7 C pz 26 -1.632041 3 C pz
55 -1.607365 6 C s 85 -1.611622 8 C s
Vector 220 Occ=0.000000D+00 E= 2.687272D+00
MO Center= 6.9D-02, 1.5D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.715585 2 C s 38 -5.711172 4 C s
24 -3.419753 3 C px 55 2.906151 6 C s
85 -2.908774 8 C s 58 2.196190 6 C pz
26 -2.114209 3 C pz 86 2.059151 8 C px
39 -2.043473 4 C px 9 -1.671344 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714128D+00
MO Center= 1.8D-01, 2.9D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.943019 6 C s 85 3.940875 8 C s
70 -3.516129 7 C s 23 3.259539 3 C s
8 -2.922854 2 C s 38 -2.925637 4 C s
121 2.429215 13 N s 166 2.427047 16 N s
39 -2.019288 4 C px 73 -1.891505 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.739066D+00
MO Center= 7.7D-01, -3.5D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.295682 13 N s 166 -3.300541 16 N s
151 -2.533888 15 O s 196 2.534501 18 O s
8 -1.942498 2 C s 38 1.937193 4 C s
24 1.330102 3 C px 136 -1.108594 14 O s
181 1.113534 17 O s 199 1.018461 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.751556D+00
MO Center= -2.1D-01, 2.5D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.634795 6 C s 85 3.635699 8 C s
211 3.353442 19 N s 8 -3.032528 2 C s
38 -3.032060 4 C s 70 -2.666197 7 C s
23 2.328976 3 C s 121 -2.059705 13 N s
166 -2.053817 16 N s 39 -1.960350 4 C px
Vector 224 Occ=0.000000D+00 E= 2.764896D+00
MO Center= 7.0D-01, -3.0D-01, -1.2D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.599776 15 O s 196 2.598045 18 O s
8 -2.075137 2 C s 38 -2.071087 4 C s
124 1.504440 13 N pz 168 1.467885 16 N py
136 -1.438726 14 O s 181 -1.435437 17 O s
123 1.425642 13 N py 211 1.303024 19 N s
Vector 225 Occ=0.000000D+00 E= 2.774470D+00
MO Center= -1.6D+00, 1.3D-02, 2.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.528364 19 N px 226 -3.498411 20 O s
241 3.492717 21 O s 214 2.183000 19 N pz
242 1.883755 21 O px 229 1.745254 20 O pz
24 -1.276204 3 C px 232 -1.028007 20 O dxz
245 0.999755 21 O dxx 222 0.912188 20 O s
Vector 226 Occ=0.000000D+00 E= 2.784649D+00
MO Center= 3.0D-01, 1.6D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.423464 4 C s 8 2.411349 2 C s
136 2.347938 14 O s 181 -2.347144 17 O s
151 -1.597001 15 O s 196 1.601856 18 O s
124 -1.520238 13 N pz 212 1.491581 19 N px
168 1.460729 16 N py 123 -1.403301 13 N py
Vector 227 Occ=0.000000D+00 E= 2.809619D+00
MO Center= -6.7D-01, 1.8D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.705809 3 C s 70 -5.414811 7 C s
55 4.895291 6 C s 85 4.894927 8 C s
211 -4.688298 19 N s 8 -4.142618 2 C s
38 -4.143779 4 C s 73 -2.544949 7 C pz
86 -2.296299 8 C px 39 -2.146424 4 C px
Vector 228 Occ=0.000000D+00 E= 2.873363D+00
MO Center= 2.1D-01, 5.8D-02, -3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.502344 3 C s 8 -2.928243 2 C s
38 -2.926587 4 C s 55 1.892336 6 C s
85 1.892237 8 C s 211 -1.528460 19 N s
58 1.442280 6 C pz 39 -1.420418 4 C px
11 1.291026 2 C pz 86 -1.230427 8 C px
Vector 229 Occ=0.000000D+00 E= 2.892847D+00
MO Center= 3.1D-01, -7.3D-02, -5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.372347 4 C s 8 1.363376 2 C s
129 0.846783 13 N dyz 172 0.836454 16 N dxz
24 -0.826757 3 C px 171 0.798193 16 N dxy
88 -0.753852 8 C pz 212 0.749086 19 N px
125 -0.684274 13 N dxx 56 -0.665444 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900054D+00
MO Center= -7.7D-01, 1.0D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.385567 6 C s 85 6.385827 8 C s
70 -5.750240 7 C s 8 -5.472315 2 C s
38 -5.471167 4 C s 23 4.833791 3 C s
39 -3.540325 4 C px 73 -3.330373 7 C pz
11 3.247995 2 C pz 26 -3.017621 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.993219D+00
MO Center= -1.7D-01, 6.4D-02, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.663333 2 C s 38 -1.664558 4 C s
71 -1.359954 7 C px 88 -1.359474 8 C pz
56 -1.020289 6 C px 58 0.999211 6 C pz
73 -0.842246 7 C pz 172 -0.763297 16 N dxz
91 0.743600 8 C dxz 24 -0.729585 3 C px
Vector 232 Occ=0.000000D+00 E= 3.001921D+00
MO Center= -2.4D-01, -4.6D-02, 3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.251727 7 C s 23 3.231564 3 C s
55 1.610132 6 C s 85 1.609315 8 C s
56 1.338602 6 C px 73 -1.254684 7 C pz
8 -1.221303 2 C s 38 -1.222595 4 C s
211 -1.188260 19 N s 217 -1.127497 19 N dxz
Vector 233 Occ=0.000000D+00 E= 3.070137D+00
MO Center= -2.5D-01, 4.5D-03, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.328637 3 C px 41 1.300912 4 C pz
9 1.224507 2 C px 88 -1.222197 8 C pz
56 -1.127339 6 C px 71 -1.101824 7 C px
91 1.069896 8 C dxz 44 1.061927 4 C dxz
26 0.821949 3 C pz 73 -0.681487 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.270219D+00
MO Center= -1.3D-01, 1.3D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.898353 2 C s 38 2.898477 4 C s
23 -2.726116 3 C s 55 -2.702617 6 C s
85 -2.702539 8 C s 70 2.082833 7 C s
73 1.676907 7 C pz 39 1.648076 4 C px
86 1.626885 8 C px 58 -1.491126 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.555155D+00
MO Center= -5.1D-01, 1.3D-01, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.824554 20 O s 241 2.820750 21 O s
136 2.680020 14 O s 181 2.671805 17 O s
55 -1.483264 6 C s 85 -1.485547 8 C s
151 1.465948 15 O s 196 1.460973 18 O s
211 -1.292997 19 N s 214 -1.273298 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.592988D+00
MO Center= 6.8D-01, -4.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.053538 14 O s 181 -3.066466 17 O s
151 2.960364 15 O s 196 -2.970243 18 O s
121 -1.560940 13 N s 166 1.566052 16 N s
122 -1.535401 13 N px 169 -1.276573 16 N pz
58 -1.118213 6 C pz 86 -1.076882 8 C px
Vector 237 Occ=0.000000D+00 E= 3.631026D+00
MO Center= -2.8D-01, 4.8D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.962883 20 O s 241 2.969348 21 O s
136 -2.394932 14 O s 181 -2.387899 17 O s
211 -2.029831 19 N s 151 -1.973012 15 O s
196 -1.961485 18 O s 121 1.745969 13 N s
166 1.740826 16 N s 214 -1.083445 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.712106D+00
MO Center= 6.6D-01, -4.2D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.250056 17 O s 136 4.203827 14 O s
196 4.194301 18 O s 151 -4.141147 15 O s
124 -2.250201 13 N pz 167 -1.864810 16 N px
168 1.872851 16 N py 123 -1.762041 13 N py
169 1.179322 16 N pz 182 -1.126282 17 O px
Vector 239 Occ=0.000000D+00 E= 3.720449D+00
MO Center= 5.7D-01, -1.9D-01, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.798904 15 O s 196 3.735241 18 O s
136 -3.387485 14 O s 181 -3.320066 17 O s
124 2.009755 13 N pz 211 -1.776558 19 N s
167 -1.743715 16 N px 168 1.569029 16 N py
123 1.498344 13 N py 241 1.452855 21 O s
Vector 240 Occ=0.000000D+00 E= 3.730563D+00
MO Center= -2.6D-01, 9.7D-03, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.656706 19 N s 151 2.178952 15 O s
196 2.187555 18 O s 226 -1.831727 20 O s
241 -1.826547 21 O s 181 -1.803927 17 O s
136 -1.788073 14 O s 121 1.586154 13 N s
166 1.589170 16 N s 8 -1.438079 2 C s
Vector 241 Occ=0.000000D+00 E= 3.799417D+00
MO Center= -2.7D-02, -2.0D-03, 4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.666737 20 O s 241 -3.665933 21 O s
121 2.827154 13 N s 166 -2.824998 16 N s
212 -2.622718 19 N px 86 -2.283035 8 C px
24 1.899273 3 C px 56 -1.842583 6 C px
8 -1.645490 2 C s 38 1.644656 4 C s
Vector 242 Occ=0.000000D+00 E= 3.850368D+00
MO Center= -7.6D-01, -2.2D-03, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.739677 19 N s 26 -2.968794 3 C pz
86 1.993978 8 C px 121 -1.964964 13 N s
166 -1.961946 16 N s 214 -1.953128 19 N pz
24 1.838198 3 C px 73 1.668394 7 C pz
70 1.633283 7 C s 215 -1.596453 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.881963D+00
MO Center= -1.2D+00, 3.2D-02, 2.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.713172 20 O s 241 -6.713910 21 O s
212 -4.935797 19 N px 24 3.697035 3 C px
214 -3.052684 19 N pz 26 2.288427 3 C pz
242 -2.230716 21 O px 229 -2.109229 20 O pz
41 1.997417 4 C pz 9 1.773774 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958488D+00
MO Center= -5.2D-02, 1.7D-02, 8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.335443 7 C s 4 1.321469 2 C s
34 1.321489 4 C s 19 1.137322 3 C s
51 1.135479 6 C s 81 1.135431 8 C s
77 -0.830539 7 C dyy 74 -0.793471 7 C dxx
15 -0.788709 2 C dyy 45 -0.788719 4 C dyy
Vector 245 Occ=0.000000D+00 E= 4.009591D+00
MO Center= -2.1D-01, 1.0D-02, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.748142 2 C s 34 -1.747414 4 C s
12 -1.151975 2 C dxx 47 1.118505 4 C dzz
51 -1.116721 6 C s 81 1.116397 8 C s
42 1.101459 4 C dxx 151 1.094859 15 O s
196 -1.093988 18 O s 15 -1.081482 2 C dyy
Vector 246 Occ=0.000000D+00 E= 4.017485D+00
MO Center= 1.6D-01, 1.0D-02, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.809173 7 C s 19 -1.398479 3 C s
74 -1.135236 7 C dxx 79 -1.126726 7 C dzz
77 -1.091937 7 C dyy 151 -1.066725 15 O s
196 -1.067362 18 O s 4 -0.956744 2 C s
34 -0.957997 4 C s 8 -0.943804 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171095D+00
MO Center= 9.8D-01, 1.4D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.111992 9 C s 96 2.191845 9 C s
109 -1.598522 9 C dzz 104 -1.558521 9 C dxx
107 -1.562906 9 C dyy 73 1.432297 7 C pz
26 -1.263886 3 C pz 56 -1.251111 6 C px
70 1.162812 7 C s 86 1.153463 8 C px
Vector 248 Occ=0.000000D+00 E= 4.255545D+00
MO Center= 7.3D-02, 1.5D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.868761 2 C s 38 -1.868414 4 C s
51 1.665453 6 C s 81 -1.665284 8 C s
55 1.350664 6 C s 85 -1.350487 8 C s
64 -1.303801 6 C dzz 94 1.308234 8 C dzz
59 -1.267360 6 C dxx 89 1.260909 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.306800D+00
MO Center= -3.9D-02, 2.4D-02, 6.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.972067 3 C s 19 1.720044 3 C s
8 -1.668305 2 C s 38 -1.668857 4 C s
70 1.651722 7 C s 66 1.433247 7 C s
27 -1.394184 3 C dxx 32 -1.356688 3 C dzz
26 -1.224558 3 C pz 100 -1.220536 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600842D+00
MO Center= 1.1D-02, 1.5D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.162775 2 C s 38 3.162741 4 C s
23 -3.140302 3 C s 70 3.154541 7 C s
55 -3.123671 6 C s 85 -3.123451 8 C s
39 1.426099 4 C px 26 1.303906 3 C pz
11 -1.251277 2 C pz 86 1.146185 8 C px
center of mass
--------------
x = -0.03052702 y = 0.00216117 z = 0.04942142
moments of inertia (a.u.)
------------------
3472.616007224784 193.834889042930 95.923557053482
193.834889042930 6579.688482339677 -63.473508145297
95.923557053482 -63.473508145297 3361.965685954478
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 0.311538 0.237089 0.237089 -0.162641
1 0 1 0 0.023570 -0.236684 -0.236684 0.496938
1 0 0 1 -0.501447 -0.397018 -0.397018 0.292589
2 2 0 0 -77.075050 -862.829684 -862.829684 1648.584319
2 1 1 0 1.808773 49.549144 49.549144 -97.289514
2 1 0 1 -2.162680 32.294378 32.294378 -66.751436
2 0 2 0 -65.208376 -65.887242 -65.887242 66.566107
2 0 1 1 -1.828334 -16.395670 -16.395670 30.963007
2 0 0 2 -75.158479 -898.883422 -898.883422 1722.608366
Line search:
step= 1.00 grad=-7.4D-05 hess= 2.5D-05 energy= -884.156891 mode=downhill
new step= 1.46 predicted energy= -884.156896
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.08732013 -0.03454776 2.35381940
2 C 6.0000 0.56891612 -0.02032855 1.39290867
3 C 6.0000 -0.82271382 0.02693050 1.33196917
4 C 6.0000 -1.49811211 0.08393302 0.11411402
5 H 1.0000 -2.58747026 0.15075532 0.08038416
6 C 6.0000 -0.74087328 0.05807849 -1.05957526
7 C 6.0000 0.67402888 -0.00160831 -1.08967089
8 C 6.0000 1.27932881 -0.04377329 0.19025621
9 C 6.0000 1.46827462 0.04937176 -2.36910766
10 H 1.0000 1.65195883 -0.97051450 -2.74823171
11 H 1.0000 0.92496560 0.59637203 -3.15282188
12 H 1.0000 2.44886279 0.52022660 -2.20979274
13 N 7.0000 2.75593506 -0.12947969 0.32454081
14 O 8.0000 3.27013825 0.51720645 1.24573682
15 O 8.0000 3.35400322 -0.86259651 -0.47498710
16 N 7.0000 -1.52237363 0.08626933 -2.32220001
17 O 8.0000 -2.52606717 0.80983005 -2.34017360
18 O 8.0000 -1.12737201 -0.63684715 -3.24708415
19 N 7.0000 -1.60266790 0.03337187 2.59317473
20 O 8.0000 -0.96048655 -0.01358363 3.65050145
21 O 8.0000 -2.83525217 0.08564968 2.49062334
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.1491206839
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.1612018702 0.5788515319 0.2915197268
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 713.0
Time prior to 1st pass: 713.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1568774930 -1.98D+03 7.23D-05 1.26D-04 721.7
d= 0,ls=0.0,diis 2 -884.1569099359 -3.24D-05 1.71D-05 5.28D-06 730.3
d= 0,ls=0.0,diis 3 -884.1569076887 2.25D-06 1.78D-05 2.72D-05 739.0
d= 0,ls=0.0,diis 4 -884.1569096371 -1.95D-06 7.27D-06 8.51D-06 748.2
d= 0,ls=0.0,diis 5 -884.1569104900 -8.53D-07 1.69D-06 4.30D-07 756.8
Total DFT energy = -884.156910490030
One electron energy = -3375.670498794274
Coulomb energy = 1510.119834489640
Exchange-Corr. energy = -110.755366869343
Nuclear repulsion energy = 1092.149120683948
Numeric. integr. density = 116.000018455487
Total iterative time = 43.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883601D+01
MO Center= -1.1D+00, -6.4D-01, -3.2D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992198 18 O s 192 0.026910 18 O s
146 0.025553 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883599D+01
MO Center= 3.4D+00, -8.6D-01, -4.8D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992199 15 O s 147 0.026911 15 O s
191 -0.025564 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883531D+01
MO Center= 3.3D+00, 5.2D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992487 14 O s 132 0.026946 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883529D+01
MO Center= -2.5D+00, 8.1D-01, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992487 17 O s 177 0.026946 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883122D+01
MO Center= -2.8D+00, 8.6D-02, 2.5D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992434 21 O s 237 0.026811 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883121D+01
MO Center= -9.6D-01, -1.4D-02, 3.7D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992435 20 O s 222 0.026814 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425767D+01
MO Center= 2.8D+00, -1.3D-01, 3.2D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992450 13 N s 117 0.036265 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425767D+01
MO Center= -1.5D+00, 8.6D-02, -2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992450 16 N s 162 0.036265 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425524D+01
MO Center= -1.6D+00, 3.3D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001012D+01
MO Center= -4.8D-01, 4.5D-02, -9.0D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.926011 6 C s 80 0.356471 8 C s
51 0.049597 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001011D+01
MO Center= 1.0D+00, -3.1D-02, 2.9D-02, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.926080 8 C s 50 -0.356651 6 C s
81 0.049565 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000520D+01
MO Center= -8.2D-01, 2.7D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053250 3 C s
Vector 13 Occ=2.000000D+00 E=-9.999702D+00
MO Center= 6.7D-01, -1.6D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992312 7 C s 66 0.053220 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979080D+00
MO Center= -1.5D+00, 8.4D-02, 1.2D-01, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.990383 4 C s 3 -0.063006 2 C s
34 0.053627 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979078D+00
MO Center= 5.6D-01, -2.0D-02, 1.4D+00, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.990384 2 C s 33 0.063024 4 C s
4 0.053642 2 C s 8 -0.025392 2 C s
Vector 16 Occ=2.000000D+00 E=-9.937341D+00
MO Center= 1.5D+00, 4.9D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053764 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153586D+00
MO Center= 7.1D-01, -3.4D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251353 13 N s 162 0.247461 16 N s
121 0.170543 13 N s 166 0.167737 16 N s
132 0.165679 14 O s 147 0.165226 15 O s
177 0.163076 17 O s 192 0.162682 18 O s
151 0.136896 15 O s 196 0.134797 18 O s
Vector 18 Occ=2.000000D+00 E=-1.153477D+00
MO Center= 6.4D-01, -3.0D-02, -1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.250090 16 N s 117 0.246178 13 N s
166 -0.180487 16 N s 121 0.177833 13 N s
177 -0.165477 17 O s 192 -0.165280 18 O s
132 0.162926 14 O s 147 0.162681 15 O s
181 -0.137320 17 O s 196 -0.136644 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149805D+00
MO Center= -1.7D+00, 3.5D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352925 19 N s 211 0.241444 19 N s
222 0.232184 20 O s 237 0.232210 21 O s
226 0.189950 20 O s 241 0.189981 21 O s
206 -0.164279 19 N s 238 0.129902 21 O px
225 -0.109865 20 O pz 221 -0.105824 20 O s
Vector 20 Occ=2.000000D+00 E=-9.925919D-01
MO Center= 8.1D-01, -4.1D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.227831 14 O s 147 -0.228051 15 O s
151 -0.216850 15 O s 177 0.217197 17 O s
192 -0.217329 18 O s 136 0.215535 14 O s
196 -0.206705 18 O s 181 0.205489 17 O s
120 0.184253 13 N pz 119 0.146539 13 N py
Vector 21 Occ=2.000000D+00 E=-9.924796D-01
MO Center= 5.8D-01, -3.1D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.228647 18 O s 177 -0.227495 17 O s
147 -0.217983 15 O s 132 0.216810 14 O s
196 0.216236 18 O s 181 -0.214784 17 O s
151 -0.206108 15 O s 136 0.204681 14 O s
120 0.175478 13 N pz 164 -0.153763 16 N py
Vector 22 Occ=2.000000D+00 E=-9.890971D-01
MO Center= -1.8D+00, 3.5D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314625 20 O s 241 -0.314615 21 O s
222 0.312823 20 O s 237 -0.312807 21 O s
208 0.277280 19 N px 210 0.171547 19 N pz
221 -0.141400 20 O s 236 0.141393 21 O s
238 -0.128536 21 O px 225 -0.118162 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.676606D-01
MO Center= -3.0D-02, 1.5D-02, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184929 6 C s 81 0.184934 8 C s
66 0.177807 7 C s 19 0.174549 3 C s
4 0.160522 2 C s 34 0.160521 4 C s
55 0.130954 6 C s 85 0.130951 8 C s
23 0.122876 3 C s 50 -0.095971 6 C s
Vector 24 Occ=2.000000D+00 E=-7.924300D-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
----- ------------ --------------- ----- ------------ ---------------
19 0.263102 3 C s 66 -0.191159 7 C s
210 -0.163538 19 N pz 23 0.162460 3 C s
18 -0.131943 3 C s 70 -0.118315 7 C s
211 0.114537 19 N s 51 -0.108448 6 C s
81 -0.108590 8 C s 4 0.102796 2 C s
Vector 25 Occ=2.000000D+00 E=-7.879240D-01
MO Center= 2.3D-01, 5.6D-03, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227719 6 C s 81 -0.227642 8 C s
118 0.180717 13 N px 165 0.154264 16 N pz
4 -0.149120 2 C s 34 0.149062 4 C s
55 0.140968 6 C s 85 -0.140920 8 C s
121 -0.114693 13 N s 166 0.114736 16 N s
Vector 26 Occ=2.000000D+00 E=-7.158613D-01
MO Center= 5.4D-01, 3.1D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.244357 9 C s 100 0.231504 9 C s
66 0.182778 7 C s 70 0.161647 7 C s
95 -0.130046 9 C s 52 0.118355 6 C px
210 -0.117691 19 N pz 211 0.115258 19 N s
118 0.110917 13 N px 84 -0.106238 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.837778D-01
MO Center= -2.1D-01, 2.6D-03, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.184657 19 N s 118 -0.177457 13 N px
210 -0.174994 19 N pz 82 0.172782 8 C px
22 0.163563 3 C pz 121 0.160475 13 N s
166 0.160447 16 N s 54 -0.153923 6 C pz
165 0.150171 16 N pz 207 0.150233 19 N s
Vector 28 Occ=2.000000D+00 E=-6.734213D-01
MO Center= -1.1D-01, -1.7D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236472 2 C s 34 -0.236491 4 C s
8 0.225204 2 C s 38 -0.225224 4 C s
20 0.169435 3 C px 121 -0.163126 13 N s
166 0.163159 16 N s 54 -0.161640 6 C pz
118 0.138729 13 N px 82 -0.133829 8 C px
Vector 29 Occ=2.000000D+00 E=-6.342839D-01
MO Center= 4.8D-01, 3.5D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.279142 9 C s 96 0.245923 9 C s
211 -0.190951 19 N s 66 -0.162297 7 C s
69 -0.157943 7 C pz 52 -0.156008 6 C px
8 0.151554 2 C s 38 0.151545 4 C s
70 -0.145835 7 C s 84 0.133980 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604751D-01
MO Center= 4.9D-01, 3.1D-02, -7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262047 13 N s 166 -0.261826 16 N s
136 -0.238525 14 O s 181 0.238337 17 O s
67 -0.193472 7 C px 151 -0.187675 15 O s
196 0.187479 18 O s 117 0.168810 13 N s
162 -0.168668 16 N s 55 0.164482 6 C s
Vector 31 Occ=2.000000D+00 E=-5.559729D-01
MO Center= -2.3D-01, -6.3D-02, 3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247891 19 N s 226 -0.200577 20 O s
241 -0.200548 21 O s 151 0.195772 15 O s
196 0.195978 18 O s 121 -0.188075 13 N s
166 -0.188370 16 N s 5 0.178997 2 C px
37 -0.169280 4 C pz 207 0.160604 19 N s
Vector 32 Occ=2.000000D+00 E=-5.286557D-01
MO Center= -7.4D-01, 4.5D-02, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.263911 20 O s 241 0.263925 21 O s
211 -0.225948 19 N s 210 -0.184753 19 N pz
238 -0.178021 21 O px 223 0.171962 20 O px
136 0.158140 14 O s 181 0.158106 17 O s
222 0.146745 20 O s 237 0.146767 21 O s
Vector 33 Occ=2.000000D+00 E=-5.238996D-01
MO Center= 2.8D-01, -5.9D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.173447 13 N pz 119 0.167969 13 N py
164 -0.165830 16 N py 20 0.164639 3 C px
37 -0.162703 4 C pz 84 -0.156494 8 C pz
165 0.148830 16 N pz 52 -0.145802 6 C px
5 -0.142027 2 C px 149 0.139179 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086669D-01
MO Center= 2.6D-01, -1.7D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.219872 13 N py 163 0.206122 16 N px
164 0.204526 16 N py 150 -0.163299 15 O pz
120 -0.162191 13 N pz 134 0.158293 14 O py
179 0.156849 17 O py 193 0.139015 18 O px
209 0.127011 19 N py 151 0.120657 15 O s
Vector 35 Occ=2.000000D+00 E=-5.025644D-01
MO Center= -1.5D+00, 4.7D-02, 2.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.473411 19 N py 213 0.244478 19 N py
239 0.239020 21 O py 224 0.236521 20 O py
21 0.131057 3 C py 243 0.122486 21 O py
228 0.121285 20 O py 163 -0.065816 16 N px
25 0.061331 3 C py 181 -0.061518 17 O s
Vector 36 Occ=2.000000D+00 E=-4.984067D-01
MO Center= 1.9D-01, 1.4D-02, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240104 13 N px 165 0.199663 16 N pz
82 -0.182417 8 C px 7 -0.173001 2 C pz
54 -0.169679 6 C pz 136 -0.146219 14 O s
181 0.145098 17 O s 163 0.136332 16 N px
35 -0.131819 4 C px 151 -0.132250 15 O s
Vector 37 Occ=2.000000D+00 E=-4.926421D-01
MO Center= 7.1D-02, 9.4D-02, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.205956 16 N py 119 0.197848 13 N py
136 -0.185882 14 O s 181 -0.185777 17 O s
135 -0.173434 14 O pz 178 0.165824 17 O px
23 -0.157818 3 C s 5 0.155167 2 C px
118 0.152637 13 N px 165 -0.143109 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.876310D-01
MO Center= 5.0D-01, -6.4D-02, -8.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266030 13 N py 164 -0.265657 16 N py
151 0.213340 15 O s 196 -0.213406 18 O s
136 -0.187879 14 O s 178 -0.188492 17 O px
181 0.188287 17 O s 195 0.182864 18 O pz
150 -0.162748 15 O pz 135 -0.158219 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794845D-01
MO Center= 2.2D-01, -8.9D-02, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201379 15 O s 196 0.201352 18 O s
120 0.190608 13 N pz 8 -0.161575 2 C s
38 -0.161543 4 C s 136 -0.156159 14 O s
181 -0.156144 17 O s 35 0.155003 4 C px
7 -0.147677 2 C pz 163 -0.141734 16 N px
Vector 40 Occ=2.000000D+00 E=-4.733322D-01
MO Center= -1.1D+00, 2.9D-02, 1.8D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.280271 20 O s 238 -0.279676 21 O px
241 0.280211 21 O s 208 0.265554 19 N px
225 -0.261550 20 O pz 210 0.164320 19 N pz
120 0.147031 13 N pz 222 -0.141312 20 O s
237 0.141277 21 O s 163 0.133686 16 N px
Vector 41 Occ=2.000000D+00 E=-4.654121D-01
MO Center= 3.1D-01, 6.6D-04, -5.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183488 7 C s 99 0.169557 9 C pz
210 0.155700 19 N pz 120 0.151250 13 N pz
7 0.148416 2 C pz 151 0.141455 15 O s
196 0.141378 18 O s 66 0.130995 7 C s
136 -0.129552 14 O s 181 -0.129507 17 O s
Vector 42 Occ=2.000000D+00 E=-4.530369D-01
MO Center= 1.4D-02, 5.1D-02, -2.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -0.196289 13 N pz 84 0.182458 8 C pz
163 -0.175601 16 N px 67 -0.169845 7 C px
37 0.165749 4 C pz 52 0.156792 6 C px
238 -0.155645 21 O px 179 -0.154617 17 O py
134 0.147941 14 O py 41 0.142935 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.174920D-01
MO Center= 9.1D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.323806 9 C py 68 0.245885 7 C py
110 -0.182321 10 H s 102 0.161872 9 C py
53 0.145063 6 C py 83 0.144026 8 C py
72 0.125072 7 C py 111 -0.123142 10 H s
6 0.098341 2 C py 36 0.096643 4 C py
Vector 44 Occ=2.000000D+00 E=-4.046957D-01
MO Center= -1.3D-01, 7.8D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253973 4 C px 5 0.246228 2 C px
20 -0.237025 3 C px 97 0.174574 9 C px
1 0.164992 1 H s 48 -0.164988 5 H s
7 0.161478 2 C pz 9 0.150324 2 C px
37 0.147972 4 C pz 22 -0.146634 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.882277D-01
MO Center= 6.1D-01, 5.3D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.312500 7 C pz 99 -0.288093 9 C pz
84 -0.200657 8 C pz 7 0.192795 2 C pz
67 -0.193508 7 C px 97 0.181183 9 C px
52 0.179942 6 C px 103 -0.160159 9 C pz
35 -0.148258 4 C px 37 0.134991 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760897D-01
MO Center= 2.9D-01, -7.5D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271596 9 C py 21 -0.227087 3 C py
6 -0.210072 2 C py 36 -0.209997 4 C py
110 -0.175057 10 H s 83 -0.153465 8 C py
53 -0.152420 6 C py 102 0.139152 9 C py
25 -0.128699 3 C py 111 -0.127027 10 H s
Vector 47 Occ=2.000000D+00 E=-3.753392D-01
MO Center= 1.0D+00, 1.7D-01, -1.6D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.309684 9 C px 112 -0.198002 11 H s
114 0.198409 12 H s 99 0.191856 9 C pz
113 -0.160494 11 H s 115 0.160883 12 H s
101 0.151947 9 C px 84 0.151031 8 C pz
35 -0.149656 4 C px 67 -0.136215 7 C px
Vector 48 Occ=2.000000D+00 E=-3.084706D-01
MO Center= -7.2D-02, 5.4D-02, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268649 8 C py 53 -0.266970 6 C py
6 0.243317 2 C py 36 -0.240758 4 C py
87 0.166735 8 C py 180 -0.165813 17 O pz
10 0.164530 2 C py 57 -0.165330 6 C py
40 -0.164134 4 C py 224 0.129159 20 O py
Vector 49 Occ=2.000000D+00 E=-3.016114D-01
MO Center= 7.4D-01, -5.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.258129 15 O py 134 0.253718 14 O py
179 0.248991 17 O py 194 -0.247390 18 O py
150 0.219262 15 O pz 193 -0.213083 18 O px
135 -0.199880 14 O pz 153 -0.182381 15 O py
138 0.175577 14 O py 198 -0.175348 18 O py
Vector 50 Occ=2.000000D+00 E=-2.978413D-01
MO Center= 7.1D-01, -3.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.259904 15 O py 194 0.254750 18 O py
134 0.248277 14 O py 179 -0.241316 17 O py
135 -0.208402 14 O pz 150 0.197938 15 O pz
178 -0.184255 17 O px 153 -0.181043 15 O py
198 0.177895 18 O py 138 0.174481 14 O py
Vector 51 Occ=2.000000D+00 E=-2.953872D-01
MO Center= -1.7D+00, 2.7D-02, 2.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.452860 20 O py 239 -0.453013 21 O py
228 0.315123 20 O py 243 -0.315229 21 O py
83 -0.082844 8 C py 53 0.082063 6 C py
150 -0.075183 15 O pz 193 -0.073348 18 O px
216 0.068507 19 N dxy 57 0.067089 6 C py
Vector 52 Occ=2.000000D+00 E=-2.923935D-01
MO Center= 9.9D-02, -1.3D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.261247 3 C py 68 -0.220850 7 C py
148 -0.186577 15 O px 25 0.165030 3 C py
193 0.158586 18 O px 53 -0.151826 6 C py
72 -0.150034 7 C py 83 -0.147313 8 C py
98 0.134777 9 C py 240 -0.130677 21 O pz
Vector 53 Occ=2.000000D+00 E=-2.891466D-01
MO Center= -9.2D-02, 1.5D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.271518 14 O px 180 -0.267181 17 O pz
21 0.191810 3 C py 137 0.185598 14 O px
184 -0.181392 17 O pz 240 0.175179 21 O pz
148 0.170979 15 O px 195 -0.164923 18 O pz
225 0.145048 20 O pz 68 -0.137050 7 C py
Vector 54 Occ=2.000000D+00 E=-2.785740D-01
MO Center= -1.0D+00, 1.2D-01, 1.7D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.325564 21 O pz 225 0.285057 20 O pz
23 0.248363 3 C s 244 0.223685 21 O pz
223 -0.221921 20 O px 133 -0.205142 14 O px
229 0.200283 20 O pz 180 0.190014 17 O pz
22 0.169923 3 C pz 238 -0.156360 21 O px
Vector 55 Occ=2.000000D+00 E=-2.776408D-01
MO Center= 6.9D-01, -1.6D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.322649 15 O px 133 0.262348 14 O px
195 0.245318 18 O pz 152 0.229649 15 O px
193 0.227517 18 O px 180 0.220778 17 O pz
137 0.187099 14 O px 199 0.178719 18 O pz
82 0.166798 8 C px 184 0.156022 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.636866D-01
MO Center= -1.7D+00, 3.1D-02, 2.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.474186 21 O pz 223 0.431291 20 O px
244 0.319147 21 O pz 227 0.295452 20 O px
38 0.136272 4 C s 225 -0.134084 20 O pz
88 0.111096 8 C pz 8 -0.109268 2 C s
148 -0.106492 15 O px 41 -0.104605 4 C pz
Vector 57 Occ=2.000000D+00 E=-2.636244D-01
MO Center= 6.4D-01, -1.9D-01, -8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.274501 18 O px 148 0.271518 15 O px
180 0.215548 17 O pz 133 -0.203167 14 O px
197 -0.189395 18 O px 152 0.181111 15 O px
195 -0.177287 18 O pz 150 0.168927 15 O pz
68 -0.161890 7 C py 134 0.144620 14 O py
Vector 58 Occ=2.000000D+00 E=-2.580155D-01
MO Center= 4.8D-01, 9.4D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.302106 17 O pz 133 0.280663 14 O px
193 -0.223237 18 O px 184 0.204960 17 O pz
148 -0.201662 15 O px 137 0.189668 14 O px
134 -0.176097 14 O py 179 0.159652 17 O py
150 -0.158333 15 O pz 36 -0.155149 4 C py
Vector 59 Occ=0.000000D+00 E=-1.505152D-01
MO Center= -5.3D-01, 1.3D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.308312 19 N py 68 0.296144 7 C py
72 0.272460 7 C py 224 -0.269140 20 O py
239 -0.269258 21 O py 228 -0.224313 20 O py
243 -0.224398 21 O py 213 0.216329 19 N py
25 0.183412 3 C py 10 -0.165055 2 C py
Vector 60 Occ=0.000000D+00 E=-1.462380D-01
MO Center= 3.5D-01, -2.4D-02, -5.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.240134 2 C py 10 0.240021 2 C py
40 -0.241030 4 C py 36 -0.239778 4 C py
119 -0.221746 13 N py 164 0.215226 16 N py
149 0.189247 15 O py 194 -0.186724 18 O py
134 0.181359 14 O py 120 0.177091 13 N pz
Vector 61 Occ=0.000000D+00 E=-1.357107D-01
MO Center= -1.9D-02, -9.5D-03, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.267606 19 N py 119 0.239247 13 N py
164 0.233026 16 N py 70 -0.217345 7 C s
224 -0.209739 20 O py 239 -0.209402 21 O py
123 0.201595 13 N py 213 0.200198 19 N py
168 0.198514 16 N py 120 -0.190153 13 N pz
Vector 62 Occ=0.000000D+00 E=-7.734272D-02
MO Center= 2.1D-01, 1.3D-02, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.349378 6 C py 87 -0.348418 8 C py
53 0.324261 6 C py 83 -0.324616 8 C py
10 0.301952 2 C py 40 -0.299506 4 C py
6 0.243064 2 C py 36 -0.242207 4 C py
119 0.204650 13 N py 164 -0.197505 16 N py
Vector 63 Occ=0.000000D+00 E=-6.576314D-02
MO Center= -3.7D-01, -8.7D-03, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.367087 3 C py 209 -0.355728 19 N py
72 0.344830 7 C py 21 0.340371 3 C py
68 0.311550 7 C py 213 -0.285638 19 N py
57 -0.220518 6 C py 87 -0.218547 8 C py
53 -0.210681 6 C py 83 -0.208703 8 C py
Vector 64 Occ=0.000000D+00 E= 9.321998D-03
MO Center= -1.1D-01, 2.8D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.767636 13 N s 166 0.767776 16 N s
211 0.681244 19 N s 55 -0.612068 6 C s
85 -0.611887 8 C s 2 0.552656 1 H s
49 0.552791 5 H s 100 0.484429 9 C s
23 -0.401134 3 C s 86 -0.318380 8 C px
Vector 65 Occ=0.000000D+00 E= 4.789799D-02
MO Center= -4.9D-02, -4.6D-02, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -0.491344 3 C py 111 0.468661 10 H s
10 0.449651 2 C py 40 0.446341 4 C py
87 -0.367237 8 C py 57 -0.362178 6 C py
21 -0.351937 3 C py 6 0.295962 2 C py
36 0.295427 4 C py 72 0.294283 7 C py
Vector 66 Occ=0.000000D+00 E= 6.381762D-02
MO Center= 2.4D-01, 7.5D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.793103 13 N s 166 -0.794947 16 N s
2 0.750806 1 H s 49 -0.747937 5 H s
115 0.572864 12 H s 113 -0.569785 11 H s
39 -0.390913 4 C px 101 -0.386486 9 C px
9 -0.360970 2 C px 86 -0.328061 8 C px
Vector 67 Occ=0.000000D+00 E= 6.615127D-02
MO Center= 2.1D-01, 7.5D-02, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.370677 9 C s 211 -0.812463 19 N s
113 -0.592696 11 H s 115 -0.589725 12 H s
58 0.553531 6 C pz 49 -0.526215 5 H s
2 -0.521933 1 H s 111 -0.517575 10 H s
86 -0.499177 8 C px 11 0.486562 2 C pz
Vector 68 Occ=0.000000D+00 E= 8.278613D-02
MO Center= 1.1D+00, -1.0D-01, -1.7D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.682983 9 C s 111 -1.132228 10 H s
113 -0.784273 11 H s 115 -0.785248 12 H s
121 -0.638005 13 N s 166 -0.638998 16 N s
103 -0.488039 9 C pz 211 0.475130 19 N s
70 -0.371969 7 C s 101 0.292094 9 C px
Vector 69 Occ=0.000000D+00 E= 1.046473D-01
MO Center= 1.1D+00, 3.3D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.187160 11 H s 115 -1.186141 12 H s
101 0.885648 9 C px 55 0.785594 6 C s
85 -0.785544 8 C s 121 0.566783 13 N s
166 -0.565784 16 N s 103 0.548481 9 C pz
11 -0.337419 2 C pz 2 0.292708 1 H s
Vector 70 Occ=0.000000D+00 E= 1.154114D-01
MO Center= -7.0D-01, 5.5D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.289383 1 H s 49 1.289376 5 H s
39 1.052766 4 C px 26 1.029710 3 C pz
211 -1.022149 19 N s 11 -0.896296 2 C pz
73 0.765847 7 C pz 86 0.703556 8 C px
24 -0.636154 3 C px 100 0.605247 9 C s
Vector 71 Occ=0.000000D+00 E= 1.262150D-01
MO Center= 1.4D+00, -2.8D-01, -2.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.391652 10 H s 102 1.207813 9 C py
113 -0.857696 11 H s 115 -0.858100 12 H s
70 0.660016 7 C s 98 0.420119 9 C py
72 -0.388100 7 C py 23 0.269238 3 C s
151 0.243807 15 O s 196 0.243874 18 O s
Vector 72 Occ=0.000000D+00 E= 1.333530D-01
MO Center= -3.3D-01, 5.1D-02, 5.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.186595 1 H s 49 -1.186373 5 H s
8 -1.087676 2 C s 38 1.087442 4 C s
121 -0.838050 13 N s 166 0.838430 16 N s
55 -0.781264 6 C s 85 0.780794 8 C s
39 -0.572403 4 C px 11 -0.429684 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.513910D-01
MO Center= 5.0D-01, 4.6D-02, -8.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.857029 7 C s 23 1.579597 3 C s
103 -0.943923 9 C pz 55 -0.832709 6 C s
85 -0.833021 8 C s 100 -0.793789 9 C s
41 -0.661079 4 C pz 9 0.619203 2 C px
121 0.583580 13 N s 166 0.583013 16 N s
Vector 74 Occ=0.000000D+00 E= 1.779859D-01
MO Center= 3.4D-01, 2.9D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778388 13 N s 166 -0.778236 16 N s
122 0.746811 13 N px 24 0.731370 3 C px
136 -0.649753 14 O s 181 0.649617 17 O s
169 0.581526 16 N pz 8 -0.568111 2 C s
38 0.568218 4 C s 41 0.558646 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.838466D-01
MO Center= -1.5D+00, 4.6D-02, 2.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.126113 19 N s 214 0.994237 19 N pz
70 0.986301 7 C s 226 -0.845897 20 O s
241 -0.845834 21 O s 26 0.798076 3 C pz
212 -0.614329 19 N px 242 -0.607653 21 O px
227 0.531665 20 O px 9 -0.499764 2 C px
Vector 76 Occ=0.000000D+00 E= 1.913121D-01
MO Center= 8.1D-01, -5.9D-03, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.292899 9 C s 122 0.756783 13 N px
58 -0.751778 6 C pz 8 0.739820 2 C s
38 0.739756 4 C s 86 0.683798 8 C px
70 -0.679969 7 C s 169 -0.669532 16 N pz
121 0.650251 13 N s 166 0.650326 16 N s
Vector 77 Occ=0.000000D+00 E= 2.035804D-01
MO Center= -2.4D-01, 9.8D-02, 3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.231263 6 C s 85 1.231610 8 C s
11 1.175205 2 C pz 58 -1.089489 6 C pz
86 -1.026596 8 C px 39 0.934915 4 C px
41 -0.754067 4 C pz 8 -0.696468 2 C s
38 0.696142 4 C s 2 -0.670002 1 H s
Vector 78 Occ=0.000000D+00 E= 2.105293D-01
MO Center= 3.1D-01, 3.7D-03, -4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.806055 7 C pz 23 1.707205 3 C s
100 1.624597 9 C s 103 1.235221 9 C pz
71 -1.114668 7 C px 55 -1.069270 6 C s
85 -1.069882 8 C s 9 0.928292 2 C px
41 -0.903869 4 C pz 86 0.889528 8 C px
Vector 79 Occ=0.000000D+00 E= 2.401477D-01
MO Center= 1.1D-01, 1.3D-02, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.119171 6 C s 85 -2.117348 8 C s
71 1.170842 7 C px 41 0.861476 4 C pz
24 0.840523 3 C px 73 0.723856 7 C pz
9 0.698263 2 C px 101 -0.583138 9 C px
8 -0.549698 2 C s 38 0.549301 4 C s
Vector 80 Occ=0.000000D+00 E= 2.547137D-01
MO Center= 6.5D-02, 6.8D-03, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.739492 3 C s 55 -1.009590 6 C s
85 -1.012536 8 C s 41 -0.942857 4 C pz
70 -0.789274 7 C s 9 0.785127 2 C px
56 0.708913 6 C px 88 -0.709187 8 C pz
136 0.640909 14 O s 181 0.640595 17 O s
Vector 81 Occ=0.000000D+00 E= 2.674368D-01
MO Center= 6.0D-02, -7.6D-03, -9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.793199 13 N pz 212 -0.756959 19 N px
136 -0.703178 14 O s 181 0.703262 17 O s
168 -0.692940 16 N py 151 0.681969 15 O s
196 -0.682327 18 O s 123 0.660134 13 N py
167 0.654469 16 N px 226 0.588614 20 O s
Vector 82 Occ=0.000000D+00 E= 3.526836D-01
MO Center= -1.3D-01, 8.3D-02, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.362674 4 C pz 24 3.216011 3 C px
9 3.138339 2 C px 88 -2.751736 8 C pz
71 -2.682985 7 C px 56 -2.575534 6 C px
26 2.000580 3 C pz 73 -1.651343 7 C pz
11 -1.244368 2 C pz 212 -1.174565 19 N px
Vector 83 Occ=0.000000D+00 E= 3.542810D-01
MO Center= 3.2D-01, 5.3D-02, -5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.575234 2 C s 38 3.568310 4 C s
55 -2.746944 6 C s 85 -2.748164 8 C s
23 -2.664984 3 C s 39 2.585744 4 C px
58 -2.464831 6 C pz 26 2.429108 3 C pz
11 -2.376311 2 C pz 86 2.386944 8 C px
Vector 84 Occ=0.000000D+00 E= 3.621677D-01
MO Center= 3.0D-01, 1.1D-02, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.625349 7 C s 73 2.315336 7 C pz
56 -2.300976 6 C px 23 -1.954370 3 C s
86 1.752386 8 C px 88 1.707939 8 C pz
71 -1.441265 7 C px 100 1.146796 9 C s
9 -1.084205 2 C px 55 -1.087951 6 C s
Vector 85 Occ=0.000000D+00 E= 3.702648D-01
MO Center= -5.3D-01, 7.3D-04, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.438030 2 C s 38 -2.439020 4 C s
88 -1.664175 8 C pz 71 -1.554835 7 C px
58 1.466680 6 C pz 56 -1.117830 6 C px
24 -1.109971 3 C px 212 0.983237 19 N px
73 -0.965348 7 C pz 39 -0.825840 4 C px
Vector 86 Occ=0.000000D+00 E= 4.158661D-01
MO Center= 8.1D-03, -1.9D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.410750 7 C py 6 0.407185 2 C py
36 0.407336 4 C py 53 0.389002 6 C py
83 0.389738 8 C py 21 0.359641 3 C py
70 0.333074 7 C s 40 -0.306561 4 C py
10 -0.301620 2 C py 87 -0.300459 8 C py
Vector 87 Occ=0.000000D+00 E= 4.258405D-01
MO Center= 2.3D-02, 2.4D-01, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.930381 7 C s 55 0.526214 6 C s
73 0.527180 7 C pz 85 0.526163 8 C s
23 0.519507 3 C s 122 0.507128 13 N px
51 -0.489037 6 C s 81 -0.489052 8 C s
86 0.485267 8 C px 169 -0.470310 16 N pz
Vector 88 Occ=0.000000D+00 E= 4.309798D-01
MO Center= 6.6D-01, -1.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.245878 6 C s 85 -1.244592 8 C s
86 -1.228287 8 C px 58 -1.209342 6 C pz
122 -1.031321 13 N px 169 -0.872826 16 N pz
167 -0.563330 16 N px 101 -0.503008 9 C px
71 0.478603 7 C px 82 0.378767 8 C px
Vector 89 Occ=0.000000D+00 E= 4.367420D-01
MO Center= -8.1D-01, -1.7D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.780991 3 C pz 214 1.251835 19 N pz
24 -1.103082 3 C px 23 0.854684 3 C s
8 0.831733 2 C s 38 0.831956 4 C s
212 -0.774488 19 N px 55 -0.678498 6 C s
85 -0.679530 8 C s 39 0.627669 4 C px
Vector 90 Occ=0.000000D+00 E= 4.596773D-01
MO Center= 5.0D-01, 1.7D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.842976 9 C py 98 -0.422487 9 C py
21 0.378573 3 C py 68 -0.330224 7 C py
26 -0.319134 3 C pz 8 -0.314969 2 C s
38 -0.315023 4 C s 11 0.313381 2 C pz
110 0.304676 10 H s 10 -0.294831 2 C py
Vector 91 Occ=0.000000D+00 E= 4.710876D-01
MO Center= 3.7D-01, -7.6D-02, -6.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.060870 2 C s 38 1.061106 4 C s
11 -0.949131 2 C pz 55 -0.937896 6 C s
85 -0.938364 8 C s 39 0.786249 4 C px
70 0.737057 7 C s 26 0.731207 3 C pz
86 0.713957 8 C px 58 -0.622741 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.862955D-01
MO Center= -1.3D-01, -3.7D-02, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.600778 2 C py 40 -0.602968 4 C py
6 -0.535911 2 C py 36 0.532937 4 C py
168 -0.382630 16 N py 88 -0.376599 8 C pz
123 0.369434 13 N py 53 0.367275 6 C py
83 -0.365468 8 C py 58 0.307634 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.031339D-01
MO Center= 1.9D-01, 2.4D-03, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.606256 6 C px 88 1.398212 8 C pz
9 -1.060733 2 C px 71 1.031686 7 C px
41 -0.986003 4 C pz 101 -0.880171 9 C px
86 0.819341 8 C px 24 -0.802632 3 C px
8 0.674162 2 C s 38 -0.673069 4 C s
Vector 94 Occ=0.000000D+00 E= 5.321780D-01
MO Center= -4.7D-02, -9.5D-02, 6.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.962908 3 C s 55 0.705256 6 C s
85 0.705180 8 C s 70 -0.670338 7 C s
8 -0.507966 2 C s 38 -0.509557 4 C s
102 -0.481301 9 C py 82 -0.457199 8 C px
54 0.416956 6 C pz 22 -0.404090 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.350025D-01
MO Center= -3.8D-01, 1.7D-01, 6.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.469400 7 C px 88 1.152068 8 C pz
56 1.073806 6 C px 73 0.910167 7 C pz
24 -0.888282 3 C px 101 -0.739870 9 C px
9 -0.557473 2 C px 26 -0.550403 3 C pz
41 -0.537589 4 C pz 85 -0.479168 8 C s
Vector 96 Occ=0.000000D+00 E= 5.384565D-01
MO Center= -1.9D-01, 1.9D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.634620 9 C py 23 0.573488 3 C s
70 -0.544512 7 C s 57 -0.506177 6 C py
87 -0.498473 8 C py 25 0.463713 3 C py
21 -0.433920 3 C py 55 0.430654 6 C s
85 0.425306 8 C s 213 0.399946 19 N py
Vector 97 Occ=0.000000D+00 E= 5.567376D-01
MO Center= 8.6D-02, 5.8D-03, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.672979 2 C py 40 -0.664375 4 C py
87 -0.637607 8 C py 57 0.626620 6 C py
55 -0.621314 6 C s 85 0.621385 8 C s
71 -0.409270 7 C px 36 0.404271 4 C py
53 -0.401702 6 C py 6 -0.394080 2 C py
Vector 98 Occ=0.000000D+00 E= 5.687578D-01
MO Center= 1.5D-01, 5.5D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -1.031436 16 N py 123 -0.993562 13 N py
25 0.974335 3 C py 10 -0.754163 2 C py
40 -0.745849 4 C py 70 0.743344 7 C s
124 -0.704442 13 N pz 151 -0.627074 15 O s
196 -0.627450 18 O s 167 0.613870 16 N px
Vector 99 Occ=0.000000D+00 E= 6.064078D-01
MO Center= 2.2D-01, 6.0D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.680050 3 C s 41 -1.218242 4 C pz
70 -1.175565 7 C s 9 1.147640 2 C px
56 1.056910 6 C px 122 -0.947553 13 N px
169 0.914495 16 N pz 88 -0.812480 8 C pz
214 0.665870 19 N pz 85 -0.648427 8 C s
Vector 100 Occ=0.000000D+00 E= 6.079215D-01
MO Center= 7.8D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.453774 7 C px 101 -1.617461 9 C px
56 1.578426 6 C px 73 1.521933 7 C pz
88 1.446395 8 C pz 55 1.094944 6 C s
85 -1.080168 8 C s 103 -1.005411 9 C pz
9 -0.966687 2 C px 24 -0.967369 3 C px
Vector 101 Occ=0.000000D+00 E= 6.251193D-01
MO Center= 5.3D-01, 6.4D-02, -8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.075896 7 C px 122 -1.035062 13 N px
24 0.909173 3 C px 58 -0.892480 6 C pz
167 -0.847598 16 N px 55 0.784156 6 C s
85 -0.783989 8 C s 86 -0.744183 8 C px
9 0.718006 2 C px 169 -0.719112 16 N pz
Vector 102 Occ=0.000000D+00 E= 6.315249D-01
MO Center= -5.1D-01, 2.3D-01, 8.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.095357 8 C pz 56 1.079852 6 C px
70 -0.977184 7 C s 11 -0.894846 2 C pz
41 -0.790803 4 C pz 214 0.768990 19 N pz
55 -0.710250 6 C s 85 -0.711909 8 C s
102 -0.699226 9 C py 168 0.674844 16 N py
Vector 103 Occ=0.000000D+00 E= 6.351476D-01
MO Center= -2.0D-01, -2.1D-01, 3.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.999374 7 C s 211 0.762182 19 N s
103 -0.672580 9 C pz 73 -0.620745 7 C pz
102 0.553020 9 C py 214 0.549749 19 N pz
23 -0.510442 3 C s 101 0.444166 9 C px
66 -0.394841 7 C s 71 0.379577 7 C px
Vector 104 Occ=0.000000D+00 E= 6.516060D-01
MO Center= 7.1D-01, -3.9D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579080 7 C pz 103 1.239305 9 C pz
71 -0.983755 7 C px 101 -0.768383 9 C px
55 -0.752593 6 C s 85 -0.751626 8 C s
56 -0.716628 6 C px 88 0.708738 8 C pz
211 0.542612 19 N s 66 0.527197 7 C s
Vector 105 Occ=0.000000D+00 E= 6.855991D-01
MO Center= -2.3D-01, -6.7D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.694052 2 C s 38 -1.690168 4 C s
24 -1.621946 3 C px 212 1.529845 19 N px
58 1.283596 6 C pz 168 -1.273935 16 N py
124 1.266973 13 N pz 39 -1.247561 4 C px
123 1.222566 13 N py 88 -1.119586 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.926071D-01
MO Center= -2.3D-01, 2.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.800535 7 C s 56 -2.532881 6 C px
88 2.501442 8 C pz 124 -1.517787 13 N pz
23 -1.468392 3 C s 8 -1.419479 2 C s
38 -1.416188 4 C s 211 1.361931 19 N s
41 1.305571 4 C pz 167 1.206954 16 N px
Vector 107 Occ=0.000000D+00 E= 6.980531D-01
MO Center= -6.0D-01, 7.1D-02, 9.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.262525 3 C px 212 -1.786249 19 N px
26 1.405954 3 C pz 9 1.253107 2 C px
214 -1.104727 19 N pz 38 1.096855 4 C s
8 -1.085278 2 C s 41 1.017773 4 C pz
168 -0.952007 16 N py 123 0.941488 13 N py
Vector 108 Occ=0.000000D+00 E= 7.027644D-01
MO Center= 9.3D-02, -4.9D-02, -1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.468483 7 C py 23 1.283479 3 C s
25 -1.193326 3 C py 57 -1.079212 6 C py
87 -1.027705 8 C py 40 0.924300 4 C py
10 0.887806 2 C py 102 -0.864873 9 C py
41 -0.739805 4 C pz 9 0.711890 2 C px
Vector 109 Occ=0.000000D+00 E= 7.117924D-01
MO Center= -3.4D-01, -1.1D-01, 5.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.861640 3 C py 213 -0.844304 19 N py
87 -0.673457 8 C py 23 -0.664665 3 C s
70 0.661816 7 C s 39 0.637313 4 C px
102 -0.639715 9 C py 57 -0.631279 6 C py
55 -0.609947 6 C s 72 0.608056 7 C py
Vector 110 Occ=0.000000D+00 E= 7.190513D-01
MO Center= -6.1D-01, 4.8D-02, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.396547 3 C s 39 -2.844915 4 C px
11 2.312720 2 C pz 86 -1.975262 8 C px
85 1.861317 8 C s 55 1.850606 6 C s
73 -1.795535 7 C pz 9 1.726343 2 C px
26 -1.703842 3 C pz 58 1.680709 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.201785D-01
MO Center= 3.1D-01, 1.3D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.780974 8 C pz 56 1.560523 6 C px
24 -1.409491 3 C px 41 -1.106916 4 C pz
124 -0.988417 13 N pz 11 0.892360 2 C pz
58 -0.887196 6 C pz 26 -0.858457 3 C pz
55 -0.834099 6 C s 85 0.812202 8 C s
Vector 112 Occ=0.000000D+00 E= 7.338304D-01
MO Center= 4.0D-01, 6.0D-02, -6.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.555627 6 C s 85 -2.554764 8 C s
71 1.887012 7 C px 8 -1.646152 2 C s
38 1.645248 4 C s 24 1.329506 3 C px
88 1.286780 8 C pz 73 1.168181 7 C pz
121 1.061905 13 N s 166 -1.062423 16 N s
Vector 113 Occ=0.000000D+00 E= 7.561573D-01
MO Center= -5.8D-01, 7.7D-02, 9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.661273 6 C s 9 1.625595 2 C px
85 -1.618166 8 C s 212 1.383231 19 N px
39 1.310796 4 C px 166 -1.272083 16 N s
121 1.257432 13 N s 2 -1.213131 1 H s
49 1.192243 5 H s 86 -1.182902 8 C px
Vector 114 Occ=0.000000D+00 E= 7.573873D-01
MO Center= 8.9D-01, -5.5D-01, -1.5D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.515176 8 C s 55 1.470115 6 C s
11 1.224612 2 C pz 39 -1.086882 4 C px
26 -1.039123 3 C pz 211 0.880093 19 N s
102 -0.809552 9 C py 111 -0.770323 10 H s
49 -0.734672 5 H s 2 -0.701660 1 H s
Vector 115 Occ=0.000000D+00 E= 7.825989D-01
MO Center= 2.4D-02, 2.5D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.288313 2 C pz 55 2.240719 6 C s
85 2.242736 8 C s 39 -2.168077 4 C px
26 -1.815913 3 C pz 211 1.446480 19 N s
2 -1.257024 1 H s 49 -1.257650 5 H s
8 -1.206748 2 C s 38 -1.207541 4 C s
Vector 116 Occ=0.000000D+00 E= 7.907268D-01
MO Center= 6.4D-01, -3.3D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.801874 13 N s 166 -0.803588 16 N s
24 -0.593070 3 C px 153 -0.591489 15 O py
198 0.589613 18 O py 183 -0.576111 17 O py
11 0.548109 2 C pz 138 0.543717 14 O py
2 -0.473431 1 H s 49 0.474272 5 H s
Vector 117 Occ=0.000000D+00 E= 8.081427D-01
MO Center= -5.0D-02, -3.7D-02, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.953282 3 C s 86 -1.722725 8 C px
39 -1.704047 4 C px 73 -1.664897 7 C pz
70 -1.443616 7 C s 56 1.349237 6 C px
11 1.314338 2 C pz 58 1.280904 6 C pz
26 -1.231381 3 C pz 211 1.186688 19 N s
Vector 118 Occ=0.000000D+00 E= 8.202639D-01
MO Center= 5.3D-01, -1.7D-02, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.432985 7 C s 23 -1.187029 3 C s
111 -1.079465 10 H s 88 0.944331 8 C pz
56 -0.856619 6 C px 9 -0.666249 2 C px
72 -0.659373 7 C py 110 0.636995 10 H s
41 0.618448 4 C pz 57 0.620666 6 C py
Vector 119 Occ=0.000000D+00 E= 8.446032D-01
MO Center= 7.7D-01, 1.5D-01, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.978163 3 C px 55 1.918964 6 C s
85 -1.920635 8 C s 41 1.561033 4 C pz
9 1.486300 2 C px 8 -1.309055 2 C s
38 1.307776 4 C s 26 1.225014 3 C pz
124 -0.919669 13 N pz 167 -0.870975 16 N px
Vector 120 Occ=0.000000D+00 E= 8.558083D-01
MO Center= 1.2D-01, -8.9D-02, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.911724 7 C s 100 -1.539875 9 C s
23 -1.440307 3 C s 88 1.193281 8 C pz
38 -0.998120 4 C s 8 -0.991841 2 C s
58 0.920199 6 C pz 56 -0.908365 6 C px
41 0.820493 4 C pz 55 0.660581 6 C s
Vector 121 Occ=0.000000D+00 E= 8.609813D-01
MO Center= -9.1D-01, 3.5D-02, 1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.839030 8 C pz 56 0.650352 6 C px
228 -0.626585 20 O py 243 0.627818 21 O py
168 0.607275 16 N py 123 -0.594489 13 N py
136 0.573295 14 O s 181 -0.572752 17 O s
124 -0.535894 13 N pz 224 0.514453 20 O py
Vector 122 Occ=0.000000D+00 E= 8.688095D-01
MO Center= 5.1D-01, -1.3D-01, -8.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.163387 3 C s 124 -1.019579 13 N pz
70 0.950090 7 C s 168 -0.941411 16 N py
181 0.901058 17 O s 123 -0.890840 13 N py
136 0.889321 14 O s 196 -0.859970 18 O s
151 -0.850756 15 O s 100 -0.834127 9 C s
Vector 123 Occ=0.000000D+00 E= 8.739854D-01
MO Center= 2.6D-01, 8.8D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.721321 13 N pz 136 -0.707458 14 O s
181 0.694740 17 O s 167 0.680181 16 N px
58 0.658607 6 C pz 168 -0.655858 16 N py
115 0.644107 12 H s 113 -0.640614 11 H s
123 0.623794 13 N py 88 -0.544692 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.808427D-01
MO Center= -1.4D-01, -4.4D-02, 2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.371178 8 C pz 56 2.022473 6 C px
8 -1.842243 2 C s 38 1.845525 4 C s
71 1.835018 7 C px 58 -1.230775 6 C pz
11 1.205455 2 C pz 73 1.131153 7 C pz
55 0.992662 6 C s 85 -0.989539 8 C s
Vector 125 Occ=0.000000D+00 E= 8.898949D-01
MO Center= 9.1D-01, -1.2D-01, -1.5D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.059010 9 C s 70 1.043114 7 C s
23 1.036822 3 C s 113 -0.834834 11 H s
115 -0.836433 12 H s 9 0.827575 2 C px
136 0.700952 14 O s 181 0.700882 17 O s
124 -0.669037 13 N pz 167 0.668119 16 N px
Vector 126 Occ=0.000000D+00 E= 9.120388D-01
MO Center= -7.1D-01, 2.0D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.604763 7 C px 88 2.489537 8 C pz
56 2.117318 6 C px 41 -2.049357 4 C pz
73 1.960458 7 C pz 58 -1.821512 6 C pz
24 -1.427057 3 C px 11 1.345694 2 C pz
85 -1.227996 8 C s 39 1.001775 4 C px
Vector 127 Occ=0.000000D+00 E= 9.121927D-01
MO Center= -5.0D-01, 1.4D-01, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.582877 19 N s 23 1.447264 3 C s
71 -1.435559 7 C px 55 -1.336943 6 C s
88 -1.250435 8 C pz 11 -1.223694 2 C pz
9 1.216481 2 C px 226 -1.002765 20 O s
85 -0.713768 8 C s 241 -0.711866 21 O s
Vector 128 Occ=0.000000D+00 E= 9.204705D-01
MO Center= -1.5D+00, 3.6D-03, 2.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.133743 19 N py 243 -0.929997 21 O py
228 -0.919407 20 O py 55 0.675467 6 C s
85 0.676573 8 C s 11 0.586462 2 C pz
224 0.530544 20 O py 239 0.533159 21 O py
39 -0.479899 4 C px 25 -0.435433 3 C py
Vector 129 Occ=0.000000D+00 E= 9.602273D-01
MO Center= 3.8D-01, 2.6D-01, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.475132 9 C s 11 -1.049607 2 C pz
39 1.049058 4 C px 124 0.819815 13 N pz
55 -0.781643 6 C s 85 -0.781942 8 C s
121 -0.720292 13 N s 166 -0.720847 16 N s
151 0.671116 15 O s 196 0.670492 18 O s
Vector 130 Occ=0.000000D+00 E= 9.765126D-01
MO Center= -3.0D-01, 1.9D-01, 5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.702702 7 C s 100 -1.837141 9 C s
86 1.390488 8 C px 39 1.375722 4 C px
26 1.362995 3 C pz 11 -1.180431 2 C pz
73 1.185121 7 C pz 85 -1.163105 8 C s
166 -1.165211 16 N s 55 -1.154911 6 C s
Vector 131 Occ=0.000000D+00 E= 9.908758D-01
MO Center= 2.4D-01, 1.6D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.142492 9 C s 122 0.993759 13 N px
73 0.907611 7 C pz 167 -0.865335 16 N px
23 -0.848395 3 C s 169 -0.843957 16 N pz
214 -0.785548 19 N pz 241 0.720201 21 O s
211 -0.699329 19 N s 226 0.685741 20 O s
Vector 132 Occ=0.000000D+00 E= 9.909355D-01
MO Center= -1.7D-01, 3.2D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.569520 2 C pz 85 1.566129 8 C s
55 -1.539328 6 C s 24 -1.373453 3 C px
41 -1.184618 4 C pz 39 1.130603 4 C px
8 1.103805 2 C s 38 -1.100971 4 C s
49 1.083933 5 H s 2 -1.066794 1 H s
Vector 133 Occ=0.000000D+00 E= 9.967007D-01
MO Center= 5.8D-01, -2.6D-01, -9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.392764 6 C s 85 -2.391174 8 C s
71 1.991698 7 C px 88 1.524301 8 C pz
73 1.230184 7 C pz 58 -1.185619 6 C pz
56 1.107251 6 C px 121 0.763683 13 N s
166 -0.761810 16 N s 198 0.564923 18 O py
Vector 134 Occ=0.000000D+00 E= 1.017708D+00
MO Center= 1.5D-01, 1.6D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.316508 8 C pz 56 2.089774 6 C px
38 1.940354 4 C s 8 -1.908905 2 C s
55 -1.382629 6 C s 85 1.380592 8 C s
41 -1.315421 4 C pz 9 -1.295069 2 C px
58 -1.098883 6 C pz 169 0.890165 16 N pz
Vector 135 Occ=0.000000D+00 E= 1.019641D+00
MO Center= 6.8D-01, -2.3D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.058601 7 C s 88 1.637577 8 C pz
56 -1.562423 6 C px 100 1.277100 9 C s
169 -1.060113 16 N pz 73 1.046942 7 C pz
8 -0.989813 2 C s 124 -0.941898 13 N pz
38 -0.926002 4 C s 166 -0.773467 16 N s
Vector 136 Occ=0.000000D+00 E= 1.037018D+00
MO Center= 4.6D-01, 1.4D-02, -7.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.584672 7 C px 88 1.660686 8 C pz
56 1.550241 6 C px 73 1.493807 7 C pz
8 -1.192961 2 C s 166 1.168002 16 N s
38 1.134519 4 C s 121 -1.129309 13 N s
101 -0.812758 9 C px 122 0.774176 13 N px
Vector 137 Occ=0.000000D+00 E= 1.038414D+00
MO Center= 5.1D-01, -9.9D-02, -8.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.559902 3 C s 73 -2.300184 7 C pz
100 -1.950776 9 C s 86 -1.849744 8 C px
58 1.471415 6 C pz 9 1.373495 2 C px
39 -1.375806 4 C px 71 1.326808 7 C px
56 1.138685 6 C px 102 -0.876292 9 C py
Vector 138 Occ=0.000000D+00 E= 1.056816D+00
MO Center= 3.6D-01, -2.2D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.720955 13 N s 166 -1.721588 16 N s
8 1.668491 2 C s 38 -1.674057 4 C s
136 -1.162124 14 O s 181 1.163478 17 O s
167 0.949336 16 N px 151 -0.886629 15 O s
196 0.885543 18 O s 154 -0.860558 15 O pz
Vector 139 Occ=0.000000D+00 E= 1.087861D+00
MO Center= -2.2D-02, 1.0D-01, 8.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 2.875779 16 N s 121 2.743745 13 N s
86 -2.140242 8 C px 58 1.876789 6 C pz
122 -1.577006 13 N px 55 -1.328742 6 C s
214 -1.289212 19 N pz 56 1.276120 6 C px
85 -1.273664 8 C s 169 1.237317 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.088142D+00
MO Center= -1.5D-01, -6.3D-02, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.410930 13 N s 86 -1.143558 8 C px
166 -1.147456 16 N s 58 -1.118784 6 C pz
71 0.983591 7 C px 38 0.975475 4 C s
8 -0.884783 2 C s 196 0.765595 18 O s
151 -0.741994 15 O s 181 0.680460 17 O s
Vector 141 Occ=0.000000D+00 E= 1.088814D+00
MO Center= 3.5D-01, -4.8D-02, -5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.494953 7 C s 8 -3.305875 2 C s
38 -3.268129 4 C s 88 2.992116 8 C pz
56 -2.638880 6 C px 23 1.440919 3 C s
58 1.360882 6 C pz 41 1.277809 4 C pz
100 -1.094844 9 C s 9 -1.035405 2 C px
Vector 142 Occ=0.000000D+00 E= 1.148926D+00
MO Center= -4.6D-01, 9.2D-02, 7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.095227 8 C pz 56 4.929478 6 C px
41 -4.560576 4 C pz 24 -4.126295 3 C px
9 -3.984132 2 C px 71 3.771202 7 C px
26 -2.555172 3 C pz 73 2.329621 7 C pz
11 2.241656 2 C pz 121 -1.614899 13 N s
Vector 143 Occ=0.000000D+00 E= 1.159335D+00
MO Center= -2.1D-01, -1.0D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.487786 3 C s 214 1.814037 19 N pz
55 -1.712220 6 C s 85 -1.713850 8 C s
121 1.635988 13 N s 166 1.643235 16 N s
73 1.355278 7 C pz 9 1.279492 2 C px
211 -1.275552 19 N s 41 -1.187871 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.166226D+00
MO Center= 2.5D-01, -1.0D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.012086 7 C px 88 -2.983221 8 C pz
58 2.765113 6 C pz 121 -2.653240 13 N s
166 2.649471 16 N s 55 -2.387350 6 C s
85 2.394078 8 C s 9 1.951116 2 C px
56 -1.958694 6 C px 73 -1.865258 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184116D+00
MO Center= -1.1D+00, 5.8D-03, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.125777 3 C s 55 -0.792919 6 C s
85 -0.764311 8 C s 219 -0.754586 19 N dyz
211 -0.712989 19 N s 70 0.694278 7 C s
73 0.648885 7 C pz 31 0.645319 3 C dyz
214 0.635153 19 N pz 9 0.584241 2 C px
Vector 146 Occ=0.000000D+00 E= 1.219059D+00
MO Center= 1.7D-01, 4.9D-02, -2.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.875113 3 C s 121 -2.068670 13 N s
166 -2.069500 16 N s 38 -1.852156 4 C s
8 -1.823112 2 C s 70 1.824214 7 C s
73 1.819165 7 C pz 136 1.811428 14 O s
181 1.814633 17 O s 151 1.610625 15 O s
Vector 147 Occ=0.000000D+00 E= 1.252537D+00
MO Center= -5.8D-01, 5.8D-02, 9.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.786195 3 C px 8 -4.200556 2 C s
38 4.199757 4 C s 26 2.958193 3 C pz
41 1.731708 4 C pz 212 -1.477633 19 N px
9 1.453038 2 C px 136 1.024051 14 O s
181 -1.019359 17 O s 11 -0.965201 2 C pz
Vector 148 Occ=0.000000D+00 E= 1.279567D+00
MO Center= -1.6D-01, 8.3D-03, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.897346 6 C s 85 -2.901729 8 C s
8 2.560454 2 C s 38 -2.560465 4 C s
39 -2.422109 4 C px 86 2.080424 8 C px
11 -1.897201 2 C pz 56 1.793517 6 C px
121 -1.710480 13 N s 166 1.712908 16 N s
Vector 149 Occ=0.000000D+00 E= 1.287338D+00
MO Center= -1.0D+00, -3.0D-02, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.865708 2 C s 38 -1.863310 4 C s
86 1.423748 8 C px 85 -1.242779 8 C s
55 1.236394 6 C s 24 -1.188904 3 C px
39 -1.150623 4 C px 58 1.124673 6 C pz
121 -1.011738 13 N s 166 1.008216 16 N s
Vector 150 Occ=0.000000D+00 E= 1.297813D+00
MO Center= 2.2D-01, 1.1D-04, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.250779 9 C s 211 -2.231110 19 N s
23 2.162988 3 C s 73 2.042626 7 C pz
26 1.764633 3 C pz 151 1.327206 15 O s
196 1.330429 18 O s 71 -1.269492 7 C px
214 1.162349 19 N pz 24 -1.076847 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319823D+00
MO Center= 2.8D-01, 5.4D-02, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.677269 19 N s 26 -2.384028 3 C pz
24 1.468184 3 C px 39 -1.434566 4 C px
11 1.220121 2 C pz 9 0.771543 2 C px
136 0.711011 14 O s 181 0.713071 17 O s
88 -0.695827 8 C pz 56 0.626905 6 C px
Vector 152 Occ=0.000000D+00 E= 1.328552D+00
MO Center= 6.3D-01, -5.4D-02, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.160320 7 C s 55 -1.536206 6 C s
85 -1.512227 8 C s 136 -1.456115 14 O s
166 1.449853 16 N s 181 -1.454075 17 O s
121 1.438672 13 N s 100 1.347458 9 C s
88 0.981240 8 C pz 23 -0.799742 3 C s
Vector 153 Occ=0.000000D+00 E= 1.330809D+00
MO Center= 4.8D-01, 8.1D-02, -7.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.270896 2 C s 38 -2.267398 4 C s
24 -1.276402 3 C px 85 -1.223562 8 C s
55 1.200598 6 C s 196 1.028737 18 O s
151 -1.023284 15 O s 121 0.999756 13 N s
166 -0.977760 16 N s 56 -0.943180 6 C px
Vector 154 Occ=0.000000D+00 E= 1.340457D+00
MO Center= -7.0D-01, 3.7D-02, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.604688 4 C dxy 86 0.590976 8 C px
58 0.585675 6 C pz 28 -0.568694 3 C dxy
13 0.559302 2 C dxy 216 0.425470 19 N dxy
136 -0.410644 14 O s 181 0.404003 17 O s
16 0.400802 2 C dyz 75 0.366298 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.378416D+00
MO Center= -1.7D-01, 4.8D-02, 2.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.882593 7 C s 26 -3.914198 3 C pz
211 3.754793 19 N s 56 -2.617387 6 C px
24 2.423230 3 C px 73 2.257795 7 C pz
86 1.963870 8 C px 88 1.963839 8 C pz
8 -1.764088 2 C s 38 -1.764281 4 C s
Vector 156 Occ=0.000000D+00 E= 1.383308D+00
MO Center= 1.4D-01, 2.5D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.588691 2 C s 38 -3.589599 4 C s
24 -2.868788 3 C px 136 2.085584 14 O s
181 -2.085502 17 O s 26 -1.775965 3 C pz
9 -1.480810 2 C px 121 -1.310386 13 N s
166 1.308712 16 N s 71 -1.251931 7 C px
Vector 157 Occ=0.000000D+00 E= 1.444570D+00
MO Center= 4.8D-01, -1.9D-01, -8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.665351 8 C px 58 3.013105 6 C pz
151 -2.726702 15 O s 196 2.727479 18 O s
56 2.191299 6 C px 122 2.072506 13 N px
169 2.050681 16 N pz 8 1.817684 2 C s
38 -1.818996 4 C s 39 -1.737486 4 C px
Vector 158 Occ=0.000000D+00 E= 1.449472D+00
MO Center= -6.7D-01, 1.7D-02, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.250708 3 C s 211 -3.126443 19 N s
226 2.892477 20 O s 241 2.892125 21 O s
100 -1.938805 9 C s 9 1.747396 2 C px
41 -1.640131 4 C pz 8 -1.489867 2 C s
38 -1.483797 4 C s 26 -1.318111 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.488219D+00
MO Center= 2.5D-01, 3.9D-02, -4.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -2.937599 8 C pz 58 2.723299 6 C pz
136 -2.711976 14 O s 181 2.710655 17 O s
8 2.674491 2 C s 38 -2.676670 4 C s
124 2.534613 13 N pz 167 2.272640 16 N px
56 -1.907518 6 C px 151 1.911286 15 O s
Vector 160 Occ=0.000000D+00 E= 1.512900D+00
MO Center= 6.4D-01, 7.4D-03, -1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.433375 9 C s 70 -3.429308 7 C s
73 3.062103 7 C pz 136 -2.548609 14 O s
181 -2.545939 17 O s 58 -2.452422 6 C pz
71 -1.901135 7 C px 86 1.870826 8 C px
167 -1.824350 16 N px 88 -1.728578 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.548785D+00
MO Center= 5.7D-01, -1.5D-01, -9.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.596412 7 C s 56 -3.559403 6 C px
73 2.947911 7 C pz 88 2.909105 8 C pz
151 -2.536857 15 O s 196 -2.538216 18 O s
100 2.178412 9 C s 86 2.145632 8 C px
55 -2.073187 6 C s 85 -2.073221 8 C s
Vector 162 Occ=0.000000D+00 E= 1.566913D+00
MO Center= -1.8D-01, -6.9D-02, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.648245 3 C s 211 -1.969781 19 N s
100 1.900224 9 C s 8 -1.484581 2 C s
38 -1.485462 4 C s 226 1.331192 20 O s
241 1.330585 21 O s 73 1.131428 7 C pz
70 -1.089107 7 C s 26 -0.845869 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.596558D+00
MO Center= -1.2D+00, 5.3D-02, 1.9D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.968672 3 C px 212 -5.152773 19 N px
8 -4.989348 2 C s 38 4.934762 4 C s
226 4.693265 20 O s 241 -4.693185 21 O s
26 3.678014 3 C pz 214 -3.183695 19 N pz
9 2.268159 2 C px 41 2.177021 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604439D+00
MO Center= -9.1D-01, 6.8D-02, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.154219 4 C s 8 1.936985 2 C s
23 -1.622426 3 C s 55 -1.503817 6 C s
85 -1.493308 8 C s 196 1.177449 18 O s
151 1.123691 15 O s 58 -1.092487 6 C pz
11 -1.048395 2 C pz 39 1.053427 4 C px
Vector 165 Occ=0.000000D+00 E= 1.607684D+00
MO Center= -1.4D-01, 6.1D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.215135 2 C s 38 3.160276 4 C s
55 -2.911474 6 C s 85 -2.912614 8 C s
23 -2.736650 3 C s 58 -1.956318 6 C pz
39 1.930433 4 C px 11 -1.887969 2 C pz
86 1.668232 8 C px 151 1.462182 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619068D+00
MO Center= 2.0D-02, -2.2D-02, -3.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.151742 4 C s 8 1.127144 2 C s
24 -1.010060 3 C px 26 -0.632997 3 C pz
71 -0.608918 7 C px 212 0.606207 19 N px
58 0.521740 6 C pz 86 0.405084 8 C px
73 -0.387857 7 C pz 226 -0.389449 20 O s
Vector 167 Occ=0.000000D+00 E= 1.626177D+00
MO Center= 1.0D-01, 3.5D-02, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.793873 6 C s 85 2.793067 8 C s
73 -2.381202 7 C pz 8 -2.162696 2 C s
38 -2.160720 4 C s 100 -1.976426 9 C s
211 1.912180 19 N s 23 1.889837 3 C s
86 -1.771221 8 C px 58 1.584596 6 C pz
Vector 168 Occ=0.000000D+00 E= 1.652051D+00
MO Center= -3.3D-01, -4.9D-02, 5.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.213364 3 C px 38 1.513431 4 C s
8 -1.487719 2 C s 26 1.370914 3 C pz
41 1.048907 4 C pz 121 -0.841821 13 N s
166 0.829942 16 N s 9 0.798197 2 C px
212 -0.798610 19 N px 11 -0.762407 2 C pz
Vector 169 Occ=0.000000D+00 E= 1.658681D+00
MO Center= 2.8D-01, -5.0D-02, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.730288 7 C pz 100 4.055937 9 C s
55 -3.063418 6 C s 85 -3.056528 8 C s
71 -2.950629 7 C px 86 2.924086 8 C px
58 -2.585094 6 C pz 8 1.847340 2 C s
38 1.822153 4 C s 23 -1.508316 3 C s
Vector 170 Occ=0.000000D+00 E= 1.666114D+00
MO Center= 1.8D-01, 4.6D-02, -3.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.503277 6 C px 88 1.388340 8 C pz
71 1.371385 7 C px 136 1.089245 14 O s
181 -1.086693 17 O s 121 -0.943379 13 N s
166 0.936735 16 N s 169 0.893742 16 N pz
73 0.869755 7 C pz 151 -0.806532 15 O s
Vector 171 Occ=0.000000D+00 E= 1.689447D+00
MO Center= 3.2D-01, 3.3D-01, -4.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.266475 6 C s 85 4.264968 8 C s
8 -3.859467 2 C s 38 -3.854279 4 C s
70 -3.620363 7 C s 23 3.220653 3 C s
39 -2.526955 4 C px 11 2.367256 2 C pz
73 -2.352598 7 C pz 86 -2.178700 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705677D+00
MO Center= -1.8D+00, 3.7D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.189743 21 O dyz 231 1.139887 20 O dxy
234 -0.377408 20 O dyz 88 0.309564 8 C pz
56 0.306518 6 C px 181 -0.221198 17 O s
136 0.216322 14 O s 121 -0.212705 13 N s
166 0.209729 16 N s 71 0.208315 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723123D+00
MO Center= 5.9D-01, -1.0D-01, -9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.678978 3 C px 41 1.229105 4 C pz
9 1.070412 2 C px 26 1.044762 3 C pz
212 -1.040352 19 N px 226 0.936714 20 O s
241 -0.932786 21 O s 88 -0.841078 8 C pz
58 0.682263 6 C pz 214 -0.641653 19 N pz
Vector 174 Occ=0.000000D+00 E= 1.728438D+00
MO Center= 5.5D-01, -2.1D-01, -9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.012953 7 C s 56 -1.898148 6 C px
211 1.740684 19 N s 88 1.673594 8 C pz
73 1.283079 7 C pz 26 -0.917651 3 C pz
86 0.883899 8 C px 55 -0.794941 6 C s
85 -0.798007 8 C s 71 -0.791096 7 C px
Vector 175 Occ=0.000000D+00 E= 1.742817D+00
MO Center= 3.8D-01, 5.0D-02, -6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.194418 7 C px 226 -0.977004 20 O s
241 0.977268 21 O s 136 0.917228 14 O s
181 -0.915898 17 O s 212 0.919047 19 N px
86 -0.874528 8 C px 58 -0.851942 6 C pz
151 -0.767006 15 O s 196 0.765164 18 O s
Vector 176 Occ=0.000000D+00 E= 1.763975D+00
MO Center= 7.0D-01, -3.1D-01, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.918080 9 C s 23 1.911372 3 C s
70 -1.718109 7 C s 73 1.694495 7 C pz
26 -1.451042 3 C pz 38 -1.424885 4 C s
8 -1.397978 2 C s 39 -1.242670 4 C px
71 -1.038375 7 C px 11 0.991046 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.767758D+00
MO Center= -4.5D-01, 1.2D-01, 7.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.695563 2 C s 38 -2.663469 4 C s
24 -1.622179 3 C px 58 1.467090 6 C pz
86 1.386805 8 C px 85 -1.258554 8 C s
55 1.236769 6 C s 39 -1.022615 4 C px
26 -0.984808 3 C pz 9 -0.789292 2 C px
Vector 178 Occ=0.000000D+00 E= 1.795959D+00
MO Center= -2.2D-02, 3.9D-02, 3.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.258038 2 C s 38 8.259347 4 C s
55 -8.108083 6 C s 85 -8.107312 8 C s
23 -7.429414 3 C s 39 5.738106 4 C px
26 5.679331 3 C pz 73 5.573542 7 C pz
11 -5.219528 2 C pz 70 5.159338 7 C s
Vector 179 Occ=0.000000D+00 E= 1.803903D+00
MO Center= 1.2D-01, 7.1D-02, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.587738 7 C px 55 1.163645 6 C s
85 -1.098248 8 C s 58 -1.048480 6 C pz
73 0.953384 7 C pz 86 -0.892181 8 C px
121 0.888123 13 N s 166 -0.871799 16 N s
88 0.638669 8 C pz 241 -0.628018 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808739D+00
MO Center= -6.9D-01, -5.1D-02, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.015313 4 C s 8 2.985418 2 C s
23 -2.680524 3 C s 85 -2.592358 8 C s
55 -2.561182 6 C s 70 2.134717 7 C s
39 1.933649 4 C px 11 -1.778862 2 C pz
58 -1.747223 6 C pz 26 1.717540 3 C pz
Vector 181 Occ=0.000000D+00 E= 1.835032D+00
MO Center= 5.9D-01, -1.8D-01, -9.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.837307 7 C px 88 3.610489 8 C pz
58 -3.454680 6 C pz 73 2.357376 7 C pz
56 2.308647 6 C px 8 -2.080797 2 C s
86 -2.083842 8 C px 38 2.056342 4 C s
121 1.632660 13 N s 166 -1.620316 16 N s
Vector 182 Occ=0.000000D+00 E= 1.839258D+00
MO Center= -9.3D-01, 4.5D-02, 1.5D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.950061 3 C s 211 -2.744250 19 N s
55 2.654997 6 C s 85 2.661182 8 C s
73 -2.413240 7 C pz 38 -2.344044 4 C s
8 -2.332344 2 C s 70 -2.236847 7 C s
86 -2.151627 8 C px 58 2.068423 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842560D+00
MO Center= -4.6D-01, 1.3D-02, 7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.063775 19 N s 8 1.988085 2 C s
38 1.985358 4 C s 70 1.811703 7 C s
26 1.656955 3 C pz 55 -1.662618 6 C s
85 -1.662388 8 C s 23 -1.560925 3 C s
39 1.449129 4 C px 11 -1.276750 2 C pz
Vector 184 Occ=0.000000D+00 E= 1.855769D+00
MO Center= 4.5D-01, 7.7D-02, -7.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.710538 7 C pz 70 2.645289 7 C s
86 2.607017 8 C px 121 -2.564693 13 N s
166 -2.565138 16 N s 58 -1.969121 6 C pz
56 -1.917172 6 C px 71 -1.667885 7 C px
100 1.658310 9 C s 23 -1.630888 3 C s
Vector 185 Occ=0.000000D+00 E= 1.859772D+00
MO Center= 6.2D-01, 6.3D-03, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.540364 13 N s 166 -2.544367 16 N s
56 -1.751109 6 C px 86 -1.663432 8 C px
88 -1.121569 8 C pz 58 -0.993947 6 C pz
9 0.972788 2 C px 71 -0.947435 7 C px
136 -0.882246 14 O s 181 0.882791 17 O s
Vector 186 Occ=0.000000D+00 E= 1.897063D+00
MO Center= -9.3D-02, 3.0D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.203188 6 C px 88 1.114987 8 C pz
71 0.976247 7 C px 9 -0.721909 2 C px
169 0.634762 16 N pz 73 0.608301 7 C pz
41 -0.561020 4 C pz 85 -0.538834 8 C s
55 0.534566 6 C s 86 0.507589 8 C px
Vector 187 Occ=0.000000D+00 E= 1.904262D+00
MO Center= 4.0D-01, -1.1D-02, -6.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.197567 7 C s 56 -1.436738 6 C px
211 1.322430 19 N s 86 1.120695 8 C px
88 1.039126 8 C pz 26 -0.987321 3 C pz
73 0.847370 7 C pz 122 0.763084 13 N px
169 -0.710976 16 N pz 41 0.690767 4 C pz
Vector 188 Occ=0.000000D+00 E= 1.943196D+00
MO Center= 2.7D-01, 1.7D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.512680 7 C s 73 4.106474 7 C pz
56 -3.556574 6 C px 86 3.244766 8 C px
71 -2.553022 7 C px 100 2.550501 9 C s
88 2.387454 8 C pz 23 -2.198904 3 C s
169 -2.153368 16 N pz 55 -2.013037 6 C s
Vector 189 Occ=0.000000D+00 E= 1.958934D+00
MO Center= 5.3D-01, -1.3D-01, -8.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.018995 2 C s 38 -2.026494 4 C s
167 1.956949 16 N px 136 -1.843656 14 O s
181 1.846789 17 O s 124 1.655794 13 N pz
24 -1.399105 3 C px 86 1.404915 8 C px
58 1.388555 6 C pz 122 1.232735 13 N px
Vector 190 Occ=0.000000D+00 E= 1.966773D+00
MO Center= -2.4D-01, -1.4D-02, 4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.607618 7 C s 8 -1.378109 2 C s
38 -1.363601 4 C s 214 -1.352275 19 N pz
167 1.336464 16 N px 58 1.320930 6 C pz
88 1.211476 8 C pz 136 1.133857 14 O s
181 1.123192 17 O s 23 -1.084107 3 C s
Vector 191 Occ=0.000000D+00 E= 1.983596D+00
MO Center= 4.1D-02, 3.3D-02, -6.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.843377 19 N px 196 -1.821911 18 O s
151 1.812783 15 O s 169 -1.803502 16 N pz
226 1.508978 20 O s 241 -1.513485 21 O s
122 -1.409219 13 N px 58 -1.166243 6 C pz
86 -1.171820 8 C px 214 -1.135577 19 N pz
Vector 192 Occ=0.000000D+00 E= 1.990424D+00
MO Center= -1.1D-01, -4.3D-02, 1.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.123872 3 C s 124 -1.965831 13 N pz
136 1.940024 14 O s 181 1.935191 17 O s
167 1.847512 16 N px 8 -1.678903 2 C s
38 -1.684757 4 C s 168 -1.525458 16 N py
123 -1.417662 13 N py 151 -1.399098 15 O s
Vector 193 Occ=0.000000D+00 E= 2.022725D+00
MO Center= 1.8D-01, 2.1D-02, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 1.069207 19 N px 226 -0.858708 20 O s
241 0.860103 21 O s 55 0.815584 6 C s
85 -0.813660 8 C s 90 0.791158 8 C dxy
8 0.783923 2 C s 38 -0.786161 4 C s
63 0.766159 6 C dyz 214 0.658458 19 N pz
Vector 194 Occ=0.000000D+00 E= 2.033397D+00
MO Center= -8.9D-01, 2.6D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.790142 19 N px 24 4.702334 3 C px
8 -3.784021 2 C s 38 3.778768 4 C s
226 3.673693 20 O s 241 -3.674126 21 O s
214 -2.962234 19 N pz 26 2.909793 3 C pz
9 2.260092 2 C px 41 1.946370 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.053538D+00
MO Center= 8.0D-02, -3.4D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.177444 6 C pz 38 2.129300 4 C s
8 2.109850 2 C s 73 2.097347 7 C pz
55 -2.086357 6 C s 85 -2.079416 8 C s
100 2.036059 9 C s 86 1.896112 8 C px
23 -1.375089 3 C s 71 -1.298586 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066504D+00
MO Center= -6.4D-01, 1.9D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.914975 3 C pz 31 0.808312 3 C dyz
214 0.788317 19 N pz 70 0.729563 7 C s
246 0.642302 21 O dxy 211 -0.595714 19 N s
88 0.574425 8 C pz 85 0.568243 8 C s
55 0.556928 6 C s 234 -0.552821 20 O dyz
Vector 197 Occ=0.000000D+00 E= 2.083229D+00
MO Center= 3.5D-01, -8.0D-03, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.486207 2 C s 38 -2.490213 4 C s
71 -1.969097 7 C px 212 1.884919 19 N px
56 -1.845125 6 C px 88 -1.798048 8 C pz
24 -1.692026 3 C px 226 -1.336601 20 O s
241 1.337712 21 O s 73 -1.231717 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.104408D+00
MO Center= 2.8D-01, -2.4D-02, -4.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.370370 7 C pz 70 2.949778 7 C s
100 2.502692 9 C s 86 2.293119 8 C px
55 -2.262695 6 C s 85 -2.255599 8 C s
71 -2.091182 7 C px 121 -1.991901 13 N s
166 -1.991744 16 N s 56 -1.841903 6 C px
Vector 199 Occ=0.000000D+00 E= 2.125319D+00
MO Center= 2.4D-01, -1.1D-02, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.833839 7 C s 85 -0.648980 8 C s
55 -0.641840 6 C s 38 0.548216 4 C s
16 -0.544094 2 C dyz 63 -0.539487 6 C dyz
8 0.528958 2 C s 107 -0.521270 9 C dyy
43 0.512096 4 C dxy 90 0.498040 8 C dxy
Vector 200 Occ=0.000000D+00 E= 2.146207D+00
MO Center= 1.2D-01, 6.2D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606319 7 C px 88 2.110645 8 C pz
55 1.833234 6 C s 85 -1.835798 8 C s
8 -1.702652 2 C s 38 1.705586 4 C s
56 1.679148 6 C px 73 1.613884 7 C pz
58 -1.359696 6 C pz 28 0.853787 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.175871D+00
MO Center= 5.3D-01, -2.1D-02, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.419866 7 C s 55 -1.938989 6 C s
85 -1.940718 8 C s 73 1.686449 7 C pz
56 -1.202592 6 C px 100 1.175367 9 C s
23 -1.039509 3 C s 71 -1.044123 7 C px
88 0.941529 8 C pz 86 0.826088 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231695D+00
MO Center= 7.7D-01, -7.0D-03, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.881611 19 N s 108 0.803993 9 C dyz
70 -0.664061 7 C s 78 0.663026 7 C dyz
100 0.577691 9 C s 26 -0.558467 3 C pz
169 0.462048 16 N pz 93 0.437271 8 C dyz
105 -0.433896 9 C dxy 73 0.427902 7 C pz
Vector 203 Occ=0.000000D+00 E= 2.235621D+00
MO Center= 2.0D-01, 4.2D-02, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.309278 13 N s 166 2.309375 16 N s
56 2.120011 6 C px 86 1.933811 8 C px
88 1.402778 8 C pz 71 1.260553 7 C px
58 1.104410 6 C pz 55 0.798805 6 C s
85 -0.798459 8 C s 9 -0.778316 2 C px
Vector 204 Occ=0.000000D+00 E= 2.274244D+00
MO Center= 7.1D-01, 5.7D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.708917 7 C px 88 -3.477859 8 C pz
8 3.386110 2 C s 38 -3.363468 4 C s
58 2.784060 6 C pz 56 -2.491559 6 C px
73 -2.289633 7 C pz 55 -2.251857 6 C s
85 2.236377 8 C s 121 -1.682530 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300209D+00
MO Center= -5.0D-01, 1.6D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.318089 2 C s 38 5.332245 4 C s
211 -4.333526 19 N s 26 4.217175 3 C pz
55 -3.208918 6 C s 85 -3.217176 8 C s
39 3.153342 4 C px 11 -3.099136 2 C pz
23 -2.720446 3 C s 24 -2.605018 3 C px
Vector 206 Occ=0.000000D+00 E= 2.326044D+00
MO Center= 4.8D-01, -5.9D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.639634 6 C px 71 1.452974 7 C px
88 1.274051 8 C pz 121 -1.213097 13 N s
166 1.214481 16 N s 86 1.118807 8 C px
9 -1.074233 2 C px 41 -0.999968 4 C pz
73 0.899348 7 C pz 24 -0.865509 3 C px
Vector 207 Occ=0.000000D+00 E= 2.334189D+00
MO Center= 8.2D-02, 6.7D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.743961 7 C s 26 1.658196 3 C pz
211 -1.662679 19 N s 23 -1.358917 3 C s
9 -1.117097 2 C px 24 -1.029426 3 C px
39 0.968919 4 C px 8 0.897899 2 C s
38 0.895389 4 C s 41 0.760008 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.373863D+00
MO Center= -1.3D+00, 2.2D-02, 2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.133161 19 N dyz 70 -1.019683 7 C s
246 -0.809873 21 O dxy 31 0.759490 3 C dyz
231 0.755153 20 O dxy 216 -0.711283 19 N dxy
234 0.522509 20 O dyz 56 0.498303 6 C px
28 -0.473794 3 C dxy 88 -0.466724 8 C pz
Vector 209 Occ=0.000000D+00 E= 2.406208D+00
MO Center= 5.0D-01, 1.5D-02, -8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.818642 13 N s 166 2.813773 16 N s
211 -2.397250 19 N s 70 -2.227949 7 C s
26 2.181203 3 C pz 86 -2.065209 8 C px
55 -1.581254 6 C s 56 1.579774 6 C px
85 -1.581092 8 C s 122 -1.556768 13 N px
Vector 210 Occ=0.000000D+00 E= 2.417229D+00
MO Center= -3.1D-01, 4.0D-02, 5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.095000 2 C s 38 -2.084750 4 C s
24 -1.980466 3 C px 121 1.655470 13 N s
166 -1.662332 16 N s 86 -1.336424 8 C px
26 -1.226265 3 C pz 122 -1.201578 13 N px
56 -1.169711 6 C px 169 -1.112105 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.470752D+00
MO Center= -3.0D-01, 2.5D-02, 4.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.143196 13 N s 166 1.143622 16 N s
24 1.132721 3 C px 86 1.047472 8 C px
58 1.004200 6 C pz 41 0.968128 4 C pz
11 -0.755032 2 C pz 9 0.702837 2 C px
26 0.706048 3 C pz 85 -0.638087 8 C s
Vector 212 Occ=0.000000D+00 E= 2.506448D+00
MO Center= 2.6D-01, 3.0D-02, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.288371 7 C s 56 -2.182150 6 C px
88 1.886313 8 C pz 38 -1.570549 4 C s
73 1.491987 7 C pz 85 -1.461497 8 C s
8 -0.997380 2 C s 71 -0.924141 7 C px
55 -0.843421 6 C s 41 0.833574 4 C pz
Vector 213 Occ=0.000000D+00 E= 2.506727D+00
MO Center= 1.3D-01, 1.5D-02, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.896051 6 C s 8 2.703122 2 C s
85 -2.640598 8 C s 38 -2.423757 4 C s
88 -1.398091 8 C pz 121 1.196288 13 N s
166 -1.201518 16 N s 122 -1.102899 13 N px
11 -1.095174 2 C pz 169 -1.089136 16 N pz
Vector 214 Occ=0.000000D+00 E= 2.524861D+00
MO Center= 5.4D-01, -8.4D-02, -8.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.746466 7 C s 56 -1.539591 6 C px
55 -1.457633 6 C s 85 -1.453304 8 C s
86 1.367751 8 C px 73 1.355767 7 C pz
88 1.045956 8 C pz 71 -0.841867 7 C px
58 -0.754217 6 C pz 23 -0.742837 3 C s
Vector 215 Occ=0.000000D+00 E= 2.546027D+00
MO Center= 5.1D-01, -5.8D-02, -8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 1.159833 6 C pz 71 -1.103470 7 C px
88 -1.001318 8 C pz 55 -0.855512 6 C s
85 0.857194 8 C s 86 0.796287 8 C px
136 -0.784301 14 O s 181 0.784430 17 O s
167 0.765801 16 N px 121 -0.719108 13 N s
Vector 216 Occ=0.000000D+00 E= 2.550289D+00
MO Center= 3.3D-01, 2.3D-02, -5.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.180797 3 C px 8 -1.645370 2 C s
38 1.645554 4 C s 9 1.611762 2 C px
41 1.557054 4 C pz 26 1.349324 3 C pz
56 -1.185039 6 C px 86 -0.938187 8 C px
212 -0.871918 19 N px 88 -0.859357 8 C pz
Vector 217 Occ=0.000000D+00 E= 2.581235D+00
MO Center= -1.3D+00, 2.7D-02, 2.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.343560 19 N dxy 246 1.039911 21 O dxy
234 0.970824 20 O dyz 219 0.831850 19 N dyz
8 -0.714387 2 C s 38 0.685089 4 C s
28 -0.615166 3 C dxy 46 -0.539769 4 C dyz
55 -0.508033 6 C s 85 0.504013 8 C s
Vector 218 Occ=0.000000D+00 E= 2.592994D+00
MO Center= -6.2D-01, 1.5D-02, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.848667 3 C s 214 2.044918 19 N pz
26 1.379615 3 C pz 41 -1.330395 4 C pz
211 -1.333535 19 N s 212 -1.264265 19 N px
9 1.168944 2 C px 56 1.130071 6 C px
100 -1.000582 9 C s 226 -0.961350 20 O s
Vector 219 Occ=0.000000D+00 E= 2.620837D+00
MO Center= 1.0D-01, -4.8D-02, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.908120 7 C s 23 3.557893 3 C s
8 -2.753901 2 C s 38 -2.759296 4 C s
56 -2.174483 6 C px 88 2.051179 8 C pz
73 1.947060 7 C pz 26 -1.633355 3 C pz
55 -1.607091 6 C s 85 -1.610912 8 C s
Vector 220 Occ=0.000000D+00 E= 2.687614D+00
MO Center= 6.8D-02, 1.5D-01, -9.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.723562 2 C s 38 -5.719450 4 C s
24 -3.423688 3 C px 55 2.910492 6 C s
85 -2.913108 8 C s 58 2.197081 6 C pz
26 -2.116819 3 C pz 86 2.058147 8 C px
39 -2.045358 4 C px 9 -1.672368 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714474D+00
MO Center= 1.8D-01, 3.0D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.937956 6 C s 85 3.935457 8 C s
70 -3.518968 7 C s 23 3.251470 3 C s
8 -2.911525 2 C s 38 -2.914975 4 C s
121 2.435582 13 N s 166 2.434227 16 N s
39 -2.015560 4 C px 73 -1.897925 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.739265D+00
MO Center= 7.7D-01, -3.5D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.301074 13 N s 166 -3.306230 16 N s
151 -2.537442 15 O s 196 2.537482 18 O s
8 -1.944006 2 C s 38 1.936892 4 C s
24 1.331190 3 C px 181 1.109833 17 O s
136 -1.104196 14 O s 199 1.021681 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.751749D+00
MO Center= -2.1D-01, 2.5D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.621558 6 C s 85 3.622076 8 C s
211 3.347905 19 N s 8 -3.007243 2 C s
38 -3.007469 4 C s 70 -2.663607 7 C s
23 2.306866 3 C s 121 -2.048047 13 N s
166 -2.040558 16 N s 39 -1.947696 4 C px
Vector 224 Occ=0.000000D+00 E= 2.765012D+00
MO Center= 6.9D-01, -3.0D-01, -1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.603240 15 O s 196 2.601662 18 O s
8 -2.095505 2 C s 38 -2.091257 4 C s
124 1.501687 13 N pz 168 1.457006 16 N py
123 1.415045 13 N py 136 -1.418118 14 O s
181 -1.414582 17 O s 211 1.358743 19 N s
Vector 225 Occ=0.000000D+00 E= 2.774355D+00
MO Center= -1.6D+00, 1.3D-02, 2.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.530624 19 N px 226 -3.500402 20 O s
241 3.494510 21 O s 214 2.184550 19 N pz
242 1.884324 21 O px 229 1.745220 20 O pz
24 -1.275416 3 C px 232 -1.029622 20 O dxz
245 0.999741 21 O dxx 222 0.912130 20 O s
Vector 226 Occ=0.000000D+00 E= 2.784571D+00
MO Center= 3.0D-01, 1.6D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.423817 2 C s 38 -2.434249 4 C s
136 2.348379 14 O s 181 -2.347550 17 O s
151 -1.594976 15 O s 196 1.599949 18 O s
124 -1.523685 13 N pz 212 1.498024 19 N px
168 1.454822 16 N py 123 -1.397376 13 N py
Vector 227 Occ=0.000000D+00 E= 2.809867D+00
MO Center= -6.7D-01, 1.7D-02, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.713689 3 C s 70 -5.421422 7 C s
55 4.911502 6 C s 85 4.911029 8 C s
211 -4.679134 19 N s 8 -4.155130 2 C s
38 -4.157080 4 C s 73 -2.548096 7 C pz
86 -2.297402 8 C px 39 -2.152448 4 C px
Vector 228 Occ=0.000000D+00 E= 2.873853D+00
MO Center= 2.2D-01, 5.8D-02, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.583868 3 C s 8 -3.005377 2 C s
38 -3.004246 4 C s 55 1.975533 6 C s
85 1.975411 8 C s 211 -1.509737 19 N s
58 1.480483 6 C pz 39 -1.469616 4 C px
11 1.334069 2 C pz 86 -1.274085 8 C px
Vector 229 Occ=0.000000D+00 E= 2.893070D+00
MO Center= 3.2D-01, -7.2D-02, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.373738 4 C s 8 1.360471 2 C s
129 0.847831 13 N dyz 172 0.840431 16 N dxz
24 -0.825798 3 C px 171 0.798571 16 N dxy
88 -0.749903 8 C pz 212 0.745685 19 N px
125 -0.685540 13 N dxx 56 -0.662429 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900180D+00
MO Center= -7.8D-01, 1.1D-02, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.367268 6 C s 85 6.367948 8 C s
70 -5.739262 7 C s 8 -5.443187 2 C s
38 -5.440960 4 C s 23 4.790167 3 C s
39 -3.527095 4 C px 73 -3.320862 7 C pz
11 3.237772 2 C pz 26 -3.014519 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.994024D+00
MO Center= -1.7D-01, 6.4D-02, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.668092 2 C s 38 -1.668391 4 C s
71 -1.359754 7 C px 88 -1.358102 8 C pz
56 -1.018212 6 C px 58 1.000594 6 C pz
73 -0.841688 7 C pz 172 -0.762417 16 N dxz
91 0.743578 8 C dxz 24 -0.735480 3 C px
Vector 232 Occ=0.000000D+00 E= 3.002507D+00
MO Center= -2.3D-01, -4.6D-02, 3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.261943 7 C s 23 3.229483 3 C s
55 1.609941 6 C s 85 1.609008 8 C s
56 1.344198 6 C px 73 -1.256845 7 C pz
8 -1.216103 2 C s 38 -1.217712 4 C s
211 -1.190002 19 N s 86 -1.121379 8 C px
Vector 233 Occ=0.000000D+00 E= 3.070839D+00
MO Center= -2.5D-01, 4.8D-03, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.327209 3 C px 41 1.300132 4 C pz
9 1.223409 2 C px 88 -1.221228 8 C pz
56 -1.126124 6 C px 71 -1.100835 7 C px
91 1.070528 8 C dxz 44 1.062068 4 C dxz
26 0.821287 3 C pz 73 -0.680725 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.270931D+00
MO Center= -1.3D-01, 1.4D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.899678 2 C s 38 2.899873 4 C s
23 -2.728526 3 C s 55 -2.703904 6 C s
85 -2.703915 8 C s 70 2.081973 7 C s
73 1.676981 7 C pz 39 1.648570 4 C px
86 1.626627 8 C px 58 -1.491104 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.555444D+00
MO Center= -5.0D-01, 1.3D-01, 8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.822922 20 O s 241 2.819238 21 O s
136 2.683870 14 O s 181 2.676588 17 O s
55 -1.484961 6 C s 85 -1.487043 8 C s
151 1.464115 15 O s 196 1.460268 18 O s
211 -1.292925 19 N s 214 -1.271364 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.593043D+00
MO Center= 6.8D-01, -4.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.052403 14 O s 181 -3.063982 17 O s
151 2.960818 15 O s 196 -2.970523 18 O s
121 -1.564663 13 N s 166 1.569578 16 N s
122 -1.530858 13 N px 169 -1.272745 16 N pz
58 -1.110843 6 C pz 86 -1.070447 8 C px
Vector 237 Occ=0.000000D+00 E= 3.631588D+00
MO Center= -2.8D-01, 4.8D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.960489 20 O s 241 2.966828 21 O s
136 -2.393099 14 O s 181 -2.385549 17 O s
211 -2.026618 19 N s 151 -1.973342 15 O s
196 -1.962389 18 O s 121 1.755891 13 N s
166 1.750791 16 N s 214 -1.082013 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.712774D+00
MO Center= 6.6D-01, -4.1D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.254519 17 O s 136 4.205336 14 O s
196 4.200265 18 O s 151 -4.144338 15 O s
124 -2.260056 13 N pz 167 -1.873526 16 N px
168 1.868866 16 N py 123 -1.756650 13 N py
169 1.187978 16 N pz 182 -1.129174 17 O px
Vector 239 Occ=0.000000D+00 E= 3.721305D+00
MO Center= 5.3D-01, -1.8D-01, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.708316 15 O s 196 3.641789 18 O s
136 -3.322538 14 O s 181 -3.252351 17 O s
124 1.982519 13 N pz 211 -1.927325 19 N s
167 -1.735398 16 N px 168 1.528941 16 N py
241 1.534276 21 O s 226 1.519849 20 O s
Vector 240 Occ=0.000000D+00 E= 3.730856D+00
MO Center= -2.2D-01, 4.3D-03, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.585420 19 N s 151 2.340154 15 O s
196 2.344566 18 O s 181 -1.931080 17 O s
136 -1.919693 14 O s 226 -1.778508 20 O s
241 -1.772011 21 O s 121 1.544951 13 N s
166 1.548107 16 N s 8 -1.429214 2 C s
Vector 241 Occ=0.000000D+00 E= 3.799745D+00
MO Center= -2.3D-02, -1.4D-03, 3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.658246 20 O s 241 -3.657509 21 O s
121 2.835301 13 N s 166 -2.832974 16 N s
212 -2.618982 19 N px 86 -2.287314 8 C px
24 1.902187 3 C px 56 -1.847606 6 C px
8 -1.649273 2 C s 38 1.648297 4 C s
Vector 242 Occ=0.000000D+00 E= 3.850633D+00
MO Center= -7.6D-01, -2.1D-03, 1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.745517 19 N s 26 -2.971141 3 C pz
86 1.993500 8 C px 121 -1.965356 13 N s
166 -1.962845 16 N s 214 -1.951892 19 N pz
24 1.839046 3 C px 73 1.669626 7 C pz
70 1.641500 7 C s 215 -1.597402 19 N dxx
Vector 243 Occ=0.000000D+00 E= 3.882541D+00
MO Center= -1.2D+00, 3.2D-02, 2.0D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.723331 20 O s 241 -6.724207 21 O s
212 -4.945762 19 N px 24 3.707618 3 C px
214 -3.059400 19 N pz 26 2.294268 3 C pz
242 -2.233909 21 O px 229 -2.111790 20 O pz
41 2.006022 4 C pz 9 1.781182 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958761D+00
MO Center= -5.2D-02, 1.8D-02, 8.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.336424 7 C s 4 1.321478 2 C s
34 1.321511 4 C s 19 1.137365 3 C s
51 1.135887 6 C s 81 1.135794 8 C s
77 -0.830827 7 C dyy 74 -0.793896 7 C dxx
15 -0.788451 2 C dyy 45 -0.788465 4 C dyy
Vector 245 Occ=0.000000D+00 E= 4.009825D+00
MO Center= -2.1D-01, 1.1D-02, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.748681 2 C s 34 -1.747340 4 C s
12 -1.152360 2 C dxx 47 1.118527 4 C dzz
51 -1.116220 6 C s 81 1.115658 8 C s
42 1.101481 4 C dxx 151 1.095950 15 O s
196 -1.094468 18 O s 15 -1.081648 2 C dyy
Vector 246 Occ=0.000000D+00 E= 4.017816D+00
MO Center= 1.6D-01, 1.0D-02, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.809976 7 C s 19 -1.398075 3 C s
74 -1.135576 7 C dxx 79 -1.127403 7 C dzz
77 -1.091901 7 C dyy 151 -1.066811 15 O s
196 -1.067985 18 O s 4 -0.957050 2 C s
34 -0.959379 4 C s 8 -0.942712 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171285D+00
MO Center= 9.8D-01, 1.3D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.116198 9 C s 96 2.192687 9 C s
109 -1.599457 9 C dzz 104 -1.559494 9 C dxx
107 -1.563902 9 C dyy 73 1.435435 7 C pz
26 -1.263580 3 C pz 56 -1.253577 6 C px
70 1.165944 7 C s 86 1.153748 8 C px
Vector 248 Occ=0.000000D+00 E= 4.255719D+00
MO Center= 7.4D-02, 1.5D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.870389 2 C s 38 -1.869978 4 C s
51 1.665363 6 C s 81 -1.665203 8 C s
55 1.350134 6 C s 85 -1.349920 8 C s
64 -1.303945 6 C dzz 94 1.308438 8 C dzz
59 -1.267665 6 C dxx 89 1.261185 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.307019D+00
MO Center= -4.0D-02, 2.3D-02, 6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.972650 3 C s 19 1.720597 3 C s
8 -1.671472 2 C s 38 -1.671967 4 C s
70 1.656344 7 C s 66 1.431774 7 C s
27 -1.395119 3 C dxx 32 -1.357563 3 C dzz
26 -1.228339 3 C pz 100 -1.219720 9 C s
Vector 250 Occ=0.000000D+00 E= 4.601191D+00
MO Center= 1.1D-02, 1.5D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.164883 2 C s 38 3.164795 4 C s
23 -3.143467 3 C s 70 3.156390 7 C s
55 -3.125152 6 C s 85 -3.124900 8 C s
39 1.427540 4 C px 26 1.304286 3 C pz
11 -1.252492 2 C pz 86 1.147958 8 C px
center of mass
--------------
x = -0.03051287 y = 0.00293735 z = 0.04941071
moments of inertia (a.u.)
------------------
3470.504617770514 193.431229165766 95.797360367182
193.431229165766 6577.609813847828 -62.848494415099
95.797360367182 -62.848494415099 3360.128477298761
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 0.310727 0.235965 0.235965 -0.161202
1 0 1 0 0.022579 -0.278136 -0.278136 0.578852
1 0 0 1 -0.500133 -0.395826 -0.395826 0.291520
2 2 0 0 -77.073650 -862.599466 -862.599466 1648.125282
2 1 1 0 1.802888 49.457245 49.457245 -97.111602
2 1 0 1 -2.161585 32.263276 32.263276 -66.688137
2 0 2 0 -65.185920 -65.641008 -65.641008 66.096096
2 0 1 1 -1.817339 -16.253252 -16.253252 30.689165
2 0 0 2 -75.157407 -898.585424 -898.585424 1722.013442
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.054737 -0.065286 4.448074 0.000131 -0.000091 0.000327
2 C 1.075096 -0.038415 2.632216 0.000125 -0.000411 0.000242
3 C -1.554704 0.050891 2.517057 -0.000164 0.000255 0.000295
4 C -2.831021 0.158610 0.215644 -0.000304 -0.000396 -0.000021
5 H -4.889610 0.284886 0.151904 -0.000360 -0.000077 0.000025
6 C -1.400047 0.109752 -2.002307 -0.000148 0.000052 -0.000226
7 C 1.273730 -0.003039 -2.059179 0.000189 0.000239 -0.000275
8 C 2.417581 -0.082720 0.359532 0.000269 0.000028 0.000021
9 C 2.774637 0.093299 -4.476964 -0.000168 0.000118 0.000294
10 H 3.121750 -1.834006 -5.193405 0.000071 -0.000361 -0.000142
11 H 1.747932 1.126980 -5.957969 -0.000183 0.000364 -0.000274
12 H 4.627680 0.983086 -4.175903 0.000361 0.000341 0.000064
13 N 5.207962 -0.244681 0.613293 0.000597 -0.000087 -0.000018
14 O 6.179665 0.977378 2.354101 -0.000371 0.000452 -0.000511
15 O 6.338147 -1.630071 -0.897595 -0.000580 -0.000362 0.000330
16 N -2.876869 0.163025 -4.388322 -0.000215 -0.000081 -0.000560
17 O -4.773575 1.530357 -4.422287 0.000631 0.000417 0.000121
18 O -2.130424 -1.203467 -6.136099 -0.000093 -0.000370 0.000666
19 N -3.028603 0.063064 4.900390 -0.000341 -0.000026 0.000503
20 O -1.815056 -0.025669 6.898447 0.000273 -0.000010 -0.000429
21 O -5.357850 0.161854 4.706596 0.000282 0.000007 -0.000431
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.20 |
----------------------------------------
| WALL | 0.03 | 12.21 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -884.15691049 -6.8D-05 0.00048 0.00020 0.00793 0.02495 784.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09192 0.00035
2 Stretch 2 3 1.39377 0.00031
3 Stretch 2 8 1.39700 0.00031
4 Stretch 3 4 1.39377 0.00031
5 Stretch 3 19 1.48291 -0.00042
6 Stretch 4 5 1.09193 0.00035
7 Stretch 4 6 1.39701 0.00031
8 Stretch 6 7 1.41648 0.00013
9 Stretch 6 16 1.48518 -0.00036
10 Stretch 7 8 1.41647 0.00010
11 Stretch 7 9 1.50678 0.00011
12 Stretch 8 13 1.48517 -0.00037
13 Stretch 9 10 1.10347 0.00040
14 Stretch 9 11 1.09936 0.00047
15 Stretch 9 12 1.09938 0.00048
16 Stretch 13 14 1.23742 -0.00030
17 Stretch 13 15 1.23871 -0.00028
18 Stretch 16 17 1.23744 -0.00027
19 Stretch 16 18 1.23868 -0.00031
20 Stretch 19 20 1.23796 -0.00022
21 Stretch 19 21 1.23795 -0.00024
22 Bend 1 2 3 120.86079 0.00006
23 Bend 1 2 8 121.06051 0.00010
24 Bend 2 3 4 121.56289 0.00007
25 Bend 2 3 19 119.21701 -0.00003
26 Bend 2 8 7 124.06194 0.00010
27 Bend 2 8 13 115.38660 0.00013
28 Bend 3 2 8 118.07826 -0.00015
29 Bend 3 4 5 120.85983 0.00006
30 Bend 3 4 6 118.07882 -0.00016
31 Bend 3 19 20 116.96172 -0.00019
32 Bend 3 19 21 116.96288 -0.00019
33 Bend 4 3 19 119.21585 -0.00003
34 Bend 4 6 7 124.06067 0.00009
35 Bend 4 6 16 115.38353 0.00012
36 Bend 5 4 6 121.06093 0.00010
37 Bend 6 7 8 114.13640 0.00006
38 Bend 6 7 9 122.89785 -0.00002
39 Bend 6 16 17 116.75966 -0.00010
40 Bend 6 16 18 117.12281 -0.00021
41 Bend 7 6 16 120.55398 -0.00020
42 Bend 7 8 13 120.54960 -0.00023
43 Bend 7 9 10 110.37782 0.00004
44 Bend 7 9 11 111.20175 -0.00003
45 Bend 7 9 12 111.19847 -0.00003
46 Bend 8 7 9 122.88975 -0.00005
47 Bend 8 13 14 116.76286 -0.00010
48 Bend 8 13 15 117.11808 -0.00023
49 Bend 10 9 11 107.29015 0.00003
50 Bend 10 9 12 107.28738 0.00003
51 Bend 11 9 12 109.32992 -0.00004
52 Bend 14 13 15 126.09861 0.00033
53 Bend 17 16 18 126.09706 0.00032
54 Bend 20 19 21 126.07539 0.00038
55 Torsion 1 2 3 4 178.15034 0.00005
56 Torsion 1 2 3 19 -1.09376 0.00001
57 Torsion 1 2 8 7 -178.74023 -0.00001
58 Torsion 1 2 8 13 1.75516 -0.00001
59 Torsion 2 3 4 5 -178.15365 -0.00005
60 Torsion 2 3 4 6 1.61345 -0.00003
61 Torsion 2 3 19 20 -0.47847 0.00002
62 Torsion 2 3 19 21 179.49829 0.00001
63 Torsion 2 8 7 6 -0.43292 -0.00003
64 Torsion 2 8 7 9 176.47832 -0.00013
65 Torsion 2 8 13 14 -38.48923 -0.00034
66 Torsion 2 8 13 15 139.96714 -0.00030
67 Torsion 3 2 8 7 1.02082 0.00000
68 Torsion 3 2 8 13 -178.48379 -0.00000
69 Torsion 3 4 6 7 -1.02553 -0.00000
70 Torsion 3 4 6 16 178.48362 0.00000
71 Torsion 4 3 2 8 -1.61122 0.00003
72 Torsion 4 3 19 20 -179.74051 -0.00002
73 Torsion 4 3 19 21 0.23625 -0.00003
74 Torsion 4 6 7 8 0.43534 0.00003
75 Torsion 4 6 7 9 -176.47562 0.00013
76 Torsion 4 6 16 17 38.50545 0.00034
77 Torsion 4 6 16 18 -139.95032 0.00031
78 Torsion 5 4 3 19 1.09045 -0.00001
79 Torsion 5 4 6 7 178.74108 0.00001
80 Torsion 5 4 6 16 -1.74977 0.00002
81 Torsion 6 4 3 19 -179.14244 0.00000
82 Torsion 6 7 8 13 179.04739 -0.00003
83 Torsion 6 7 9 10 -91.70316 -0.00005
84 Torsion 6 7 9 11 27.25447 -0.00000
85 Torsion 6 7 9 12 149.34476 -0.00010
86 Torsion 7 6 16 17 -141.96675 0.00035
87 Torsion 7 6 16 18 39.57748 0.00031
88 Torsion 7 8 13 14 141.98732 -0.00035
89 Torsion 7 8 13 15 -39.55631 -0.00031
90 Torsion 8 2 3 19 179.14469 -0.00001
91 Torsion 8 7 6 16 -179.04970 0.00003
92 Torsion 8 7 9 10 91.65420 0.00005
93 Torsion 8 7 9 11 -149.38817 0.00010
94 Torsion 8 7 9 12 -27.29788 0.00001
95 Torsion 9 7 6 16 4.03934 0.00013
96 Torsion 9 7 8 13 -4.04137 -0.00013
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 785.9
Time prior to 1st pass: 786.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1542516973 -1.98D+03 6.55D-04 1.07D-02 794.3
d= 0,ls=0.0,diis 2 -884.1570059426 -2.75D-03 9.26D-05 3.08D-04 802.9
d= 0,ls=0.0,diis 3 -884.1570244727 -1.85D-05 6.62D-05 1.57D-04 811.0
d= 0,ls=0.0,diis 4 -884.1570097579 1.47D-05 4.27D-05 3.11D-04 819.1
d= 0,ls=0.0,diis 5 -884.1570417257 -3.20D-05 8.02D-06 5.27D-06 827.7
d= 0,ls=0.0,diis 6 -884.1570423230 -5.97D-07 2.51D-06 3.32D-07 836.2
Total DFT energy = -884.157042323037
One electron energy = -3376.440173833676
Coulomb energy = 1510.511249664736
Exchange-Corr. energy = -110.760237721161
Nuclear repulsion energy = 1092.532119567064
Numeric. integr. density = 116.000017863203
Total iterative time = 50.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883583D+01
MO Center= 3.4D+00, -8.2D-01, -4.9D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992420 15 O s 147 0.026909 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883581D+01
MO Center= -1.1D+00, -6.0D-01, -3.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992420 18 O s 192 0.026910 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883506D+01
MO Center= -2.5D+00, 7.9D-01, -2.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992524 17 O s 177 0.026939 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883502D+01
MO Center= 3.3D+00, 5.0D-01, 1.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992524 14 O s 132 0.026939 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883135D+01
MO Center= -9.6D-01, -1.7D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992505 20 O s 222 0.026813 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883129D+01
MO Center= -2.8D+00, 8.1D-02, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992505 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425761D+01
MO Center= -1.5D+00, 9.6D-02, -2.3D+00, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992091 16 N s 162 0.036252 16 N s
116 -0.027517 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425761D+01
MO Center= 2.8D+00, -1.2D-01, 3.3D-01, r^2= 4.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992091 13 N s 117 0.036251 13 N s
161 0.027510 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425524D+01
MO Center= -1.6D+00, 3.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036291 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001014D+01
MO Center= 3.9D-01, 6.8D-03, -3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.741105 8 C s 50 0.659725 6 C s
81 0.039720 8 C s 51 0.035366 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001013D+01
MO Center= 1.5D-01, 1.9D-02, -5.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.741243 6 C s 80 -0.659880 8 C s
51 0.039657 6 C s 81 -0.035296 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000492D+01
MO Center= -8.2D-01, 2.6D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992364 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000011D+01
MO Center= 6.8D-01, 2.8D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992297 7 C s 66 0.053222 7 C s
Vector 14 Occ=2.000000D+00 E=-9.978706D+00
MO Center= -1.4D+00, 8.4D-02, 1.4D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.980472 4 C s 3 -0.153270 2 C s
34 0.053109 4 C s
Vector 15 Occ=2.000000D+00 E=-9.978705D+00
MO Center= 5.2D-01, -1.6D-02, 1.4D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.980474 2 C s 33 0.153286 4 C s
4 0.053145 2 C s 8 -0.025608 2 C s
Vector 16 Occ=2.000000D+00 E=-9.936208D+00
MO Center= 1.5D+00, 3.6D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992547 9 C s 96 0.053797 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153091D+00
MO Center= 6.5D-01, -2.1D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250627 16 N s 117 0.248178 13 N s
166 0.169948 16 N s 121 0.168178 13 N s
177 0.165146 17 O s 192 0.164686 18 O s
132 0.163507 14 O s 147 0.163086 15 O s
196 0.136877 18 O s 151 0.135554 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152981D+00
MO Center= 7.0D-01, -2.3D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.249357 13 N s 162 -0.246894 16 N s
121 0.179994 13 N s 166 -0.178327 16 N s
132 0.164957 14 O s 147 0.164769 15 O s
177 -0.163354 17 O s 192 -0.163133 18 O s
136 0.136881 14 O s 151 0.136440 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149553D+00
MO Center= -1.7D+00, 3.1D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352855 19 N s 211 0.241949 19 N s
222 0.232231 20 O s 237 0.232097 21 O s
226 0.190048 20 O s 241 0.189897 21 O s
206 -0.164258 19 N s 238 0.129784 21 O px
225 -0.109850 20 O pz 221 -0.105841 20 O s
Vector 20 Occ=2.000000D+00 E=-9.921000D-01
MO Center= 6.2D-01, -2.2D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.225842 17 O s 192 -0.226188 18 O s
132 0.218985 14 O s 147 -0.219279 15 O s
196 -0.215864 18 O s 181 0.214423 17 O s
151 -0.209313 15 O s 136 0.207936 14 O s
120 0.181249 13 N pz 163 -0.151758 16 N px
Vector 21 Occ=2.000000D+00 E=-9.919838D-01
MO Center= 7.6D-01, -3.1D-02, -1.1D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.226784 15 O s 132 0.225466 14 O s
192 0.219907 18 O s 177 -0.218587 17 O s
151 -0.215170 15 O s 136 0.213533 14 O s
196 0.208600 18 O s 181 -0.206998 17 O s
120 0.186754 13 N pz 163 0.146731 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889066D-01
MO Center= -1.8D+00, 3.1D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314660 20 O s 241 -0.314733 21 O s
222 0.312772 20 O s 237 -0.312856 21 O s
208 0.277050 19 N px 210 0.171432 19 N pz
221 -0.141369 20 O s 236 0.141408 21 O s
238 -0.128465 21 O px 225 -0.118051 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.681390D-01
MO Center= -3.2D-02, 1.8D-02, 5.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184617 6 C s 81 0.184621 8 C s
66 0.177244 7 C s 19 0.175092 3 C s
4 0.160927 2 C s 34 0.160920 4 C s
55 0.130698 6 C s 85 0.130701 8 C s
23 0.123463 3 C s 50 -0.095835 6 C s
Vector 24 Occ=2.000000D+00 E=-7.927135D-01
MO Center= -3.0D-01, 1.8D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262882 3 C s 66 -0.191634 7 C s
210 -0.163289 19 N pz 23 0.161732 3 C s
18 -0.131873 3 C s 70 -0.118461 7 C s
211 0.114264 19 N s 51 -0.109158 6 C s
81 -0.109074 8 C s 4 0.102465 2 C s
Vector 25 Occ=2.000000D+00 E=-7.883050D-01
MO Center= 2.3D-01, 1.2D-02, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227587 6 C s 81 -0.227626 8 C s
118 0.180636 13 N px 165 0.153462 16 N pz
4 -0.149312 2 C s 34 0.149358 4 C s
55 0.140666 6 C s 85 -0.140693 8 C s
121 -0.114191 13 N s 166 0.114169 16 N s
Vector 26 Occ=2.000000D+00 E=-7.162332D-01
MO Center= 5.5D-01, 2.8D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243834 9 C s 100 0.230484 9 C s
66 0.183913 7 C s 70 0.164370 7 C s
95 -0.129806 9 C s 52 0.119113 6 C px
210 -0.116623 19 N pz 211 0.114590 19 N s
118 0.111642 13 N px 84 -0.106598 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.840646D-01
MO Center= -2.2D-01, 6.6D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.185898 19 N s 118 -0.176593 13 N px
210 -0.175795 19 N pz 82 0.172426 8 C px
22 0.164367 3 C pz 121 0.159295 13 N s
166 0.159339 16 N s 54 -0.153767 6 C pz
207 0.150935 19 N s 165 0.149072 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.736009D-01
MO Center= -1.1D-01, 3.0D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236354 2 C s 34 -0.236329 4 C s
8 0.226053 2 C s 38 -0.226024 4 C s
20 0.169947 3 C px 121 -0.163892 13 N s
166 0.163869 16 N s 54 -0.161472 6 C pz
118 0.138677 13 N px 82 -0.134144 8 C px
Vector 29 Occ=2.000000D+00 E=-6.343396D-01
MO Center= 4.8D-01, 3.0D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278558 9 C s 96 0.246108 9 C s
211 -0.191280 19 N s 66 -0.161817 7 C s
69 -0.158693 7 C pz 52 -0.156066 6 C px
8 0.152087 2 C s 38 0.152088 4 C s
70 -0.145990 7 C s 84 0.133945 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.606155D-01
MO Center= 4.8D-01, 3.6D-02, -7.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262609 13 N s 166 -0.262660 16 N s
136 -0.238493 14 O s 181 0.238552 17 O s
67 -0.193378 7 C px 151 -0.187976 15 O s
196 0.188015 18 O s 117 0.168741 13 N s
162 -0.168777 16 N s 55 0.164293 6 C s
Vector 31 Occ=2.000000D+00 E=-5.562208D-01
MO Center= -2.2D-01, -5.9D-02, 3.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247349 19 N s 226 -0.199542 20 O s
241 -0.199503 21 O s 151 0.198095 15 O s
196 0.198024 18 O s 121 -0.189721 13 N s
166 -0.189668 16 N s 5 0.179639 2 C px
37 -0.169502 4 C pz 19 -0.159486 3 C s
Vector 32 Occ=2.000000D+00 E=-5.287183D-01
MO Center= -7.5D-01, 4.7D-02, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.265192 20 O s 241 0.265023 21 O s
211 -0.227527 19 N s 210 -0.185848 19 N pz
238 -0.178749 21 O px 223 0.172843 20 O px
136 0.156700 14 O s 181 0.156717 17 O s
222 0.147432 20 O s 237 0.147353 21 O s
Vector 33 Occ=2.000000D+00 E=-5.232812D-01
MO Center= 2.8D-01, -5.2D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.171906 13 N py 164 -0.169979 16 N py
120 -0.168511 13 N pz 20 0.164916 3 C px
37 -0.163524 4 C pz 84 -0.158279 8 C pz
52 -0.147241 6 C px 165 0.145390 16 N pz
5 -0.143084 2 C px 149 0.139073 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086486D-01
MO Center= 2.7D-01, -9.8D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.227107 13 N py 164 0.212120 16 N py
163 0.200482 16 N px 150 -0.161298 15 O pz
120 -0.157282 13 N pz 134 0.158013 14 O py
179 0.156690 17 O py 193 0.136855 18 O px
209 0.133044 19 N py 151 0.118973 15 O s
Vector 35 Occ=2.000000D+00 E=-5.024638D-01
MO Center= -1.4D+00, 4.4D-02, 2.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.471228 19 N py 213 0.243418 19 N py
239 0.237759 21 O py 224 0.235395 20 O py
21 0.130419 3 C py 243 0.121877 21 O py
228 0.120743 20 O py 163 -0.068728 16 N px
181 -0.062774 17 O s 25 0.061227 3 C py
Vector 36 Occ=2.000000D+00 E=-4.986484D-01
MO Center= 2.0D-01, 1.8D-02, -3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240051 13 N px 165 0.199470 16 N pz
82 -0.182958 8 C px 7 -0.173397 2 C pz
54 -0.169664 6 C pz 136 -0.145576 14 O s
181 0.144824 17 O s 163 0.137208 16 N px
35 -0.132868 4 C px 151 -0.132749 15 O s
Vector 37 Occ=2.000000D+00 E=-4.927784D-01
MO Center= 5.4D-02, 9.9D-02, -7.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.203916 16 N py 119 0.194617 13 N py
136 -0.188192 14 O s 181 -0.188231 17 O s
135 -0.173691 14 O pz 178 0.165855 17 O px
23 -0.157779 3 C s 5 0.155879 2 C px
118 0.155258 13 N px 165 -0.140678 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.882121D-01
MO Center= 5.0D-01, -5.0D-02, -8.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267277 13 N py 164 -0.266570 16 N py
151 0.208730 15 O s 196 -0.208784 18 O s
178 -0.186085 17 O px 136 -0.184598 14 O s
181 0.184551 17 O s 195 0.180609 18 O pz
150 -0.160682 15 O pz 135 -0.157266 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.795945D-01
MO Center= 2.0D-01, -8.1D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.198599 15 O s 196 0.198766 18 O s
120 0.189533 13 N pz 8 -0.163973 2 C s
38 -0.164012 4 C s 35 0.157099 4 C px
136 -0.152020 14 O s 181 -0.152158 17 O s
7 -0.150094 2 C pz 195 -0.141552 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733490D-01
MO Center= -1.1D+00, 2.7D-02, 1.7D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.279118 20 O s 238 -0.278816 21 O px
241 0.279260 21 O s 208 0.264834 19 N px
225 -0.260696 20 O pz 210 0.163789 19 N pz
120 0.148939 13 N pz 222 -0.140802 20 O s
237 0.140887 21 O s 163 0.134069 16 N px
Vector 41 Occ=2.000000D+00 E=-4.651599D-01
MO Center= 3.3D-01, -4.4D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183028 7 C s 99 0.168576 9 C pz
120 0.154452 13 N pz 210 0.153394 19 N pz
7 0.146114 2 C pz 151 0.145601 15 O s
196 0.145669 18 O s 136 -0.132859 14 O s
181 -0.132867 17 O s 66 0.129973 7 C s
Vector 42 Occ=2.000000D+00 E=-4.534940D-01
MO Center= 4.8D-03, 5.6D-02, -2.8D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.195678 13 N pz 84 -0.179534 8 C pz
163 0.174530 16 N px 67 0.166825 7 C px
37 -0.164072 4 C pz 238 0.157965 21 O px
52 -0.153809 6 C px 179 0.152950 17 O py
134 -0.145783 14 O py 41 -0.144101 4 C pz
Vector 43 Occ=2.000000D+00 E=-4.170117D-01
MO Center= 9.0D-01, -8.7D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322628 9 C py 68 0.246718 7 C py
110 -0.180388 10 H s 102 0.161023 9 C py
53 0.145136 6 C py 83 0.144181 8 C py
72 0.125934 7 C py 111 -0.122327 10 H s
6 0.099481 2 C py 36 0.097754 4 C py
Vector 44 Occ=2.000000D+00 E=-4.043816D-01
MO Center= -1.3D-01, 7.5D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253855 4 C px 5 0.246657 2 C px
20 -0.237506 3 C px 97 0.173846 9 C px
1 0.165026 1 H s 48 -0.165021 5 H s
7 0.161216 2 C pz 9 0.149786 2 C px
37 0.148458 4 C pz 22 -0.146940 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.884084D-01
MO Center= 6.1D-01, 4.6D-02, -9.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313582 7 C pz 99 -0.289838 9 C pz
84 -0.201115 8 C pz 7 0.193172 2 C pz
67 -0.193983 7 C px 97 0.181389 9 C px
52 0.180471 6 C px 103 -0.161178 9 C pz
35 -0.148279 4 C px 37 0.135294 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.761857D-01
MO Center= 3.0D-01, -7.8D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.274596 9 C py 21 -0.227444 3 C py
6 -0.209962 2 C py 36 -0.209856 4 C py
110 -0.174612 10 H s 53 -0.151251 6 C py
83 -0.151878 8 C py 102 0.140850 9 C py
25 -0.128864 3 C py 111 -0.126979 10 H s
Vector 47 Occ=2.000000D+00 E=-3.754293D-01
MO Center= 1.0D+00, 1.5D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308424 9 C px 114 0.197930 12 H s
112 -0.196850 11 H s 99 0.191000 9 C pz
115 0.160006 12 H s 113 -0.158999 11 H s
84 0.151490 8 C pz 101 0.150756 9 C px
35 -0.149635 4 C px 67 -0.136548 7 C px
Vector 48 Occ=2.000000D+00 E=-3.080512D-01
MO Center= -9.3D-02, 5.6D-02, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268670 8 C py 53 -0.266846 6 C py
6 0.244801 2 C py 36 -0.242118 4 C py
10 0.166027 2 C py 40 -0.165466 4 C py
87 0.166269 8 C py 57 -0.164834 6 C py
180 -0.162493 17 O pz 224 0.135020 20 O py
Vector 49 Occ=2.000000D+00 E=-3.014021D-01
MO Center= 7.4D-01, -4.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.264203 15 O py 134 0.259247 14 O py
179 0.255197 17 O py 194 -0.253724 18 O py
150 0.212205 15 O pz 193 -0.208711 18 O px
135 -0.189580 14 O pz 153 -0.186491 15 O py
138 0.179246 14 O py 198 -0.179654 18 O py
Vector 50 Occ=2.000000D+00 E=-2.975587D-01
MO Center= 7.0D-01, -2.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.266183 15 O py 194 0.262059 18 O py
134 0.253662 14 O py 179 -0.246772 17 O py
135 -0.203675 14 O pz 153 -0.185079 15 O py
150 0.183631 15 O pz 198 0.182640 18 O py
178 -0.180115 17 O px 138 0.178042 14 O py
Vector 51 Occ=2.000000D+00 E=-2.953350D-01
MO Center= -1.6D+00, 2.3D-02, 2.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.450856 20 O py 239 -0.450642 21 O py
228 0.313689 20 O py 243 -0.313553 21 O py
53 0.085959 6 C py 83 -0.086114 8 C py
150 -0.076085 15 O pz 193 -0.072807 18 O px
57 0.069097 6 C py 87 -0.068800 8 C py
Vector 52 Occ=2.000000D+00 E=-2.924276D-01
MO Center= 1.1D-01, -1.2D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.254630 3 C py 68 -0.218232 7 C py
148 -0.189365 15 O px 25 0.159832 3 C py
193 0.157538 18 O px 53 -0.150215 6 C py
72 -0.148223 7 C py 83 -0.145678 8 C py
98 0.134658 9 C py 240 -0.134142 21 O pz
Vector 53 Occ=2.000000D+00 E=-2.890871D-01
MO Center= -8.6D-02, 1.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.269569 14 O px 180 -0.266654 17 O pz
21 0.200052 3 C py 137 0.183999 14 O px
184 -0.180807 17 O pz 240 0.169442 21 O pz
148 0.167267 15 O px 195 -0.161654 18 O pz
68 -0.145104 7 C py 25 0.141011 3 C py
Vector 54 Occ=2.000000D+00 E=-2.787567D-01
MO Center= -1.0D+00, 1.2D-01, 1.7D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.326313 21 O pz 225 0.286109 20 O pz
23 0.252058 3 C s 223 -0.223290 20 O px
244 0.224191 21 O pz 133 -0.205113 14 O px
229 0.200914 20 O pz 180 0.191066 17 O pz
22 0.169790 3 C pz 238 -0.156935 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774963D-01
MO Center= 6.9D-01, -1.3D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.317150 15 O px 133 0.266016 14 O px
195 0.238135 18 O pz 193 0.229995 18 O px
152 0.225845 15 O px 180 0.225140 17 O pz
137 0.189127 14 O px 199 0.173885 18 O pz
82 0.166390 8 C px 184 0.158531 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.637612D-01
MO Center= 6.0D-01, -1.8D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.289997 15 O px 193 -0.274059 18 O px
180 0.241721 17 O pz 152 0.195087 15 O px
197 -0.188510 18 O px 133 -0.186360 14 O px
150 0.180828 15 O pz 195 -0.163105 18 O pz
184 0.161804 17 O pz 68 -0.157838 7 C py
Vector 57 Occ=2.000000D+00 E=-2.636989D-01
MO Center= -1.7D+00, 2.9D-02, 2.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.457682 21 O pz 223 0.452266 20 O px
227 0.309146 20 O px 244 0.307770 21 O pz
225 -0.156875 20 O pz 8 -0.134367 2 C s
88 0.123869 8 C pz 38 0.116572 4 C s
41 -0.103686 4 C pz 9 -0.096604 2 C px
Vector 58 Occ=2.000000D+00 E=-2.580893D-01
MO Center= 5.0D-01, 8.7D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301985 17 O pz 133 0.279474 14 O px
193 -0.233562 18 O px 148 -0.204971 15 O px
184 0.204692 17 O pz 137 0.188511 14 O px
134 -0.174719 14 O py 150 -0.168365 15 O pz
179 0.158261 17 O py 197 -0.157887 18 O px
Vector 59 Occ=0.000000D+00 E=-1.506462D-01
MO Center= -5.3D-01, 1.5D-02, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307959 19 N py 68 0.298120 7 C py
72 0.274909 7 C py 224 -0.268732 20 O py
239 -0.268879 21 O py 228 -0.223908 20 O py
243 -0.224017 21 O py 213 0.216004 19 N py
25 0.182485 3 C py 10 -0.164202 2 C py
Vector 60 Occ=0.000000D+00 E=-1.469747D-01
MO Center= 3.4D-01, -1.7D-02, -5.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.242670 2 C py 10 0.242682 2 C py
40 -0.243582 4 C py 36 -0.242330 4 C py
119 -0.225576 13 N py 164 0.219514 16 N py
149 0.193471 15 O py 194 -0.191160 18 O py
134 0.184267 14 O py 179 -0.178132 17 O py
Vector 61 Occ=0.000000D+00 E=-1.359408D-01
MO Center= -2.8D-02, -2.9D-03, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.269285 19 N py 119 0.244666 13 N py
164 0.238704 16 N py 224 -0.211086 20 O py
239 -0.210781 21 O py 70 -0.209409 7 C s
123 0.204552 13 N py 168 0.201647 16 N py
213 0.201216 19 N py 134 -0.186954 14 O py
Vector 62 Occ=0.000000D+00 E=-7.625221D-02
MO Center= 2.1D-01, 2.0D-02, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.350806 6 C py 87 -0.349805 8 C py
53 0.324170 6 C py 83 -0.324567 8 C py
10 0.301163 2 C py 40 -0.298544 4 C py
6 0.241636 2 C py 36 -0.240658 4 C py
119 0.212597 13 N py 164 -0.205685 16 N py
Vector 63 Occ=0.000000D+00 E=-6.555368D-02
MO Center= -3.6D-01, -8.0D-03, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.368783 3 C py 209 -0.354964 19 N py
72 0.343851 7 C py 21 0.341425 3 C py
68 0.310658 7 C py 213 -0.285182 19 N py
57 -0.220623 6 C py 87 -0.218777 8 C py
53 -0.210387 6 C py 83 -0.208556 8 C py
Vector 64 Occ=0.000000D+00 E= 9.845611D-03
MO Center= -1.1D-01, 3.1D-02, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773982 13 N s 166 0.774124 16 N s
211 0.682316 19 N s 55 -0.610045 6 C s
85 -0.609875 8 C s 2 0.548281 1 H s
49 0.548364 5 H s 100 0.485353 9 C s
23 -0.408275 3 C s 86 -0.323630 8 C px
Vector 65 Occ=0.000000D+00 E= 4.826094D-02
MO Center= -4.7D-02, -5.5D-02, 7.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.498578 10 H s 25 -0.489663 3 C py
10 0.448052 2 C py 40 0.443651 4 C py
87 -0.366947 8 C py 57 -0.360860 6 C py
21 -0.350119 3 C py 6 0.294533 2 C py
36 0.293710 4 C py 72 0.291701 7 C py
Vector 66 Occ=0.000000D+00 E= 6.420703D-02
MO Center= 2.4D-01, 7.5D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.802487 13 N s 166 -0.803706 16 N s
2 0.745616 1 H s 49 -0.744118 5 H s
113 -0.570235 11 H s 115 0.570594 12 H s
39 -0.388960 4 C px 101 -0.386228 9 C px
9 -0.366446 2 C px 86 -0.330248 8 C px
Vector 67 Occ=0.000000D+00 E= 6.655179D-02
MO Center= 1.3D-01, 8.2D-02, -2.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.290044 9 C s 211 -0.842797 19 N s
113 -0.566850 11 H s 115 -0.565889 12 H s
58 0.552005 6 C pz 2 -0.524499 1 H s
49 -0.526098 5 H s 86 -0.492921 8 C px
11 0.486095 2 C pz 111 -0.446028 10 H s
Vector 68 Occ=0.000000D+00 E= 8.380387D-02
MO Center= 1.1D+00, -1.5D-01, -1.9D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.755331 9 C s 111 -1.189932 10 H s
113 -0.790322 11 H s 115 -0.791056 12 H s
121 -0.621860 13 N s 166 -0.622471 16 N s
103 -0.476048 9 C pz 211 0.444812 19 N s
70 -0.422044 7 C s 101 0.282322 9 C px
Vector 69 Occ=0.000000D+00 E= 1.061939D-01
MO Center= 1.1D+00, 3.1D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.193224 11 H s 115 -1.192692 12 H s
101 0.892019 9 C px 55 0.778823 6 C s
85 -0.778914 8 C s 121 0.560983 13 N s
166 -0.560421 16 N s 103 0.552036 9 C pz
11 -0.337213 2 C pz 2 0.291227 1 H s
Vector 70 Occ=0.000000D+00 E= 1.163888D-01
MO Center= -6.9D-01, 5.9D-02, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.303691 1 H s 49 1.303725 5 H s
39 1.069852 4 C px 26 1.040324 3 C pz
211 -1.008731 19 N s 11 -0.909168 2 C pz
73 0.770696 7 C pz 86 0.714016 8 C px
24 -0.642830 3 C px 100 0.620327 9 C s
Vector 71 Occ=0.000000D+00 E= 1.276506D-01
MO Center= 1.3D+00, -2.7D-01, -2.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.364740 10 H s 102 1.192635 9 C py
113 -0.872318 11 H s 115 -0.872457 12 H s
70 0.648072 7 C s 98 0.417993 9 C py
72 -0.389225 7 C py 151 0.267185 15 O s
196 0.267195 18 O s 23 0.259453 3 C s
Vector 72 Occ=0.000000D+00 E= 1.345017D-01
MO Center= -3.3D-01, 5.5D-02, 5.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.192982 1 H s 49 -1.192913 5 H s
8 -1.090981 2 C s 38 1.091119 4 C s
121 -0.830574 13 N s 166 0.830368 16 N s
55 -0.787825 6 C s 85 0.788211 8 C s
39 -0.574730 4 C px 9 -0.429511 2 C px
Vector 73 Occ=0.000000D+00 E= 1.517316D-01
MO Center= 5.1D-01, 4.5D-02, -8.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.883014 7 C s 23 1.565112 3 C s
103 -0.950553 9 C pz 55 -0.821553 6 C s
85 -0.821189 8 C s 100 -0.808606 9 C s
41 -0.650165 4 C pz 9 0.603556 2 C px
101 0.573852 9 C px 121 0.568465 13 N s
Vector 74 Occ=0.000000D+00 E= 1.783710D-01
MO Center= 3.3D-01, 3.7D-02, -5.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.779057 13 N s 166 -0.779389 16 N s
122 0.743075 13 N px 24 0.707191 3 C px
136 -0.657405 14 O s 181 0.657739 17 O s
169 0.572127 16 N pz 8 -0.566810 2 C s
38 0.565990 4 C s 41 0.525193 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.833909D-01
MO Center= -1.5D+00, 4.2D-02, 2.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.132133 19 N s 214 0.991239 19 N pz
70 0.952368 7 C s 226 -0.845944 20 O s
241 -0.845852 21 O s 26 0.793288 3 C pz
212 -0.612695 19 N px 242 -0.608677 21 O px
227 0.531998 20 O px 9 -0.495031 2 C px
Vector 76 Occ=0.000000D+00 E= 1.913720D-01
MO Center= 8.2D-01, 2.7D-03, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.257954 9 C s 122 0.750342 13 N px
8 0.737047 2 C s 38 0.737180 4 C s
58 -0.727479 6 C pz 86 0.663321 8 C px
169 -0.663087 16 N pz 121 0.653950 13 N s
166 0.653366 16 N s 70 -0.641754 7 C s
Vector 77 Occ=0.000000D+00 E= 2.036001D-01
MO Center= -2.2D-01, 9.7D-02, 3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -1.196027 6 C s 85 1.197021 8 C s
11 1.173328 2 C pz 58 -1.101376 6 C pz
86 -1.046338 8 C px 39 0.940492 4 C px
41 -0.738831 4 C pz 8 -0.689639 2 C s
38 0.689663 4 C s 2 -0.679684 1 H s
Vector 78 Occ=0.000000D+00 E= 2.113298D-01
MO Center= 3.4D-01, 2.5D-03, -5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.843674 7 C pz 23 1.677398 3 C s
100 1.671046 9 C s 103 1.265827 9 C pz
71 -1.137496 7 C px 55 -1.068130 6 C s
85 -1.067143 8 C s 9 0.921552 2 C px
86 0.921193 8 C px 41 -0.903384 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.401148D-01
MO Center= 1.4D-01, 2.0D-02, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.153886 6 C s 85 -2.152547 8 C s
71 1.208044 7 C px 41 0.853799 4 C pz
24 0.823029 3 C px 73 0.747849 7 C pz
9 0.678962 2 C px 101 -0.608296 9 C px
11 -0.548661 2 C pz 169 -0.539616 16 N pz
Vector 80 Occ=0.000000D+00 E= 2.541891D-01
MO Center= 4.8D-02, 1.2D-02, -7.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.797381 3 C s 55 -1.030007 6 C s
85 -1.033050 8 C s 41 -0.962062 4 C pz
9 0.808264 2 C px 70 -0.760065 7 C s
56 0.701021 6 C px 88 -0.702669 8 C pz
136 0.626351 14 O s 181 0.626724 17 O s
Vector 81 Occ=0.000000D+00 E= 2.658091D-01
MO Center= 2.4D-02, -1.3D-03, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.805277 13 N pz 212 -0.771551 19 N px
136 -0.696307 14 O s 181 0.696188 17 O s
151 0.669428 15 O s 167 0.668273 16 N px
196 -0.669385 18 O s 168 -0.657924 16 N py
123 0.624661 13 N py 226 0.601675 20 O s
Vector 82 Occ=0.000000D+00 E= 3.536979D-01
MO Center= -1.3D-01, 8.5D-02, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.391533 4 C pz 24 3.201454 3 C px
9 3.157524 2 C px 88 -2.829888 8 C pz
71 -2.736098 7 C px 56 -2.630801 6 C px
26 1.964034 3 C pz 73 -1.710449 7 C pz
11 -1.268117 2 C pz 212 -1.131856 19 N px
Vector 83 Occ=0.000000D+00 E= 3.548248D-01
MO Center= 3.1D-01, 5.2D-02, -5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.593665 2 C s 38 3.600684 4 C s
55 -2.816969 6 C s 85 -2.814898 8 C s
23 -2.798973 3 C s 39 2.640616 4 C px
58 -2.504912 6 C pz 86 2.494872 8 C px
26 2.481346 3 C pz 11 -2.408669 2 C pz
Vector 84 Occ=0.000000D+00 E= 3.635361D-01
MO Center= 3.1D-01, 1.4D-02, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.583577 7 C s 56 -2.289311 6 C px
73 2.190219 7 C pz 23 -1.807437 3 C s
88 1.764259 8 C pz 86 1.614848 8 C px
71 -1.362522 7 C px 100 1.050822 9 C s
9 -1.030750 2 C px 169 -0.948800 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.706947D-01
MO Center= -5.3D-01, 1.7D-03, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.481063 2 C s 38 -2.481542 4 C s
88 -1.572651 8 C pz 71 -1.466077 7 C px
58 1.434571 6 C pz 24 -1.221791 3 C px
56 -1.032749 6 C px 212 1.015093 19 N px
73 -0.909911 7 C pz 39 -0.836120 4 C px
Vector 86 Occ=0.000000D+00 E= 4.155398D-01
MO Center= 1.1D-02, -1.8D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.412434 7 C py 6 0.407436 2 C py
36 0.407401 4 C py 53 0.389665 6 C py
83 0.390364 8 C py 21 0.359542 3 C py
70 0.325974 7 C s 40 -0.305893 4 C py
10 -0.300979 2 C py 87 -0.301268 8 C py
Vector 87 Occ=0.000000D+00 E= 4.257836D-01
MO Center= 2.8D-02, 2.3D-01, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.973230 7 C s 73 0.537920 7 C pz
55 0.527788 6 C s 85 0.528377 8 C s
23 0.514733 3 C s 122 0.516972 13 N px
86 0.495784 8 C px 51 -0.489268 6 C s
81 -0.489431 8 C s 169 -0.482267 16 N pz
Vector 88 Occ=0.000000D+00 E= 4.318426D-01
MO Center= 6.5D-01, -1.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.255312 8 C px 55 1.241132 6 C s
85 -1.242536 8 C s 58 -1.215629 6 C pz
122 -1.045596 13 N px 169 -0.885087 16 N pz
167 -0.568865 16 N px 101 -0.475272 9 C px
71 0.443497 7 C px 56 -0.383008 6 C px
Vector 89 Occ=0.000000D+00 E= 4.366929D-01
MO Center= -8.1D-01, -1.5D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.787280 3 C pz 214 1.254443 19 N pz
24 -1.106722 3 C px 23 0.871463 3 C s
8 0.841514 2 C s 38 0.840998 4 C s
212 -0.776326 19 N px 55 -0.683241 6 C s
85 -0.680507 8 C s 39 0.627034 4 C px
Vector 90 Occ=0.000000D+00 E= 4.595573D-01
MO Center= 5.0D-01, 1.6D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.852664 9 C py 98 -0.427381 9 C py
21 0.381982 3 C py 68 -0.339422 7 C py
110 0.307084 10 H s 10 -0.303970 2 C py
36 0.298809 4 C py 6 0.294913 2 C py
40 -0.291019 4 C py 26 -0.288733 3 C pz
Vector 91 Occ=0.000000D+00 E= 4.722447D-01
MO Center= 3.6D-01, -7.2D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.083947 2 C s 38 1.083647 4 C s
11 -0.969261 2 C pz 55 -0.956739 6 C s
85 -0.956371 8 C s 39 0.810924 4 C px
70 0.768776 7 C s 26 0.756113 3 C pz
86 0.752987 8 C px 58 -0.648403 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.860175D-01
MO Center= -1.2D-01, -2.1D-02, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.598297 2 C py 40 -0.598747 4 C py
6 -0.533695 2 C py 36 0.530707 4 C py
168 -0.374153 16 N py 53 0.370446 6 C py
83 -0.368345 8 C py 123 0.360103 13 N py
88 -0.351189 8 C pz 58 0.316182 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.047825D-01
MO Center= 1.9D-01, -1.0D-02, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.587529 6 C px 88 1.392593 8 C pz
9 -1.054245 2 C px 71 1.009742 7 C px
41 -0.981161 4 C pz 101 -0.871175 9 C px
24 -0.794753 3 C px 86 0.792623 8 C px
8 0.674109 2 C s 38 -0.673850 4 C s
Vector 94 Occ=0.000000D+00 E= 5.324487D-01
MO Center= -5.0D-02, -8.6D-02, 7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.979997 3 C s 55 0.731391 6 C s
85 0.729804 8 C s 70 -0.697239 7 C s
8 -0.522384 2 C s 38 -0.522679 4 C s
102 -0.473099 9 C py 82 -0.461765 8 C px
54 0.421895 6 C pz 22 -0.410610 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.357086D-01
MO Center= -3.6D-01, 1.8D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.502684 7 C px 88 1.178591 8 C pz
56 1.095141 6 C px 73 0.931168 7 C pz
24 -0.894681 3 C px 101 -0.760506 9 C px
9 -0.569688 2 C px 26 -0.554045 3 C pz
41 -0.549103 4 C pz 85 -0.492516 8 C s
Vector 96 Occ=0.000000D+00 E= 5.385276D-01
MO Center= -1.8D-01, 1.8D-01, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.648622 9 C py 23 0.563519 3 C s
57 -0.493250 6 C py 25 0.486023 3 C py
87 -0.487030 8 C py 70 -0.473725 7 C s
21 -0.443617 3 C py 55 0.416042 6 C s
85 0.410495 8 C s 213 0.397163 19 N py
Vector 97 Occ=0.000000D+00 E= 5.562415D-01
MO Center= 7.9D-02, 2.6D-04, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.663759 2 C py 40 -0.651663 4 C py
55 -0.651607 6 C s 85 0.651526 8 C s
87 -0.630535 8 C py 57 0.616841 6 C py
71 -0.407797 7 C px 36 0.399121 4 C py
53 -0.395512 6 C py 6 -0.388918 2 C py
Vector 98 Occ=0.000000D+00 E= 5.697029D-01
MO Center= 1.6D-01, 6.8D-02, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.999261 16 N py 25 0.963033 3 C py
123 -0.962172 13 N py 10 -0.748684 2 C py
40 -0.738985 4 C py 124 -0.696164 13 N pz
70 0.686041 7 C s 167 0.607407 16 N px
151 -0.601274 15 O s 196 -0.601501 18 O s
Vector 99 Occ=0.000000D+00 E= 6.073458D-01
MO Center= 1.9D-01, 5.6D-02, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.650015 3 C s 41 -1.233809 4 C pz
70 -1.191908 7 C s 9 1.143797 2 C px
56 1.078063 6 C px 122 -0.941016 13 N px
169 0.924218 16 N pz 88 -0.842097 8 C pz
214 0.681486 19 N pz 85 -0.676314 8 C s
Vector 100 Occ=0.000000D+00 E= 6.087791D-01
MO Center= 7.9D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.542227 7 C px 101 -1.645252 9 C px
56 1.635042 6 C px 73 1.576591 7 C pz
88 1.536864 8 C pz 55 1.163925 6 C s
85 -1.146238 8 C s 103 -1.022717 9 C pz
9 -0.953239 2 C px 24 -0.930670 3 C px
Vector 101 Occ=0.000000D+00 E= 6.259647D-01
MO Center= 5.2D-01, 7.7D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 1.022318 13 N px 71 -0.982898 7 C px
24 -0.926169 3 C px 58 0.875911 6 C pz
167 0.838263 16 N px 86 0.749847 8 C px
9 -0.740862 2 C px 55 -0.723019 6 C s
85 0.724081 8 C s 169 0.709034 16 N pz
Vector 102 Occ=0.000000D+00 E= 6.316431D-01
MO Center= -5.0D-01, 2.4D-01, 8.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.104516 8 C pz 56 1.087033 6 C px
70 -0.975202 7 C s 11 -0.885456 2 C pz
41 -0.770720 4 C pz 214 0.759591 19 N pz
102 -0.683308 9 C py 168 0.675456 16 N py
55 -0.665975 6 C s 85 -0.666754 8 C s
Vector 103 Occ=0.000000D+00 E= 6.353894D-01
MO Center= -2.2D-01, -2.2D-01, 3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.009456 7 C s 211 0.754443 19 N s
103 -0.652307 9 C pz 73 -0.572662 7 C pz
214 0.550016 19 N pz 102 0.523906 9 C py
23 -0.506880 3 C s 101 0.430275 9 C px
66 -0.376707 7 C s 123 -0.378333 13 N py
Vector 104 Occ=0.000000D+00 E= 6.518975D-01
MO Center= 7.5D-01, -4.1D-02, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.596140 7 C pz 103 1.263492 9 C pz
71 -0.993934 7 C px 101 -0.782536 9 C px
55 -0.761931 6 C s 85 -0.761080 8 C s
56 -0.712944 6 C px 88 0.708308 8 C pz
66 0.534056 7 C s 211 0.528227 19 N s
Vector 105 Occ=0.000000D+00 E= 6.855127D-01
MO Center= -2.7D-01, -6.1D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.760972 2 C s 38 -1.759130 4 C s
24 -1.714714 3 C px 212 1.587095 19 N px
58 1.315964 6 C pz 39 -1.280406 4 C px
124 1.280414 13 N pz 168 -1.215396 16 N py
123 1.162785 13 N py 88 -1.119829 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.921666D-01
MO Center= -2.3D-01, 2.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.810715 7 C s 56 -2.529148 6 C px
88 2.533793 8 C pz 124 -1.554898 13 N pz
8 -1.491693 2 C s 38 -1.488567 4 C s
23 -1.406289 3 C s 211 1.399320 19 N s
41 1.316715 4 C pz 167 1.234371 16 N px
Vector 107 Occ=0.000000D+00 E= 6.985822D-01
MO Center= -5.5D-01, 6.5D-02, 9.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.209803 3 C px 212 -1.753374 19 N px
26 1.371772 3 C pz 9 1.205686 2 C px
214 -1.084418 19 N pz 38 1.051387 4 C s
8 -1.043470 2 C s 41 0.998396 4 C pz
168 -0.955427 16 N py 123 0.942082 13 N py
Vector 108 Occ=0.000000D+00 E= 7.031057D-01
MO Center= -3.3D-02, -5.0D-02, 4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.381184 7 C py 23 1.313744 3 C s
25 -1.289279 3 C py 57 -0.990840 6 C py
87 -0.940922 8 C py 40 0.924026 4 C py
10 0.883290 2 C py 102 -0.786139 9 C py
9 0.710339 2 C px 41 -0.696025 4 C pz
Vector 109 Occ=0.000000D+00 E= 7.132332D-01
MO Center= -2.0D-01, -9.4D-02, 3.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.802054 19 N py 25 0.762400 3 C py
87 -0.749725 8 C py 57 -0.726071 6 C py
72 0.724193 7 C py 102 -0.696358 9 C py
111 -0.549775 10 H s 123 0.551221 13 N py
168 0.529105 16 N py 55 -0.518562 6 C s
Vector 110 Occ=0.000000D+00 E= 7.195496D-01
MO Center= -6.2D-01, 3.3D-02, 1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.477484 3 C s 39 -2.836081 4 C px
11 2.306079 2 C pz 86 -2.013620 8 C px
85 1.874113 8 C s 73 -1.852961 7 C pz
55 1.834584 6 C s 9 1.754973 2 C px
70 -1.719120 7 C s 26 -1.694957 3 C pz
Vector 111 Occ=0.000000D+00 E= 7.200455D-01
MO Center= 2.5D-01, 1.4D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.743144 8 C pz 56 1.500896 6 C px
24 -1.467088 3 C px 41 -1.100347 4 C pz
124 -0.978126 13 N pz 55 -0.907880 6 C s
58 -0.895208 6 C pz 11 0.876415 2 C pz
26 -0.852115 3 C pz 9 -0.818867 2 C px
Vector 112 Occ=0.000000D+00 E= 7.333715D-01
MO Center= 4.4D-01, 4.7D-02, -7.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.477260 6 C s 85 -2.479445 8 C s
71 1.824270 7 C px 8 -1.588414 2 C s
38 1.589647 4 C s 24 1.276205 3 C px
88 1.265565 8 C pz 73 1.130509 7 C pz
58 -1.041755 6 C pz 121 1.040796 13 N s
Vector 113 Occ=0.000000D+00 E= 7.572349D-01
MO Center= -5.8D-01, 7.8D-02, 9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.657952 2 C px 55 1.619444 6 C s
85 -1.581471 8 C s 212 1.379202 19 N px
39 1.317946 4 C px 166 -1.254002 16 N s
121 1.242555 13 N s 2 -1.228139 1 H s
49 1.209408 5 H s 41 1.185725 4 C pz
Vector 114 Occ=0.000000D+00 E= 7.582122D-01
MO Center= 8.9D-01, -5.3D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.522376 8 C s 55 1.486016 6 C s
11 1.240752 2 C pz 39 -1.097097 4 C px
26 -1.056996 3 C pz 211 0.893498 19 N s
102 -0.827601 9 C py 111 -0.778419 10 H s
70 -0.747441 7 C s 49 -0.742785 5 H s
Vector 115 Occ=0.000000D+00 E= 7.837985D-01
MO Center= 4.5D-02, 2.1D-01, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.286207 2 C pz 55 2.230941 6 C s
85 2.232711 8 C s 39 -2.166682 4 C px
26 -1.816272 3 C pz 211 1.441559 19 N s
2 -1.261402 1 H s 49 -1.262244 5 H s
8 -1.197891 2 C s 38 -1.198040 4 C s
Vector 116 Occ=0.000000D+00 E= 7.934927D-01
MO Center= 6.2D-01, -4.7D-03, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -0.742957 13 N s 166 0.744068 16 N s
24 0.693644 3 C px 183 0.575706 17 O py
11 -0.571431 2 C pz 153 0.571324 15 O py
198 -0.569275 18 O py 138 -0.543322 14 O py
55 0.507835 6 C s 85 -0.505580 8 C s
Vector 117 Occ=0.000000D+00 E= 8.088674D-01
MO Center= 1.3D-01, -8.2D-02, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.850292 3 C s 86 -1.717766 8 C px
39 -1.705326 4 C px 73 -1.669444 7 C pz
70 -1.346556 7 C s 11 1.338418 2 C pz
56 1.303047 6 C px 58 1.303945 6 C pz
26 -1.207986 3 C pz 211 1.136083 19 N s
Vector 118 Occ=0.000000D+00 E= 8.206647D-01
MO Center= 3.0D-01, 1.0D-02, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.620317 7 C s 23 1.526795 3 C s
88 -1.054583 8 C pz 56 1.041140 6 C px
111 0.993430 10 H s 9 0.845291 2 C px
41 -0.743240 4 C pz 211 0.597935 19 N s
110 -0.592643 10 H s 57 -0.552430 6 C py
Vector 119 Occ=0.000000D+00 E= 8.453563D-01
MO Center= 6.9D-01, 1.4D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.024282 3 C px 55 1.891557 6 C s
85 -1.893645 8 C s 41 1.606100 4 C pz
9 1.535096 2 C px 8 -1.335163 2 C s
38 1.335005 4 C s 26 1.253975 3 C pz
124 -0.988469 13 N pz 167 -0.921801 16 N px
Vector 120 Occ=0.000000D+00 E= 8.567709D-01
MO Center= 1.2D-01, -6.6D-02, -1.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.834593 7 C s 100 -1.528468 9 C s
23 -1.382932 3 C s 88 1.084421 8 C pz
8 -0.935035 2 C s 38 -0.934886 4 C s
58 0.872444 6 C pz 56 -0.802384 6 C px
41 0.762340 4 C pz 55 0.649728 6 C s
Vector 121 Occ=0.000000D+00 E= 8.622852D-01
MO Center= -1.0D+00, 3.7D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 -0.659639 20 O py 243 0.659798 21 O py
88 0.649164 8 C pz 224 0.540889 20 O py
239 -0.541326 21 O py 56 0.524025 6 C px
168 0.498715 16 N py 123 -0.495056 13 N py
136 0.431258 14 O s 181 -0.431953 17 O s
Vector 122 Occ=0.000000D+00 E= 8.716641D-01
MO Center= 5.5D-01, -1.5D-01, -9.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.106487 3 C s 124 -1.044963 13 N pz
70 1.032937 7 C s 100 -0.964080 9 C s
168 -0.938752 16 N py 181 0.902679 17 O s
123 -0.891970 13 N py 136 0.896229 14 O s
196 -0.853083 18 O s 151 -0.848689 15 O s
Vector 123 Occ=0.000000D+00 E= 8.766408D-01
MO Center= 3.8D-01, 9.6D-02, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.808578 4 C s 8 0.804519 2 C s
136 0.680643 14 O s 181 -0.674030 17 O s
124 -0.626026 13 N pz 113 0.619108 11 H s
115 -0.619733 12 H s 168 0.591979 16 N py
167 -0.583037 16 N px 123 -0.561526 13 N py
Vector 124 Occ=0.000000D+00 E= 8.824485D-01
MO Center= -8.7D-02, -3.9D-02, 1.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.431003 8 C pz 56 2.037882 6 C px
71 1.863095 7 C px 8 -1.687761 2 C s
38 1.690542 4 C s 58 -1.326038 6 C pz
11 1.225365 2 C pz 73 1.149385 7 C pz
55 0.977046 6 C s 85 -0.973945 8 C s
Vector 125 Occ=0.000000D+00 E= 8.916769D-01
MO Center= 8.8D-01, -1.0D-01, -1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.141243 3 C s 100 1.054110 9 C s
70 1.004583 7 C s 9 0.872764 2 C px
113 -0.826556 11 H s 115 -0.829014 12 H s
41 -0.733813 4 C pz 136 0.681658 14 O s
181 0.680165 17 O s 124 -0.655522 13 N pz
Vector 126 Occ=0.000000D+00 E= 9.125108D-01
MO Center= -1.1D+00, 1.8D-01, 1.4D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.667792 19 N s 23 1.473903 3 C s
41 -1.237243 4 C pz 85 -1.144823 8 C s
73 0.923359 7 C pz 241 -0.927567 21 O s
55 -0.913160 6 C s 226 -0.825969 20 O s
9 0.711866 2 C px 227 0.668449 20 O px
Vector 127 Occ=0.000000D+00 E= 9.129508D-01
MO Center= -7.0D-02, 1.6D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.973071 7 C px 88 2.755004 8 C pz
56 2.069298 6 C px 58 -1.866948 6 C pz
73 1.724648 7 C pz 11 1.715675 2 C pz
41 -1.569496 4 C pz 24 -1.300868 3 C px
9 -1.169524 2 C px 55 1.083161 6 C s
Vector 128 Occ=0.000000D+00 E= 9.208753D-01
MO Center= -1.5D+00, -1.2D-02, 2.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.137260 19 N py 243 -0.930746 21 O py
228 -0.917447 20 O py 55 0.713840 6 C s
85 0.714728 8 C s 11 0.617941 2 C pz
239 0.532667 21 O py 224 0.528830 20 O py
39 -0.495047 4 C px 25 -0.451099 3 C py
Vector 129 Occ=0.000000D+00 E= 9.604204D-01
MO Center= 3.6D-01, 2.7D-01, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.428385 9 C s 11 -1.044934 2 C pz
39 1.017235 4 C px 124 0.779498 13 N pz
55 -0.764819 6 C s 85 -0.764479 8 C s
121 -0.733073 13 N s 166 -0.732217 16 N s
214 0.717565 19 N pz 151 0.670384 15 O s
Vector 130 Occ=0.000000D+00 E= 9.780360D-01
MO Center= -3.6D-01, 1.7D-01, 6.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.772181 7 C s 100 -1.677610 9 C s
86 1.481751 8 C px 39 1.466222 4 C px
26 1.392985 3 C pz 73 1.266528 7 C pz
11 -1.240095 2 C pz 55 -1.192932 6 C s
85 -1.197845 8 C s 166 -1.160647 16 N s
Vector 131 Occ=0.000000D+00 E= 9.920065D-01
MO Center= 3.2D-01, 1.8D-01, -5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.143414 9 C s 122 1.046666 13 N px
167 -0.810995 16 N px 169 -0.780500 16 N pz
214 -0.776513 19 N pz 226 0.717889 20 O s
241 0.719067 21 O s 96 -0.683000 9 C s
211 -0.645561 19 N s 73 0.635052 7 C pz
Vector 132 Occ=0.000000D+00 E= 9.953724D-01
MO Center= -1.9D-01, 1.0D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.487916 2 C pz 8 1.212298 2 C s
38 -1.210882 4 C s 24 -1.158665 3 C px
39 1.155215 4 C px 2 -1.085164 1 H s
49 1.086245 5 H s 41 -1.028316 4 C pz
169 0.923758 16 N pz 88 0.842304 8 C pz
Vector 133 Occ=0.000000D+00 E= 9.982763D-01
MO Center= 4.9D-01, -1.2D-02, -7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.991104 6 C s 85 -2.988061 8 C s
71 2.098201 7 C px 73 1.294149 7 C pz
88 1.159120 8 C pz 58 -0.911510 6 C pz
56 0.836470 6 C px 24 0.740101 3 C px
41 0.573194 4 C pz 51 -0.547374 6 C s
Vector 134 Occ=0.000000D+00 E= 1.017890D+00
MO Center= 3.2D-01, 1.0D-02, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.213909 8 C pz 56 1.908242 6 C px
8 -1.561110 2 C s 38 1.566914 4 C s
41 -1.202528 4 C pz 9 -1.184181 2 C px
58 -1.129442 6 C pz 151 -0.978297 15 O s
196 0.979368 18 O s 55 -0.957378 6 C s
Vector 135 Occ=0.000000D+00 E= 1.023011D+00
MO Center= 6.4D-01, -2.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.895629 7 C s 88 1.504715 8 C pz
56 -1.435678 6 C px 100 1.068836 9 C s
169 -1.010600 16 N pz 124 -0.938022 13 N pz
8 -0.903793 2 C s 38 -0.900717 4 C s
73 0.899902 7 C pz 166 -0.777991 16 N s
Vector 136 Occ=0.000000D+00 E= 1.038082D+00
MO Center= 5.2D-01, -1.0D-01, -8.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.514927 3 C s 100 -2.262856 9 C s
73 -2.212889 7 C pz 86 -1.767519 8 C px
71 1.459954 7 C px 56 1.363167 6 C px
9 1.334392 2 C px 39 -1.307185 4 C px
58 1.264087 6 C pz 102 -0.955044 9 C py
Vector 137 Occ=0.000000D+00 E= 1.039874D+00
MO Center= 2.0D-01, 7.3D-02, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.621663 7 C px 88 2.296114 8 C pz
56 1.966258 6 C px 38 1.832688 4 C s
8 -1.816366 2 C s 73 1.677445 7 C pz
121 -1.186970 13 N s 166 1.171973 16 N s
58 -1.127971 6 C pz 122 0.790567 13 N px
Vector 138 Occ=0.000000D+00 E= 1.059973D+00
MO Center= 4.9D-01, -2.6D-01, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.526356 13 N s 166 -1.523777 16 N s
8 1.460503 2 C s 38 -1.464780 4 C s
136 -1.069868 14 O s 181 1.069807 17 O s
167 1.031656 16 N px 154 -0.888635 15 O pz
197 -0.837617 18 O px 55 0.828200 6 C s
Vector 139 Occ=0.000000D+00 E= 1.089723D+00
MO Center= -1.4D-01, -6.3D-02, 1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.249106 16 N s 121 -1.177633 13 N s
58 1.130747 6 C pz 38 -1.004133 4 C s
86 0.969415 8 C px 196 -0.798837 18 O s
71 -0.737396 7 C px 151 0.670048 15 O s
136 0.661807 14 O s 181 -0.658359 17 O s
Vector 140 Occ=0.000000D+00 E= 1.090085D+00
MO Center= 3.0D-01, -1.8D-02, -4.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.528005 7 C s 8 -3.223330 2 C s
38 -3.128298 4 C s 88 3.013299 8 C pz
56 -2.775948 6 C px 23 1.646429 3 C s
41 1.267141 4 C pz 151 -1.132223 15 O s
100 -1.125736 9 C s 58 1.079374 6 C pz
Vector 141 Occ=0.000000D+00 E= 1.092900D+00
MO Center= 7.4D-02, 6.6D-02, -1.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.849651 13 N s 166 2.841422 16 N s
86 -2.278789 8 C px 58 2.054306 6 C pz
122 -1.568126 13 N px 55 -1.272012 6 C s
85 -1.276933 8 C s 169 1.221524 16 N pz
73 -1.156396 7 C pz 214 -1.160939 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.151724D+00
MO Center= -4.5D-01, 9.8D-02, 7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.099323 8 C pz 56 4.935062 6 C px
41 -4.615458 4 C pz 24 -4.203596 3 C px
9 -4.001464 2 C px 71 3.684277 7 C px
26 -2.606179 3 C pz 11 2.344689 2 C pz
73 2.271608 7 C pz 121 -1.676853 13 N s
Vector 143 Occ=0.000000D+00 E= 1.160953D+00
MO Center= -2.3D-01, -8.9D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.412042 3 C s 214 1.795010 19 N pz
55 -1.759638 6 C s 85 -1.752906 8 C s
166 1.640430 16 N s 121 1.620868 13 N s
73 1.370864 7 C pz 9 1.322948 2 C px
211 -1.277946 19 N s 41 -1.259240 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.170101D+00
MO Center= 2.9D-01, -1.1D-01, -4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.115954 7 C px 88 -3.114254 8 C pz
58 2.835362 6 C pz 121 -2.654070 13 N s
166 2.648832 16 N s 55 -2.477526 6 C s
85 2.486059 8 C s 56 -2.070813 6 C px
9 1.994924 2 C px 73 -1.930945 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184139D+00
MO Center= -1.1D+00, 4.4D-04, 1.8D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.240919 3 C s 55 -0.834473 6 C s
85 -0.813387 8 C s 219 -0.746460 19 N dyz
211 -0.712968 19 N s 73 0.695167 7 C pz
214 0.677159 19 N pz 70 0.664526 7 C s
31 0.638821 3 C dyz 9 0.635414 2 C px
Vector 146 Occ=0.000000D+00 E= 1.220210D+00
MO Center= 1.6D-01, 6.1D-02, -2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.897462 3 C s 121 -2.081714 13 N s
166 -2.078247 16 N s 38 -1.873275 4 C s
8 -1.849860 2 C s 136 1.816910 14 O s
181 1.818543 17 O s 70 1.761329 7 C s
73 1.746431 7 C pz 151 1.573907 15 O s
Vector 147 Occ=0.000000D+00 E= 1.251932D+00
MO Center= -5.3D-01, 4.8D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.755149 3 C px 8 -4.258202 2 C s
38 4.258780 4 C s 26 2.941463 3 C pz
41 1.722799 4 C pz 9 1.517696 2 C px
212 -1.503837 19 N px 136 0.937835 14 O s
181 -0.936037 17 O s 214 -0.932240 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.279149D+00
MO Center= -1.5D-02, -9.9D-03, 2.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.913199 6 C s 85 -2.915144 8 C s
39 -2.501471 4 C px 8 2.362403 2 C s
38 -2.362049 4 C s 86 2.191326 8 C px
11 -1.995962 2 C pz 56 1.917954 6 C px
121 -1.898241 13 N s 166 1.901879 16 N s
Vector 149 Occ=0.000000D+00 E= 1.287072D+00
MO Center= -1.2D+00, -1.2D-02, 1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.526195 2 C s 38 -1.525399 4 C s
86 1.172671 8 C px 24 -1.069837 3 C px
58 0.925637 6 C pz 39 -0.827327 4 C px
121 -0.828998 13 N s 166 0.823519 16 N s
55 0.815545 6 C s 85 -0.819072 8 C s
Vector 150 Occ=0.000000D+00 E= 1.296861D+00
MO Center= 2.6D-01, 1.9D-02, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.277586 9 C s 73 2.180795 7 C pz
211 -2.130087 19 N s 23 2.084764 3 C s
26 1.599608 3 C pz 71 -1.350540 7 C px
151 1.314951 15 O s 196 1.315550 18 O s
214 1.069756 19 N pz 24 -0.979652 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319852D+00
MO Center= 2.4D-01, 6.1D-02, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.778600 19 N s 26 -2.388174 3 C pz
24 1.472433 3 C px 39 -1.391400 4 C px
11 1.191016 2 C pz 88 -0.740275 8 C pz
9 0.734555 2 C px 56 0.655594 6 C px
136 0.654612 14 O s 181 0.656397 17 O s
Vector 152 Occ=0.000000D+00 E= 1.330109D+00
MO Center= 6.3D-01, -6.4D-02, -1.0D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.129172 7 C s 55 -1.539921 6 C s
85 -1.523410 8 C s 166 1.478410 16 N s
121 1.470441 13 N s 136 -1.438926 14 O s
181 -1.438040 17 O s 100 1.322580 9 C s
88 0.997745 8 C pz 26 0.785735 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.331425D+00
MO Center= 4.2D-01, 8.6D-02, -6.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.488853 2 C s 38 -2.486943 4 C s
24 -1.440266 3 C px 85 -1.266328 8 C s
55 1.252338 6 C s 121 1.111207 13 N s
56 -1.102522 6 C px 166 -1.096066 16 N s
88 -1.059361 8 C pz 151 -0.989466 15 O s
Vector 154 Occ=0.000000D+00 E= 1.341237D+00
MO Center= -6.9D-01, 5.3D-02, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.657866 4 C s 58 0.656005 6 C pz
8 0.652712 2 C s 43 0.592148 4 C dxy
86 0.593329 8 C px 28 -0.578653 3 C dxy
13 0.564432 2 C dxy 216 0.416530 19 N dxy
16 0.385844 2 C dyz 75 0.375423 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.378986D+00
MO Center= -1.8D-01, 5.1D-02, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.059994 7 C s 26 -3.996905 3 C pz
211 3.752999 19 N s 56 -2.736539 6 C px
24 2.470442 3 C px 73 2.333366 7 C pz
88 2.064268 8 C pz 86 2.026951 8 C px
8 -1.860271 2 C s 38 -1.867759 4 C s
Vector 156 Occ=0.000000D+00 E= 1.386214D+00
MO Center= 1.4D-01, 1.5D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.671539 2 C s 38 -3.667913 4 C s
24 -2.943121 3 C px 136 2.053773 14 O s
181 -2.053243 17 O s 26 -1.813799 3 C pz
9 -1.604718 2 C px 121 -1.435903 13 N s
166 1.439334 16 N s 41 -1.333876 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.441464D+00
MO Center= 4.7D-01, -1.6D-01, -7.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.729149 8 C px 58 3.109773 6 C pz
151 -2.621360 15 O s 196 2.621851 18 O s
56 2.134589 6 C px 122 2.065455 13 N px
169 1.991121 16 N pz 8 1.963230 2 C s
38 -1.964265 4 C s 39 -1.791937 4 C px
Vector 158 Occ=0.000000D+00 E= 1.452969D+00
MO Center= -6.7D-01, 8.2D-03, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.328044 3 C s 211 -3.161249 19 N s
226 2.892474 20 O s 241 2.892661 21 O s
100 -2.027685 9 C s 9 1.783213 2 C px
41 -1.674131 4 C pz 8 -1.528669 2 C s
38 -1.525625 4 C s 26 -1.294003 3 C pz
Vector 159 Occ=0.000000D+00 E= 1.489121D+00
MO Center= 2.6D-01, 3.5D-02, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.043625 8 C pz 136 2.728581 14 O s
181 -2.728740 17 O s 58 -2.690357 6 C pz
8 -2.671773 2 C s 38 2.673794 4 C s
124 -2.654892 13 N pz 167 -2.338646 16 N px
151 -2.079802 15 O s 196 2.079769 18 O s
Vector 160 Occ=0.000000D+00 E= 1.509103D+00
MO Center= 6.3D-01, 2.4D-02, -1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.361877 9 C s 70 -3.475381 7 C s
73 3.046427 7 C pz 136 -2.668357 14 O s
181 -2.666634 17 O s 58 -2.494176 6 C pz
167 -1.911679 16 N px 71 -1.889608 7 C px
86 1.863121 8 C px 88 -1.835223 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.547647D+00
MO Center= 5.8D-01, -1.4D-01, -9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.552880 7 C s 56 -3.492395 6 C px
88 2.855613 8 C pz 73 2.835313 7 C pz
151 -2.434692 15 O s 196 -2.436042 18 O s
55 -2.092531 6 C s 85 -2.092726 8 C s
86 2.096891 8 C px 100 2.074020 9 C s
Vector 162 Occ=0.000000D+00 E= 1.568112D+00
MO Center= -1.7D-01, -7.1D-02, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.564182 3 C s 211 -1.978606 19 N s
100 1.964886 9 C s 8 -1.457540 2 C s
38 -1.460886 4 C s 226 1.321762 20 O s
241 1.324082 21 O s 73 1.222354 7 C pz
70 -0.888761 7 C s 26 -0.806274 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.596116D+00
MO Center= -1.2D+00, 5.2D-02, 1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.979371 3 C px 212 -5.146823 19 N px
8 -4.992902 2 C s 38 4.964728 4 C s
226 4.687459 20 O s 241 -4.681772 21 O s
26 3.692088 3 C pz 214 -3.183265 19 N pz
9 2.273675 2 C px 41 2.183619 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604632D+00
MO Center= -1.1D+00, 5.5D-02, 1.7D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.511003 4 C s 8 1.355563 2 C s
23 -1.058089 3 C s 55 -0.880429 6 C s
196 0.881691 18 O s 85 -0.874918 8 C s
151 0.842219 15 O s 88 -0.822233 8 C pz
181 -0.818923 17 O s 136 -0.799616 14 O s
Vector 165 Occ=0.000000D+00 E= 1.608871D+00
MO Center= 4.7D-02, 6.8D-02, -6.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.791398 2 C s 38 3.771972 4 C s
55 -3.327161 6 C s 85 -3.327230 8 C s
23 -3.130490 3 C s 58 -2.280534 6 C pz
39 2.202357 4 C px 11 -2.179709 2 C pz
86 1.863206 8 C px 151 1.719460 15 O s
Vector 166 Occ=0.000000D+00 E= 1.620084D+00
MO Center= 1.9D-02, -1.5D-02, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.111991 4 C s 8 1.097967 2 C s
24 -1.061277 3 C px 26 -0.661773 3 C pz
212 0.617927 19 N px 71 -0.572779 7 C px
58 0.465855 6 C pz 226 -0.397748 20 O s
86 0.395743 8 C px 241 0.391525 21 O s
Vector 167 Occ=0.000000D+00 E= 1.626314D+00
MO Center= 7.1D-02, 4.0D-02, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.507829 6 C s 85 2.506445 8 C s
73 -2.002149 7 C pz 8 -1.920799 2 C s
211 1.928322 19 N s 38 -1.915081 4 C s
23 1.737562 3 C s 100 -1.642559 9 C s
86 -1.532564 8 C px 39 -1.416189 4 C px
Vector 168 Occ=0.000000D+00 E= 1.652389D+00
MO Center= -3.3D-01, -4.4D-02, 5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.242553 3 C px 38 1.507631 4 C s
8 -1.496557 2 C s 26 1.389271 3 C pz
41 1.087723 4 C pz 9 0.840537 2 C px
212 -0.816092 19 N px 121 -0.774369 13 N s
166 0.768490 16 N s 11 -0.763069 2 C pz
Vector 169 Occ=0.000000D+00 E= 1.662124D+00
MO Center= 3.3D-01, -5.5D-02, -5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.678360 7 C pz 100 4.095686 9 C s
71 -2.915890 7 C px 55 -2.892905 6 C s
85 -2.889221 8 C s 86 2.830478 8 C px
58 -2.434895 6 C pz 8 1.572100 2 C s
38 1.558793 4 C s 70 1.439746 7 C s
Vector 170 Occ=0.000000D+00 E= 1.665882D+00
MO Center= 1.8D-01, 5.2D-02, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.569627 6 C px 88 1.444241 8 C pz
71 1.396562 7 C px 136 1.066357 14 O s
181 -1.062611 17 O s 121 -0.959794 13 N s
169 0.961400 16 N pz 166 0.954425 16 N s
73 0.880844 7 C pz 151 -0.837484 15 O s
Vector 171 Occ=0.000000D+00 E= 1.690707D+00
MO Center= 3.1D-01, 3.2D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.383169 6 C s 85 4.382304 8 C s
8 -3.919634 2 C s 38 -3.913724 4 C s
70 -3.650005 7 C s 23 3.224177 3 C s
39 -2.539471 4 C px 73 -2.550497 7 C pz
11 2.394476 2 C pz 86 -2.307686 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705589D+00
MO Center= -1.8D+00, 3.4D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.190483 21 O dyz 231 1.140269 20 O dxy
234 -0.377469 20 O dyz 88 0.327557 8 C pz
56 0.322771 6 C px 71 0.215879 7 C px
38 0.214285 4 C s 181 -0.214895 17 O s
136 0.210621 14 O s 8 -0.208102 2 C s
Vector 173 Occ=0.000000D+00 E= 1.724031D+00
MO Center= 6.0D-01, -9.3D-02, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.607792 3 C px 41 1.205432 4 C pz
9 1.044448 2 C px 26 1.004938 3 C pz
212 -1.002452 19 N px 226 0.909146 20 O s
241 -0.900395 21 O s 88 -0.805381 8 C pz
11 -0.631806 2 C pz 58 0.633872 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.727325D+00
MO Center= 5.4D-01, -1.9D-01, -9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.162072 7 C s 56 -1.952665 6 C px
88 1.658037 8 C pz 211 1.637660 19 N s
73 1.481242 7 C pz 85 -1.071378 8 C s
55 -1.065500 6 C s 86 1.027418 8 C px
71 -0.916608 7 C px 26 -0.746379 3 C pz
Vector 175 Occ=0.000000D+00 E= 1.740358D+00
MO Center= 3.9D-01, 5.3D-02, -6.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.301051 7 C px 226 -1.037125 20 O s
241 1.036252 21 O s 212 1.010422 19 N px
136 0.917025 14 O s 181 -0.916150 17 O s
58 -0.856460 6 C pz 151 -0.827455 15 O s
196 0.825880 18 O s 86 -0.818020 8 C px
Vector 176 Occ=0.000000D+00 E= 1.768925D+00
MO Center= 5.9D-01, -2.8D-01, -1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.953781 9 C s 23 1.983767 3 C s
70 -1.866885 7 C s 38 -1.838804 4 C s
73 1.690815 7 C pz 26 -1.577201 3 C pz
39 -1.420196 4 C px 8 -1.060235 2 C s
71 -0.985746 7 C px 11 0.910780 2 C pz
Vector 177 Occ=0.000000D+00 E= 1.769088D+00
MO Center= -3.7D-01, 1.1D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.913946 2 C s 38 -2.482579 4 C s
24 -1.844035 3 C px 58 1.486688 6 C pz
86 1.370634 8 C px 85 -1.273976 8 C s
55 1.069059 6 C s 9 -0.974546 2 C px
11 -0.882528 2 C pz 26 -0.850554 3 C pz
Vector 178 Occ=0.000000D+00 E= 1.798888D+00
MO Center= -5.9D-02, 4.2D-02, 9.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.337862 2 C s 38 8.338796 4 C s
55 -8.116964 6 C s 85 -8.117490 8 C s
23 -7.449289 3 C s 26 5.814619 3 C pz
39 5.781292 4 C px 73 5.566337 7 C pz
11 -5.272798 2 C pz 70 5.055037 7 C s
Vector 179 Occ=0.000000D+00 E= 1.805811D+00
MO Center= 1.3D-01, 6.4D-02, -2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.483781 7 C px 55 1.102789 6 C s
85 -1.057225 8 C s 58 -0.979211 6 C pz
73 0.899416 7 C pz 121 0.903261 13 N s
166 -0.889719 16 N s 86 -0.854552 8 C px
226 0.602384 20 O s 241 -0.603860 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808616D+00
MO Center= -6.8D-01, -5.4D-02, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.030748 4 C s 8 3.005471 2 C s
23 -2.735061 3 C s 85 -2.644210 8 C s
55 -2.620201 6 C s 70 2.271711 7 C s
39 1.960484 4 C px 58 -1.808115 6 C pz
86 1.805523 8 C px 11 -1.791573 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836287D+00
MO Center= 5.8D-01, -1.8D-01, -9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.761703 7 C px 58 3.519047 6 C pz
88 -3.533213 8 C pz 73 -2.311578 7 C pz
56 -2.190661 6 C px 86 2.190741 8 C px
8 2.125104 2 C s 38 -2.101883 4 C s
121 -1.858074 13 N s 166 1.850795 16 N s
Vector 182 Occ=0.000000D+00 E= 1.839721D+00
MO Center= -1.1D+00, 4.3D-02, 1.8D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.919037 3 C s 211 -2.880759 19 N s
55 2.609662 6 C s 85 2.614956 8 C s
73 -2.444738 7 C pz 38 -2.261626 4 C s
8 -2.248617 2 C s 70 -2.132234 7 C s
86 -2.118555 8 C px 58 2.014835 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843232D+00
MO Center= -2.9D-01, 1.1D-02, 4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.121678 2 C s 38 2.114589 4 C s
70 2.106248 7 C s 55 -1.857112 6 C s
85 -1.854203 8 C s 23 -1.840501 3 C s
211 -1.666532 19 N s 26 1.520860 3 C pz
39 1.514494 4 C px 86 1.373372 8 C px
Vector 184 Occ=0.000000D+00 E= 1.856089D+00
MO Center= 4.6D-01, 7.6D-02, -7.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.855068 7 C pz 86 2.641801 8 C px
70 2.587264 7 C s 121 -2.575880 13 N s
166 -2.576643 16 N s 58 -1.991650 6 C pz
56 -1.947995 6 C px 100 1.887664 9 C s
71 -1.761216 7 C px 23 -1.599494 3 C s
Vector 185 Occ=0.000000D+00 E= 1.858708D+00
MO Center= 6.0D-01, 3.4D-02, -9.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.435600 13 N s 166 -2.437286 16 N s
56 -1.919996 6 C px 86 -1.542512 8 C px
88 -1.373263 8 C pz 71 -1.191336 7 C px
9 1.014283 2 C px 136 -0.875876 14 O s
181 0.876089 17 O s 41 0.775215 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.899650D+00
MO Center= -1.0D-01, 3.5D-02, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.309188 6 C px 88 1.234889 8 C pz
71 1.087223 7 C px 9 -0.793289 2 C px
169 0.678257 16 N pz 73 0.673503 7 C pz
41 -0.637205 4 C pz 122 0.539061 13 N px
55 0.526511 6 C s 85 -0.528565 8 C s
Vector 187 Occ=0.000000D+00 E= 1.905577D+00
MO Center= 4.1D-01, -1.0D-02, -6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.182712 7 C s 56 -1.399787 6 C px
211 1.290610 19 N s 86 1.052432 8 C px
88 1.037521 8 C pz 26 -0.947806 3 C pz
73 0.751546 7 C pz 122 0.723263 13 N px
41 0.692043 4 C pz 169 -0.668583 16 N pz
Vector 188 Occ=0.000000D+00 E= 1.944676D+00
MO Center= 2.6D-01, 1.7D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.401128 7 C s 73 4.066094 7 C pz
56 -3.567562 6 C px 86 3.270473 8 C px
100 2.589940 9 C s 71 -2.525684 7 C px
88 2.386253 8 C pz 169 -2.206913 16 N pz
23 -2.185800 3 C s 55 -1.892616 6 C s
Vector 189 Occ=0.000000D+00 E= 1.958697D+00
MO Center= 5.7D-01, -1.3D-01, -9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.056828 2 C s 38 -2.064335 4 C s
167 2.038302 16 N px 136 -1.888814 14 O s
181 1.889619 17 O s 124 1.752090 13 N pz
58 1.481906 6 C pz 86 1.417702 8 C px
24 -1.365532 3 C px 122 1.225383 13 N px
Vector 190 Occ=0.000000D+00 E= 1.967815D+00
MO Center= -3.1D-01, -1.3D-02, 5.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.973554 7 C s 214 -1.424264 19 N pz
167 1.376660 16 N px 23 -1.360170 3 C s
88 1.334484 8 C pz 8 -1.230483 2 C s
38 -1.221242 4 C s 58 1.181711 6 C pz
136 1.171464 14 O s 181 1.164446 17 O s
Vector 191 Occ=0.000000D+00 E= 1.983483D+00
MO Center= 2.3D-02, 3.7D-02, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.861045 19 N px 196 -1.826291 18 O s
151 1.815642 15 O s 169 -1.811650 16 N pz
226 1.527142 20 O s 241 -1.531291 21 O s
122 -1.395255 13 N px 58 -1.161966 6 C pz
86 -1.147742 8 C px 124 1.142977 13 N pz
Vector 192 Occ=0.000000D+00 E= 1.991034D+00
MO Center= -1.4D-02, -4.1D-02, 2.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.965925 3 C s 124 -2.163301 13 N pz
136 2.046216 14 O s 181 2.041681 17 O s
167 1.978977 16 N px 8 -1.701434 2 C s
38 -1.705740 4 C s 168 -1.571278 16 N py
151 -1.527719 15 O s 196 -1.515009 18 O s
Vector 193 Occ=0.000000D+00 E= 2.023284D+00
MO Center= 2.2D-01, 2.5D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.832337 19 N px 90 0.805943 8 C dxy
55 0.776355 6 C s 63 0.772411 6 C dyz
85 -0.772435 8 C s 226 -0.673788 20 O s
241 0.674155 21 O s 38 -0.637054 4 C s
8 0.632835 2 C s 168 0.585561 16 N py
Vector 194 Occ=0.000000D+00 E= 2.034128D+00
MO Center= -9.2D-01, 2.8D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.848988 19 N px 24 4.772280 3 C px
8 -3.858730 2 C s 38 3.856234 4 C s
226 3.716105 20 O s 241 -3.714859 21 O s
214 -3.000891 19 N pz 26 2.951350 3 C pz
9 2.292345 2 C px 41 1.970941 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.055204D+00
MO Center= 6.2D-02, -3.0D-02, -1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.342722 6 C pz 8 2.306835 2 C s
38 2.312002 4 C s 55 -2.227574 6 C s
85 -2.224974 8 C s 73 2.194368 7 C pz
100 2.126103 9 C s 86 2.041893 8 C px
23 -1.527380 3 C s 71 -1.354857 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066498D+00
MO Center= -6.4D-01, 1.8D-02, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.842820 3 C dyz 26 0.808185 3 C pz
214 0.688664 19 N pz 246 0.673214 21 O dxy
70 0.580511 7 C s 234 -0.579081 20 O dyz
13 -0.548991 2 C dxy 211 -0.491590 19 N s
24 -0.483930 3 C px 28 -0.474364 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084176D+00
MO Center= 3.4D-01, -1.0D-02, -5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.481037 2 C s 38 -2.485242 4 C s
71 -1.931084 7 C px 212 1.854141 19 N px
56 -1.809362 6 C px 88 -1.763624 8 C pz
24 -1.693146 3 C px 226 -1.311901 20 O s
241 1.311978 21 O s 73 -1.205038 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.105931D+00
MO Center= 3.0D-01, -2.2D-02, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.403097 7 C pz 70 3.014597 7 C s
100 2.505530 9 C s 86 2.321441 8 C px
55 -2.275628 6 C s 85 -2.270479 8 C s
71 -2.106803 7 C px 121 -2.010829 13 N s
166 -2.009920 16 N s 56 -1.879454 6 C px
Vector 199 Occ=0.000000D+00 E= 2.125184D+00
MO Center= 2.4D-01, -1.4D-02, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.745219 7 C s 85 -0.548895 8 C s
55 -0.543430 6 C s 16 -0.528486 2 C dyz
63 -0.525907 6 C dyz 107 -0.528153 9 C dyy
100 -0.517148 9 C s 43 0.507398 4 C dxy
90 0.494669 8 C dxy 110 0.483630 10 H s
Vector 200 Occ=0.000000D+00 E= 2.146424D+00
MO Center= 1.5D-01, 6.3D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.712250 7 C px 88 2.192491 8 C pz
55 1.892040 6 C s 85 -1.897542 8 C s
8 -1.805754 2 C s 38 1.809056 4 C s
56 1.747952 6 C px 73 1.681925 7 C pz
58 -1.402423 6 C pz 28 0.835499 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.176482D+00
MO Center= 5.0D-01, -1.6D-02, -8.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.553281 7 C s 55 -2.036195 6 C s
85 -2.035777 8 C s 73 1.826211 7 C pz
56 -1.280263 6 C px 100 1.264319 9 C s
71 -1.132294 7 C px 23 -1.084163 3 C s
88 0.980590 8 C pz 86 0.918129 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231050D+00
MO Center= 8.0D-01, -1.0D-02, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.855437 19 N s 108 -0.817696 9 C dyz
70 0.777830 7 C s 78 -0.658649 7 C dyz
26 0.561475 3 C pz 100 -0.520194 9 C s
169 -0.465794 16 N pz 105 0.436445 9 C dxy
75 0.419694 7 C dxy 93 -0.421472 8 C dyz
Vector 203 Occ=0.000000D+00 E= 2.236286D+00
MO Center= 2.1D-01, 4.5D-02, -3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.270617 13 N s 166 2.270821 16 N s
56 2.246965 6 C px 86 1.922029 8 C px
88 1.552478 8 C pz 71 1.422438 7 C px
58 1.027395 6 C pz 55 0.893963 6 C s
85 -0.893905 8 C s 73 0.879010 7 C pz
Vector 204 Occ=0.000000D+00 E= 2.275031D+00
MO Center= 6.9D-01, 5.1D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.653202 7 C px 8 3.434334 2 C s
38 -3.423367 4 C s 88 -3.426660 8 C pz
58 2.781012 6 C pz 56 -2.438736 6 C px
73 -2.257990 7 C pz 55 -2.189771 6 C s
85 2.182215 8 C s 121 -1.710699 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300455D+00
MO Center= -5.0D-01, 1.5D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.344956 2 C s 38 5.353514 4 C s
211 -4.355337 19 N s 26 4.239560 3 C pz
55 -3.230053 6 C s 85 -3.234164 8 C s
39 3.152959 4 C px 11 -3.111775 2 C pz
23 -2.705934 3 C s 24 -2.619848 3 C px
Vector 206 Occ=0.000000D+00 E= 2.326610D+00
MO Center= 4.8D-01, -4.8D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.505074 6 C px 71 1.279086 7 C px
121 -1.240068 13 N s 166 1.243060 16 N s
86 1.146055 8 C px 88 1.108668 8 C pz
9 -1.037095 2 C px 41 -0.950033 4 C pz
24 -0.879006 3 C px 73 0.791154 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.336388D+00
MO Center= 4.8D-02, 6.9D-02, -5.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.782566 7 C s 26 1.745044 3 C pz
211 -1.746840 19 N s 23 -1.408323 3 C s
9 -1.135995 2 C px 24 -1.084432 3 C px
39 1.038452 4 C px 8 1.015643 2 C s
38 1.011961 4 C s 41 0.743481 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.374093D+00
MO Center= -1.3D+00, 1.9D-02, 2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.123815 19 N dyz 70 1.081682 7 C s
246 0.803386 21 O dxy 31 -0.757172 3 C dyz
231 -0.748285 20 O dxy 216 0.707160 19 N dxy
56 -0.526769 6 C px 234 -0.517372 20 O dyz
88 0.507452 8 C pz 28 0.473671 3 C dxy
Vector 209 Occ=0.000000D+00 E= 2.409012D+00
MO Center= 5.2D-01, 1.8D-02, -8.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.809768 13 N s 166 2.808804 16 N s
70 -2.377361 7 C s 211 -2.336725 19 N s
26 2.132048 3 C pz 86 -2.073036 8 C px
56 1.636685 6 C px 55 -1.573203 6 C s
85 -1.572948 8 C s 122 -1.575077 13 N px
Vector 210 Occ=0.000000D+00 E= 2.417113D+00
MO Center= -2.9D-01, 4.2D-02, 4.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.109769 2 C s 38 -2.097685 4 C s
24 -1.955878 3 C px 121 1.664480 13 N s
166 -1.666068 16 N s 86 -1.361554 8 C px
56 -1.248465 6 C px 122 -1.219062 13 N px
26 -1.207688 3 C pz 169 -1.123558 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.470045D+00
MO Center= -2.8D-01, 2.7D-02, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.183812 13 N s 166 1.182936 16 N s
86 1.107764 8 C px 24 1.083784 3 C px
58 1.071670 6 C pz 41 0.961190 4 C pz
11 -0.778495 2 C pz 9 0.683217 2 C px
26 0.672645 3 C pz 93 0.624243 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.504239D+00
MO Center= 2.4D-01, 2.9D-02, -3.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.964301 7 C s 56 -1.928421 6 C px
88 1.935497 8 C pz 73 1.356041 7 C pz
38 -1.274915 4 C s 8 -1.247768 2 C s
85 -1.027757 8 C s 55 -1.001845 6 C s
71 -0.838349 7 C px 124 -0.841789 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.509443D+00
MO Center= 1.0D-01, 1.9D-02, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.712487 6 C s 85 -2.701704 8 C s
8 2.542216 2 C s 38 -2.536978 4 C s
88 -1.259119 8 C pz 56 -1.249163 6 C px
121 1.155873 13 N s 166 -1.155373 16 N s
169 -1.110900 16 N pz 11 -1.074019 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523958D+00
MO Center= 5.6D-01, -6.7D-02, -9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.047492 7 C s 56 -1.698619 6 C px
55 -1.502912 6 C s 85 -1.499588 8 C s
73 1.462834 7 C pz 86 1.408237 8 C px
88 1.203556 8 C pz 71 -0.908409 7 C px
58 -0.718274 6 C pz 23 -0.635625 3 C s
Vector 215 Occ=0.000000D+00 E= 2.542970D+00
MO Center= 4.3D-01, -3.3D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.301885 3 C px 71 -1.293528 7 C px
88 -1.187467 8 C pz 41 1.147710 4 C pz
9 1.054082 2 C px 58 0.980925 6 C pz
55 -0.874455 6 C s 85 0.875786 8 C s
56 -0.835507 6 C px 26 0.805231 3 C pz
Vector 216 Occ=0.000000D+00 E= 2.551894D+00
MO Center= 3.9D-01, 1.5D-02, -6.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.945901 3 C px 8 -1.516315 2 C s
38 1.516342 4 C s 9 1.443566 2 C px
41 1.388397 4 C pz 26 1.203444 3 C pz
86 -1.108765 8 C px 56 -1.066242 6 C px
122 -0.982870 13 N px 121 0.928176 13 N s
Vector 217 Occ=0.000000D+00 E= 2.581398D+00
MO Center= -1.3D+00, 2.4D-02, 2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.334794 19 N dxy 246 1.032374 21 O dxy
234 0.963938 20 O dyz 8 -0.862236 2 C s
38 0.836599 4 C s 219 0.826445 19 N dyz
28 -0.620752 3 C dxy 55 -0.562200 6 C s
85 0.559702 8 C s 46 -0.550156 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.594343D+00
MO Center= -6.2D-01, 1.4D-02, 1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.810330 3 C s 214 2.040350 19 N pz
26 1.370060 3 C pz 41 -1.335092 4 C pz
211 -1.270471 19 N s 212 -1.261838 19 N px
56 1.192823 6 C px 9 1.175101 2 C px
100 -1.007474 9 C s 88 -0.999237 8 C pz
Vector 219 Occ=0.000000D+00 E= 2.621421D+00
MO Center= 9.2D-02, -4.2D-02, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.970050 7 C s 23 3.770384 3 C s
8 -2.866771 2 C s 38 -2.873888 4 C s
56 -2.193598 6 C px 88 2.095888 8 C pz
73 1.935045 7 C pz 26 -1.651871 3 C pz
55 -1.600303 6 C s 85 -1.605441 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688714D+00
MO Center= 5.2D-02, 1.5D-01, -7.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.833867 2 C s 38 -5.830022 4 C s
24 -3.493444 3 C px 55 2.949555 6 C s
85 -2.950458 8 C s 58 2.212727 6 C pz
26 -2.160089 3 C pz 39 -2.068406 4 C px
86 2.058924 8 C px 9 -1.702287 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714939D+00
MO Center= 1.7D-01, 4.5D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.944989 6 C s 85 3.943055 8 C s
70 -3.643347 7 C s 23 3.191062 3 C s
8 -2.834257 2 C s 38 -2.836718 4 C s
121 2.498677 13 N s 166 2.495527 16 N s
39 -1.997768 4 C px 73 -1.980937 7 C pz
Vector 222 Occ=0.000000D+00 E= 2.739485D+00
MO Center= 7.8D-01, -3.2D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.380176 13 N s 166 -3.382268 16 N s
151 -2.540767 15 O s 196 2.540834 18 O s
8 -1.936626 2 C s 38 1.937327 4 C s
24 1.336463 3 C px 136 -1.120939 14 O s
181 1.123877 17 O s 199 1.045682 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.753028D+00
MO Center= -2.0D-01, 2.6D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.573464 6 C s 85 3.576454 8 C s
211 3.331943 19 N s 8 -2.936000 2 C s
38 -2.929709 4 C s 70 -2.566447 7 C s
23 2.184332 3 C s 121 -2.000639 13 N s
166 -1.999528 16 N s 136 1.985598 14 O s
Vector 224 Occ=0.000000D+00 E= 2.764716D+00
MO Center= 6.6D-01, -3.0D-01, -1.1D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.610654 15 O s 196 2.609807 18 O s
8 -2.082924 2 C s 38 -2.078151 4 C s
211 1.644109 19 N s 124 1.505324 13 N pz
168 1.376314 16 N py 123 1.335617 13 N py
136 -1.316808 14 O s 181 -1.313578 17 O s
Vector 225 Occ=0.000000D+00 E= 2.773933D+00
MO Center= -1.5D+00, 1.1D-02, 2.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.493163 19 N px 226 -3.465633 20 O s
241 3.459831 21 O s 214 2.162245 19 N pz
242 1.866661 21 O px 229 1.729399 20 O pz
24 -1.251661 3 C px 232 -1.018361 20 O dxz
245 0.990297 21 O dxx 222 0.904779 20 O s
Vector 226 Occ=0.000000D+00 E= 2.783997D+00
MO Center= 2.6D-01, 1.6D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.416437 2 C s 38 -2.427059 4 C s
136 2.321842 14 O s 181 -2.320782 17 O s
212 1.593678 19 N px 151 -1.581602 15 O s
196 1.585487 18 O s 124 -1.547842 13 N pz
168 1.386872 16 N py 226 -1.391629 20 O s
Vector 227 Occ=0.000000D+00 E= 2.811304D+00
MO Center= -6.5D-01, 1.3D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.723808 3 C s 70 -5.363464 7 C s
55 4.931789 6 C s 85 4.931647 8 C s
211 -4.639187 19 N s 8 -4.192042 2 C s
38 -4.193739 4 C s 73 -2.530998 7 C pz
86 -2.276177 8 C px 39 -2.155015 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874756D+00
MO Center= 2.6D-01, 5.9D-02, -4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.111321 3 C s 8 -3.520044 2 C s
38 -3.521408 4 C s 55 2.503137 6 C s
85 2.501638 8 C s 39 -1.804176 4 C px
58 1.730948 6 C pz 11 1.627411 2 C pz
86 -1.556809 8 C px 211 -1.324142 19 N s
Vector 229 Occ=0.000000D+00 E= 2.894022D+00
MO Center= 3.2D-01, -6.0D-02, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.403034 2 C s 38 -1.403503 4 C s
172 0.872183 16 N dxz 24 -0.858339 3 C px
129 0.837630 13 N dyz 171 0.788776 16 N dxy
212 0.754702 19 N px 88 -0.731508 8 C pz
125 -0.686135 13 N dxx 56 -0.649730 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900730D+00
MO Center= -8.5D-01, 1.5D-02, 1.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.293326 6 C s 85 6.293764 8 C s
70 -5.717527 7 C s 8 -5.290083 2 C s
38 -5.288687 4 C s 23 4.576580 3 C s
39 -3.456378 4 C px 73 -3.279798 7 C pz
11 3.180282 2 C pz 26 -2.997641 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.996576D+00
MO Center= -1.9D-01, 6.4D-02, 3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.692699 2 C s 38 -1.693146 4 C s
71 -1.343154 7 C px 88 -1.322782 8 C pz
58 0.999886 6 C pz 56 -0.980529 6 C px
73 -0.830815 7 C pz 24 -0.800185 3 C px
172 -0.767342 16 N dxz 91 0.726055 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005004D+00
MO Center= -2.0D-01, -4.2D-02, 3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.336904 7 C s 23 3.223238 3 C s
55 1.639404 6 C s 85 1.639824 8 C s
56 1.375058 6 C px 73 -1.276625 7 C pz
8 -1.218302 2 C s 38 -1.221291 4 C s
211 -1.155550 19 N s 86 -1.137144 8 C px
Vector 233 Occ=0.000000D+00 E= 3.074260D+00
MO Center= -2.3D-01, 7.1D-03, 3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.324294 3 C px 41 1.300538 4 C pz
9 1.220722 2 C px 88 -1.224753 8 C pz
56 -1.122284 6 C px 71 -1.107243 7 C px
91 1.081150 8 C dxz 44 1.060625 4 C dxz
26 0.819338 3 C pz 73 -0.685526 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.274194D+00
MO Center= -1.3D-01, 1.7D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.914568 2 C s 38 2.914819 4 C s
23 -2.743750 3 C s 55 -2.710281 6 C s
85 -2.710123 8 C s 70 2.076368 7 C s
73 1.676771 7 C pz 39 1.654814 4 C px
86 1.627667 8 C px 11 -1.485264 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.553380D+00
MO Center= -5.0D-01, 1.2D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.808072 20 O s 241 2.805370 21 O s
136 2.678098 14 O s 181 2.672517 17 O s
151 1.469831 15 O s 196 1.465611 18 O s
55 -1.448469 6 C s 85 -1.449633 8 C s
211 -1.284972 19 N s 214 -1.262835 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.590735D+00
MO Center= 6.8D-01, -4.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.017630 14 O s 181 -3.026277 17 O s
151 2.982751 15 O s 196 -2.987991 18 O s
121 -1.583514 13 N s 166 1.586411 16 N s
122 -1.501554 13 N px 169 -1.252194 16 N pz
58 -1.057744 6 C pz 86 -1.026777 8 C px
Vector 237 Occ=0.000000D+00 E= 3.633418D+00
MO Center= -2.7D-01, 3.8D-02, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.950934 20 O s 241 2.955203 21 O s
136 -2.354308 14 O s 181 -2.351872 17 O s
151 -2.011231 15 O s 196 -2.004306 18 O s
211 -2.007438 19 N s 121 1.808114 13 N s
166 1.805570 16 N s 214 -1.083097 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.717899D+00
MO Center= 6.6D-01, -2.8D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.273346 17 O s 136 4.242908 14 O s
196 4.206078 18 O s 151 -4.173608 15 O s
124 -2.350177 13 N pz 167 -1.932514 16 N px
168 1.807724 16 N py 123 -1.704078 13 N py
169 1.255591 16 N pz 182 -1.151529 17 O px
Vector 239 Occ=0.000000D+00 E= 3.724670D+00
MO Center= -1.4D-01, -6.3D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.511034 19 N s 226 -2.266971 20 O s
241 -2.277614 21 O s 136 1.909473 14 O s
151 -1.912418 15 O s 181 1.840688 17 O s
196 -1.849533 18 O s 121 1.616838 13 N s
166 1.619472 16 N s 58 1.309869 6 C pz
Vector 240 Occ=0.000000D+00 E= 3.733560D+00
MO Center= 4.3D-01, -8.7D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.947144 15 O s 196 3.943082 18 O s
136 -3.405366 14 O s 181 -3.404091 17 O s
211 2.007843 19 N s 124 1.959689 13 N pz
168 1.555068 16 N py 123 1.515453 13 N py
169 1.467241 16 N pz 167 -1.378435 16 N px
Vector 241 Occ=0.000000D+00 E= 3.800811D+00
MO Center= -3.1D-03, 4.1D-03, 7.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.604095 20 O s 241 -3.602865 21 O s
121 2.906005 13 N s 166 -2.902899 16 N s
212 -2.594114 19 N px 86 -2.320131 8 C px
24 1.936594 3 C px 56 -1.876305 6 C px
8 -1.696715 2 C s 38 1.695813 4 C s
Vector 242 Occ=0.000000D+00 E= 3.850463D+00
MO Center= -7.8D-01, 3.3D-04, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.798898 19 N s 26 -2.993713 3 C pz
86 1.977792 8 C px 121 -1.973951 13 N s
166 -1.975871 16 N s 214 -1.952183 19 N pz
24 1.850171 3 C px 70 1.719865 7 C s
73 1.671914 7 C pz 56 -1.600144 6 C px
Vector 243 Occ=0.000000D+00 E= 3.882497D+00
MO Center= -1.2D+00, 3.4D-02, 2.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.746051 20 O s 241 -6.745193 21 O s
212 -4.964517 19 N px 24 3.756416 3 C px
214 -3.074526 19 N pz 26 2.320200 3 C pz
242 -2.241085 21 O px 229 -2.119353 20 O pz
41 2.044728 4 C pz 9 1.817592 2 C px
Vector 244 Occ=0.000000D+00 E= 3.959559D+00
MO Center= -4.6D-02, 2.0D-02, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.351576 7 C s 4 1.314839 2 C s
34 1.315124 4 C s 51 1.139242 6 C s
81 1.139089 8 C s 19 1.131630 3 C s
77 -0.837920 7 C dyy 74 -0.802097 7 C dxx
79 -0.794558 7 C dzz 15 -0.782763 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.010294D+00
MO Center= -2.1D-01, 1.5D-02, 3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.749541 2 C s 34 -1.749068 4 C s
12 -1.153652 2 C dxx 47 1.120222 4 C dzz
51 -1.115235 6 C s 81 1.115277 8 C s
42 1.102362 4 C dxx 15 -1.081053 2 C dyy
45 1.081128 4 C dyy 86 -1.080278 8 C px
Vector 246 Occ=0.000000D+00 E= 4.017974D+00
MO Center= 1.5D-01, 1.2D-02, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.813884 7 C s 19 -1.400528 3 C s
74 -1.136466 7 C dxx 79 -1.131680 7 C dzz
77 -1.092001 7 C dyy 151 -1.042328 15 O s
196 -1.042764 18 O s 4 -0.971363 2 C s
34 -0.971833 4 C s 8 -0.949348 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171289D+00
MO Center= 9.9D-01, 5.2D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.129874 9 C s 96 2.201455 9 C s
109 -1.605708 9 C dzz 104 -1.566142 9 C dxx
107 -1.571391 9 C dyy 73 1.444359 7 C pz
56 -1.269766 6 C px 26 -1.250254 3 C pz
70 1.200185 7 C s 151 -1.158048 15 O s
Vector 248 Occ=0.000000D+00 E= 4.255615D+00
MO Center= 7.5D-02, 2.0D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.880244 2 C s 38 -1.880037 4 C s
51 1.665012 6 C s 81 -1.664809 8 C s
55 1.346575 6 C s 85 -1.346472 8 C s
64 -1.303027 6 C dzz 94 1.308652 8 C dzz
59 -1.269338 6 C dxx 89 1.261836 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.307204D+00
MO Center= -4.1D-02, 2.3D-02, 6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.981188 3 C s 19 1.724036 3 C s
8 -1.698237 2 C s 38 -1.698483 4 C s
70 1.687721 7 C s 66 1.418867 7 C s
27 -1.400137 3 C dxx 32 -1.362758 3 C dzz
26 -1.253638 3 C pz 100 -1.223091 9 C s
Vector 250 Occ=0.000000D+00 E= 4.602376D+00
MO Center= 1.3D-02, 1.8D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.181134 2 C s 23 -3.169884 3 C s
38 3.181059 4 C s 70 3.170884 7 C s
55 -3.132312 6 C s 85 -3.132295 8 C s
39 1.438775 4 C px 26 1.311038 3 C pz
11 -1.260567 2 C pz 86 1.166530 8 C px
center of mass
--------------
x = -0.03116431 y = 0.00934679 z = 0.05111849
moments of inertia (a.u.)
------------------
3462.871992302212 190.799226891331 91.753104081891
190.799226891331 6584.796785998343 -57.266971917245
91.753104081891 -57.266971917245 3356.957426021047
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 0.311868 0.272030 0.272030 -0.232193
1 0 1 0 0.014140 -0.620426 -0.620426 1.254993
1 0 0 1 -0.503226 -0.489293 -0.489293 0.475361
2 2 0 0 -77.233734 -864.115240 -864.115240 1650.996745
2 1 1 0 1.762466 48.880910 48.880910 -95.999354
2 1 0 1 -2.190485 31.255173 31.255173 -64.700832
2 0 2 0 -64.990795 -63.287453 -63.287453 61.584111
2 0 1 1 -1.720296 -14.973446 -14.973446 28.226596
2 0 0 2 -75.277497 -899.005902 -899.005902 1722.734307
Line search:
step= 1.00 grad=-2.0D-04 hess= 6.7D-05 energy= -884.157042 mode=downhill
new step= 1.49 predicted energy= -884.157058
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.08557549 -0.02778492 2.34749771
2 C 6.0000 0.56922427 -0.01698908 1.38823144
3 C 6.0000 -0.82030847 0.02489292 1.32805945
4 C 6.0000 -1.49375616 0.08734406 0.11196825
5 H 1.0000 -2.58047640 0.15789764 0.07955155
6 C 6.0000 -0.73911965 0.06645012 -1.06173723
7 C 6.0000 0.67636248 0.00493035 -1.09287000
8 C 6.0000 1.28118470 -0.03549851 0.18807624
9 C 6.0000 1.46827916 0.02986708 -2.37114773
10 H 1.0000 1.63974673 -0.99810959 -2.73149829
11 H 1.0000 0.93021119 0.56241308 -3.16562352
12 H 1.0000 2.45519885 0.48610756 -2.22236105
13 N 7.0000 2.75608715 -0.11553194 0.33258786
14 O 8.0000 3.25524406 0.49140888 1.28973694
15 O 8.0000 3.37170391 -0.80603157 -0.49259658
16 N 7.0000 -1.52834527 0.10049680 -2.31816235
17 O 8.0000 -2.56035685 0.78496519 -2.30874322
18 O 8.0000 -1.11473283 -0.58015505 -3.26810061
19 N 7.0000 -1.60008610 0.02834736 2.58873865
20 O 8.0000 -0.95784389 -0.01918710 3.64669409
21 O 8.0000 -2.83344897 0.07888240 2.48608216
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1092.7198936925
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.2653785735 1.5850134810 0.5627233096
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 840.9
Time prior to 1st pass: 841.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1563907422 -1.98D+03 3.21D-04 2.55D-03 849.5
d= 0,ls=0.0,diis 2 -884.1570484197 -6.58D-04 5.22D-05 7.85D-05 857.8
d= 0,ls=0.0,diis 3 -884.1570440693 4.35D-06 5.77D-05 1.27D-04 866.1
d= 0,ls=0.0,diis 4 -884.1570342424 9.83D-06 3.52D-05 2.22D-04 874.7
d= 0,ls=0.0,diis 5 -884.1570574346 -2.32D-05 4.10D-06 1.65D-06 883.1
d= 0,ls=0.0,diis 6 -884.1570575762 -1.42D-07 1.79D-06 2.87D-07 891.7
Total DFT energy = -884.157057576171
One electron energy = -3376.817553991408
Coulomb energy = 1510.703285578066
Exchange-Corr. energy = -110.762682855288
Nuclear repulsion energy = 1092.719893692460
Numeric. integr. density = 116.000015988598
Total iterative time = 50.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883575D+01
MO Center= -1.1D+00, -5.8D-01, -3.3D+00, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992345 18 O s 192 0.026904 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883573D+01
MO Center= 3.4D+00, -8.1D-01, -4.9D-01, r^2= 2.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992345 15 O s 147 0.026905 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883492D+01
MO Center= 3.2D+00, 4.9D-01, 1.3D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.990795 14 O s 176 -0.058761 17 O s
132 0.026887 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883492D+01
MO Center= -2.5D+00, 7.8D-01, -2.3D+00, r^2= 1.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.990795 17 O s 131 0.058768 14 O s
177 0.026889 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883136D+01
MO Center= -9.6D-01, -1.9D-02, 3.6D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992390 20 O s 222 0.026808 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883135D+01
MO Center= -2.8D+00, 7.9D-02, 2.5D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992391 21 O s 237 0.026812 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425760D+01
MO Center= -1.5D+00, 1.0D-01, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992472 16 N s 162 0.036265 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425759D+01
MO Center= 2.8D+00, -1.2D-01, 3.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992472 13 N s 117 0.036265 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425522D+01
MO Center= -1.6D+00, 2.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036291 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001014D+01
MO Center= 4.4D-01, 6.9D-03, -3.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.758529 8 C s 50 0.639606 6 C s
81 0.040656 8 C s 51 0.034294 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001014D+01
MO Center= 1.0D-01, 2.4D-02, -5.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.758666 6 C s 80 -0.639769 8 C s
51 0.040593 6 C s 81 -0.034220 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000480D+01
MO Center= -8.2D-01, 2.5D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992362 3 C s 19 0.053295 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000028D+01
MO Center= 6.8D-01, 4.9D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992290 7 C s 66 0.053224 7 C s
Vector 14 Occ=2.000000D+00 E=-9.978534D+00
MO Center= -1.5D+00, 8.7D-02, 1.2D-01, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.990258 4 C s 3 -0.064840 2 C s
34 0.053664 4 C s
Vector 15 Occ=2.000000D+00 E=-9.978530D+00
MO Center= 5.6D-01, -1.7D-02, 1.4D+00, r^2= 5.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.990259 2 C s 33 0.064856 4 C s
4 0.053679 2 C s 8 -0.025510 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935664D+00
MO Center= 1.5D+00, 3.0D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992546 9 C s 96 0.053813 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152856D+00
MO Center= 5.8D-01, -1.3D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.254010 16 N s 117 0.244708 13 N s
166 0.172348 16 N s 177 0.167354 17 O s
192 0.166895 18 O s 121 0.165631 13 N s
132 0.161194 14 O s 147 0.160754 15 O s
196 0.138911 18 O s 181 0.135088 17 O s
Vector 18 Occ=2.000000D+00 E=-1.152747D+00
MO Center= 7.6D-01, -2.2D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.252756 13 N s 162 -0.243404 16 N s
121 0.182294 13 N s 166 -0.175960 16 N s
132 0.167182 14 O s 147 0.166982 15 O s
177 -0.161028 17 O s 192 -0.160834 18 O s
136 0.138662 14 O s 151 0.138393 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149415D+00
MO Center= -1.7D+00, 2.9D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352818 19 N s 211 0.242198 19 N s
222 0.232221 20 O s 237 0.232068 21 O s
226 0.190066 20 O s 241 0.189885 21 O s
206 -0.164247 19 N s 238 0.129737 21 O px
225 -0.109831 20 O pz 221 -0.105836 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918680D-01
MO Center= 5.0D-01, -1.1D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.231095 17 O s 192 -0.231555 18 O s
196 -0.221362 18 O s 181 0.219813 17 O s
132 0.213279 14 O s 147 -0.213615 15 O s
151 -0.204311 15 O s 136 0.202922 14 O s
120 0.178439 13 N pz 163 -0.156830 16 N px
Vector 21 Occ=2.000000D+00 E=-9.917497D-01
MO Center= 8.8D-01, -3.2D-02, -9.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.232125 15 O s 132 0.230715 14 O s
151 -0.220635 15 O s 136 0.218882 14 O s
192 0.214246 18 O s 177 -0.212857 17 O s
196 0.203539 18 O s 181 -0.201887 17 O s
120 0.193169 13 N pz 163 0.144301 16 N px
Vector 22 Occ=2.000000D+00 E=-9.887981D-01
MO Center= -1.8D+00, 2.9D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314678 20 O s 241 -0.314782 21 O s
222 0.312751 20 O s 237 -0.312866 21 O s
208 0.276931 19 N px 210 0.171376 19 N pz
221 -0.141357 20 O s 236 0.141408 21 O s
238 -0.128415 21 O px 225 -0.118003 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.683734D-01
MO Center= -3.3D-02, 2.0D-02, 5.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184458 6 C s 81 0.184456 8 C s
66 0.176945 7 C s 19 0.175379 3 C s
4 0.161133 2 C s 34 0.161125 4 C s
55 0.130561 6 C s 85 0.130564 8 C s
23 0.123751 3 C s 50 -0.095765 6 C s
Vector 24 Occ=2.000000D+00 E=-7.928527D-01
MO Center= -3.0D-01, 1.8D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262770 3 C s 66 -0.191861 7 C s
210 -0.163159 19 N pz 23 0.161380 3 C s
18 -0.131836 3 C s 70 -0.118525 7 C s
211 0.114110 19 N s 51 -0.109534 6 C s
81 -0.109308 8 C s 4 0.102300 2 C s
Vector 25 Occ=2.000000D+00 E=-7.884932D-01
MO Center= 2.3D-01, 1.5D-02, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227508 6 C s 81 -0.227622 8 C s
118 0.180600 13 N px 165 0.153056 16 N pz
4 -0.149401 2 C s 34 0.149507 4 C s
55 0.140523 6 C s 85 -0.140599 8 C s
50 -0.113476 6 C s 80 0.113533 8 C s
Vector 26 Occ=2.000000D+00 E=-7.164173D-01
MO Center= 5.5D-01, 2.6D-02, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243591 9 C s 100 0.230022 9 C s
66 0.184448 7 C s 70 0.165704 7 C s
95 -0.129697 9 C s 52 0.119478 6 C px
210 -0.116088 19 N pz 211 0.114241 19 N s
118 0.111988 13 N px 84 -0.106767 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.842042D-01
MO Center= -2.2D-01, 8.5D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186504 19 N s 118 -0.176154 13 N px
210 -0.176205 19 N pz 82 0.172236 8 C px
22 0.164772 3 C pz 121 0.158708 13 N s
166 0.158801 16 N s 54 -0.153693 6 C pz
207 0.151276 19 N s 165 0.148530 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.736945D-01
MO Center= -1.1D-01, 5.2D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236299 2 C s 34 -0.236245 4 C s
8 0.226480 2 C s 38 -0.226421 4 C s
20 0.170207 3 C px 121 -0.164294 13 N s
166 0.164231 16 N s 54 -0.161377 6 C pz
118 0.138661 13 N px 82 -0.134301 8 C px
Vector 29 Occ=2.000000D+00 E=-6.343671D-01
MO Center= 4.8D-01, 2.7D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278264 9 C s 96 0.246176 9 C s
211 -0.191427 19 N s 66 -0.161602 7 C s
69 -0.159038 7 C pz 52 -0.156104 6 C px
8 0.152346 2 C s 38 0.152350 4 C s
70 -0.146081 7 C s 84 0.133940 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.606862D-01
MO Center= 4.8D-01, 3.9D-02, -7.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262855 13 N s 166 -0.263086 16 N s
136 -0.238450 14 O s 181 0.238606 17 O s
67 -0.193292 7 C px 151 -0.188123 15 O s
196 0.188379 18 O s 117 0.168689 13 N s
162 -0.168841 16 N s 55 0.164188 6 C s
Vector 31 Occ=2.000000D+00 E=-5.563461D-01
MO Center= -2.2D-01, -5.7D-02, 3.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.247055 19 N s 151 0.199240 15 O s
196 0.199039 18 O s 226 -0.198949 20 O s
241 -0.198968 21 O s 121 -0.190576 13 N s
166 -0.190286 16 N s 5 0.179966 2 C px
37 -0.169603 4 C pz 19 -0.159508 3 C s
Vector 32 Occ=2.000000D+00 E=-5.287471D-01
MO Center= -7.6D-01, 4.7D-02, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.265700 20 O s 241 0.265655 21 O s
211 -0.228339 19 N s 210 -0.186257 19 N pz
238 -0.179173 21 O px 223 0.173197 20 O px
136 0.156054 14 O s 181 0.156027 17 O s
222 0.147716 20 O s 237 0.147686 21 O s
Vector 33 Occ=2.000000D+00 E=-5.229728D-01
MO Center= 2.8D-01, -4.8D-02, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.173731 13 N py 164 -0.171889 16 N py
120 -0.166064 13 N pz 20 0.165063 3 C px
37 -0.163929 4 C pz 84 -0.159158 8 C pz
52 -0.147976 6 C px 5 -0.143621 2 C px
165 0.143652 16 N pz 149 0.138967 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086454D-01
MO Center= 2.7D-01, -6.2D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.230584 13 N py 164 0.215867 16 N py
163 0.197563 16 N px 150 -0.160065 15 O pz
134 0.157847 14 O py 179 0.156542 17 O py
120 -0.154782 13 N pz 193 0.135690 18 O px
209 0.135639 19 N py 123 0.118692 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024039D-01
MO Center= -1.4D+00, 4.2D-02, 2.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.470220 19 N py 213 0.242936 19 N py
239 0.237194 21 O py 224 0.234848 20 O py
21 0.130141 3 C py 243 0.121608 21 O py
228 0.120478 20 O py 163 -0.069917 16 N px
181 -0.063231 17 O s 25 0.061190 3 C py
Vector 36 Occ=2.000000D+00 E=-4.987753D-01
MO Center= 2.0D-01, 2.0D-02, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.240045 13 N px 165 0.199370 16 N pz
82 -0.183241 8 C px 7 -0.173582 2 C pz
54 -0.169626 6 C pz 136 -0.145282 14 O s
181 0.144504 17 O s 163 0.137564 16 N px
35 -0.133428 4 C px 151 -0.132941 15 O s
Vector 37 Occ=2.000000D+00 E=-4.928427D-01
MO Center= 4.6D-02, 1.0D-01, -6.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.202603 16 N py 119 0.192866 13 N py
136 -0.189355 14 O s 181 -0.189440 17 O s
135 -0.173859 14 O pz 178 0.165839 17 O px
23 -0.157774 3 C s 5 0.156230 2 C px
118 0.156460 13 N px 165 -0.139584 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.885095D-01
MO Center= 4.9D-01, -4.4D-02, -8.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267911 13 N py 164 -0.267114 16 N py
151 0.206438 15 O s 196 -0.206469 18 O s
178 -0.184870 17 O px 136 -0.182904 14 O s
181 0.182912 17 O s 195 0.179405 18 O pz
150 -0.159450 15 O pz 135 -0.156595 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.796587D-01
MO Center= 1.9D-01, -7.7D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.197492 15 O s 196 0.197469 18 O s
120 0.189023 13 N pz 8 -0.165043 2 C s
38 -0.165066 4 C s 35 0.158005 4 C px
7 -0.151138 2 C pz 136 -0.150090 14 O s
181 -0.150251 17 O s 195 -0.142033 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733525D-01
MO Center= -1.1D+00, 2.7D-02, 1.7D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.278628 20 O s 238 -0.278299 21 O px
241 0.278706 21 O s 208 0.264414 19 N px
225 -0.260249 20 O pz 210 0.163527 19 N pz
120 0.149798 13 N pz 222 -0.140581 20 O s
237 0.140635 21 O s 163 0.134433 16 N px
Vector 41 Occ=2.000000D+00 E=-4.650300D-01
MO Center= 3.3D-01, -8.6D-04, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.182800 7 C s 99 0.168139 9 C pz
120 0.155997 13 N pz 210 0.152386 19 N pz
151 0.147527 15 O s 196 0.147509 18 O s
7 0.145077 2 C pz 136 -0.134308 14 O s
181 -0.134315 17 O s 66 0.129515 7 C s
Vector 42 Occ=2.000000D+00 E=-4.537193D-01
MO Center= -1.0D-03, 5.9D-02, 7.2D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.195263 13 N pz 84 -0.178053 8 C pz
163 0.173939 16 N px 67 0.165286 7 C px
37 -0.163245 4 C pz 238 0.159239 21 O px
52 -0.152319 6 C px 179 0.151865 17 O py
41 -0.144701 4 C pz 134 -0.144459 14 O py
Vector 43 Occ=2.000000D+00 E=-4.167790D-01
MO Center= 8.9D-01, -8.7D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322044 9 C py 68 0.247091 7 C py
110 -0.179451 10 H s 102 0.160586 9 C py
53 0.145136 6 C py 83 0.144224 8 C py
72 0.126339 7 C py 111 -0.121952 10 H s
6 0.100020 2 C py 36 0.098286 4 C py
Vector 44 Occ=2.000000D+00 E=-4.042213D-01
MO Center= -1.3D-01, 7.4D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.253840 4 C px 5 0.246874 2 C px
20 -0.237748 3 C px 97 0.173418 9 C px
1 0.165069 1 H s 48 -0.165061 5 H s
7 0.161138 2 C pz 9 0.149488 2 C px
37 0.148671 4 C pz 22 -0.147091 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.885030D-01
MO Center= 6.1D-01, 4.3D-02, -9.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314018 7 C pz 99 -0.290516 9 C pz
84 -0.201287 8 C pz 7 0.193323 2 C pz
67 -0.194162 7 C px 52 0.180682 6 C px
97 0.181383 9 C px 103 -0.161556 9 C pz
35 -0.148270 4 C px 37 0.135407 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762386D-01
MO Center= 3.0D-01, -8.0D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.275787 9 C py 21 -0.227588 3 C py
6 -0.209872 2 C py 36 -0.209786 4 C py
110 -0.174315 10 H s 53 -0.150678 6 C py
83 -0.151058 8 C py 102 0.141529 9 C py
25 -0.128912 3 C py 111 -0.126926 10 H s
Vector 47 Occ=2.000000D+00 E=-3.754716D-01
MO Center= 1.0D+00, 1.5D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.307851 9 C px 114 0.197761 12 H s
112 -0.196250 11 H s 99 0.190576 9 C pz
115 0.159604 12 H s 113 -0.158205 11 H s
84 0.151718 8 C pz 35 -0.149555 4 C px
101 0.150217 9 C px 67 -0.136729 7 C px
Vector 48 Occ=2.000000D+00 E=-3.078452D-01
MO Center= -1.0D-01, 5.6D-02, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268628 8 C py 53 -0.266776 6 C py
6 0.245522 2 C py 36 -0.242761 4 C py
10 0.166764 2 C py 40 -0.166106 4 C py
87 0.165996 8 C py 57 -0.164581 6 C py
180 -0.160403 17 O pz 224 0.137870 20 O py
Vector 49 Occ=2.000000D+00 E=-3.013003D-01
MO Center= 7.3D-01, -4.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.266997 15 O py 134 0.261698 14 O py
179 0.258074 17 O py 194 -0.256761 18 O py
150 0.208769 15 O pz 193 -0.206578 18 O px
153 -0.188373 15 O py 135 -0.184313 14 O pz
138 0.180880 14 O py 198 -0.181717 18 O py
Vector 50 Occ=2.000000D+00 E=-2.974475D-01
MO Center= 7.0D-01, -1.9D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.269166 15 O py 194 0.265442 18 O py
134 0.256599 14 O py 179 -0.249629 17 O py
135 -0.201390 14 O pz 153 -0.187005 15 O py
198 0.184840 18 O py 138 0.179988 14 O py
178 -0.178052 17 O px 150 0.176780 15 O pz
Vector 51 Occ=2.000000D+00 E=-2.952981D-01
MO Center= -1.6D+00, 2.2D-02, 2.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.450029 20 O py 239 -0.449932 21 O py
228 0.313101 20 O py 243 -0.313050 21 O py
53 0.087569 6 C py 83 -0.087832 8 C py
150 -0.075539 15 O pz 193 -0.071418 18 O px
57 0.069887 6 C py 87 -0.069691 8 C py
Vector 52 Occ=2.000000D+00 E=-2.924543D-01
MO Center= 1.1D-01, -1.2D-01, -1.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.251495 3 C py 68 -0.216936 7 C py
148 -0.190500 15 O px 25 0.157352 3 C py
193 0.157010 18 O px 53 -0.149463 6 C py
72 -0.147309 7 C py 83 -0.144874 8 C py
240 -0.135438 21 O pz 23 -0.134571 3 C s
Vector 53 Occ=2.000000D+00 E=-2.890575D-01
MO Center= -8.2D-02, 1.5D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.268766 14 O px 180 -0.266354 17 O pz
21 0.203591 3 C py 137 0.183322 14 O px
184 -0.180498 17 O pz 240 0.166779 21 O pz
148 0.165737 15 O px 195 -0.160161 18 O pz
68 -0.148668 7 C py 25 0.143192 3 C py
Vector 54 Occ=2.000000D+00 E=-2.788388D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.327226 21 O pz 225 0.286610 20 O pz
23 0.254014 3 C s 244 0.224803 21 O pz
223 -0.223655 20 O px 133 -0.204950 14 O px
229 0.201229 20 O pz 180 0.191357 17 O pz
22 0.169778 3 C pz 238 -0.157206 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774123D-01
MO Center= 6.8D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.313916 15 O px 133 0.268343 14 O px
195 0.234687 18 O pz 193 0.230796 18 O px
180 0.227411 17 O pz 152 0.223619 15 O px
137 0.190465 14 O px 199 0.171551 18 O pz
82 0.166170 8 C px 184 0.159850 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638231D-01
MO Center= 6.6D-01, -1.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.287621 15 O px 193 -0.281115 18 O px
180 0.240685 17 O pz 133 -0.193367 14 O px
152 0.193415 15 O px 197 -0.193361 18 O px
150 0.184470 15 O pz 195 -0.165442 18 O pz
184 0.161023 17 O pz 68 -0.155942 7 C py
Vector 57 Occ=2.000000D+00 E=-2.636942D-01
MO Center= -1.7D+00, 3.2D-02, 2.8D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.466482 21 O pz 223 0.451997 20 O px
244 0.313725 21 O pz 227 0.309069 20 O px
225 -0.152958 20 O pz 8 -0.130285 2 C s
38 0.123411 4 C s 88 0.122081 8 C pz
41 -0.104725 4 C pz 9 -0.096933 2 C px
Vector 58 Occ=2.000000D+00 E=-2.581149D-01
MO Center= 5.1D-01, 8.3D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301776 17 O pz 133 0.278470 14 O px
193 -0.238747 18 O px 148 -0.207002 15 O px
184 0.204459 17 O pz 137 0.187640 14 O px
134 -0.173888 14 O py 150 -0.173407 15 O pz
197 -0.161363 18 O px 179 0.157501 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507031D-01
MO Center= -5.2D-01, 1.5D-02, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307718 19 N py 68 0.299093 7 C py
72 0.276099 7 C py 224 -0.268513 20 O py
239 -0.268619 21 O py 228 -0.223698 20 O py
243 -0.223768 21 O py 213 0.215798 19 N py
25 0.182045 3 C py 10 -0.163808 2 C py
Vector 60 Occ=0.000000D+00 E=-1.473345D-01
MO Center= 3.4D-01, -1.4D-02, -5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.243801 2 C py 10 0.243869 2 C py
40 -0.244761 4 C py 36 -0.243512 4 C py
119 -0.227404 13 N py 164 0.221547 16 N py
149 0.195506 15 O py 194 -0.193246 18 O py
134 0.185627 14 O py 179 -0.179713 17 O py
Vector 61 Occ=0.000000D+00 E=-1.360549D-01
MO Center= -3.3D-02, 1.9D-04, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.270090 19 N py 119 0.247210 13 N py
164 0.241363 16 N py 224 -0.211776 20 O py
239 -0.211445 21 O py 70 -0.205437 7 C s
123 0.205876 13 N py 168 0.203046 16 N py
213 0.201694 19 N py 134 -0.188847 14 O py
Vector 62 Occ=0.000000D+00 E=-7.572784D-02
MO Center= 2.1D-01, 2.4D-02, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351528 6 C py 87 -0.350488 8 C py
53 0.324148 6 C py 83 -0.324561 8 C py
10 0.300814 2 C py 40 -0.298125 4 C py
6 0.240991 2 C py 36 -0.239958 4 C py
119 0.216390 13 N py 164 -0.209596 16 N py
Vector 63 Occ=0.000000D+00 E=-6.545590D-02
MO Center= -3.6D-01, -7.7D-03, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369592 3 C py 209 -0.354645 19 N py
21 0.341916 3 C py 72 0.343359 7 C py
68 0.310201 7 C py 213 -0.285011 19 N py
57 -0.220647 6 C py 87 -0.218871 8 C py
53 -0.210230 6 C py 83 -0.208475 8 C py
Vector 64 Occ=0.000000D+00 E= 1.009944D-02
MO Center= -1.0D-01, 3.2D-02, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.777158 13 N s 166 0.777322 16 N s
211 0.682687 19 N s 55 -0.609054 6 C s
85 -0.608891 8 C s 2 0.546046 1 H s
49 0.546125 5 H s 100 0.485672 9 C s
23 -0.411751 3 C s 86 -0.326240 8 C px
Vector 65 Occ=0.000000D+00 E= 4.841464D-02
MO Center= -4.6D-02, -5.9D-02, 7.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.512137 10 H s 25 -0.488478 3 C py
10 0.446941 2 C py 40 0.442006 4 C py
87 -0.366398 8 C py 57 -0.359839 6 C py
21 -0.348989 3 C py 6 0.293639 2 C py
36 0.292670 4 C py 72 0.290026 7 C py
Vector 66 Occ=0.000000D+00 E= 6.439642D-02
MO Center= 2.4D-01, 7.5D-02, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.807014 13 N s 166 -0.808047 16 N s
2 0.743267 1 H s 49 -0.742249 5 H s
113 -0.570055 11 H s 115 0.569300 12 H s
39 -0.387954 4 C px 101 -0.385888 9 C px
9 -0.369029 2 C px 86 -0.331269 8 C px
Vector 67 Occ=0.000000D+00 E= 6.674725D-02
MO Center= 8.9D-02, 8.5D-02, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.248929 9 C s 211 -0.856385 19 N s
113 -0.553772 11 H s 115 -0.553577 12 H s
58 0.550342 6 C pz 2 -0.524545 1 H s
49 -0.525104 5 H s 86 -0.489014 8 C px
11 0.484878 2 C pz 111 -0.410636 10 H s
Vector 68 Occ=0.000000D+00 E= 8.430826D-02
MO Center= 1.2D+00, -1.7D-01, -1.9D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.788453 9 C s 111 -1.216514 10 H s
113 -0.792509 11 H s 115 -0.793090 12 H s
121 -0.613238 13 N s 166 -0.613626 16 N s
103 -0.469530 9 C pz 70 -0.445747 7 C s
211 0.429379 19 N s 101 0.277148 9 C px
Vector 69 Occ=0.000000D+00 E= 1.069572D-01
MO Center= 1.2D+00, 3.1D-01, -1.8D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196149 11 H s 115 -1.195878 12 H s
101 0.895079 9 C px 55 0.775855 6 C s
85 -0.776011 8 C s 121 0.558222 13 N s
166 -0.557881 16 N s 103 0.553716 9 C pz
11 -0.337003 2 C pz 2 0.289989 1 H s
Vector 70 Occ=0.000000D+00 E= 1.168733D-01
MO Center= -6.9D-01, 6.1D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.310287 1 H s 49 1.310444 5 H s
39 1.078165 4 C px 26 1.045958 3 C pz
211 -1.002553 19 N s 11 -0.915214 2 C pz
73 0.773245 7 C pz 86 0.718792 8 C px
24 -0.646355 3 C px 100 0.628314 9 C s
Vector 71 Occ=0.000000D+00 E= 1.283867D-01
MO Center= 1.3D+00, -2.6D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.351898 10 H s 102 1.185071 9 C py
113 -0.879222 11 H s 115 -0.879153 12 H s
70 0.638181 7 C s 98 0.416828 9 C py
72 -0.389727 7 C py 151 0.279347 15 O s
196 0.279403 18 O s 211 0.265555 19 N s
Vector 72 Occ=0.000000D+00 E= 1.350750D-01
MO Center= -3.4D-01, 5.8D-02, 5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.196196 1 H s 49 -1.196066 5 H s
8 -1.092408 2 C s 38 1.092649 4 C s
121 -0.826677 13 N s 166 0.826104 16 N s
55 -0.790976 6 C s 85 0.791679 8 C s
39 -0.575884 4 C px 9 -0.433537 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518908D-01
MO Center= 5.1D-01, 4.5D-02, -8.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.897032 7 C s 23 1.557950 3 C s
103 -0.953845 9 C pz 55 -0.816339 6 C s
85 -0.815616 8 C s 100 -0.815343 9 C s
41 -0.644660 4 C pz 9 0.595515 2 C px
101 0.575757 9 C px 121 0.560270 13 N s
Vector 74 Occ=0.000000D+00 E= 1.785409D-01
MO Center= 3.2D-01, 4.1D-02, -5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.779044 13 N s 166 -0.779775 16 N s
122 0.740403 13 N px 24 0.696116 3 C px
136 -0.660761 14 O s 181 0.661403 17 O s
8 -0.566316 2 C s 38 0.564852 4 C s
169 0.566748 16 N pz 41 0.509161 4 C pz
Vector 75 Occ=0.000000D+00 E= 1.831808D-01
MO Center= -1.5D+00, 3.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.134878 19 N s 214 0.989641 19 N pz
70 0.934677 7 C s 226 -0.845844 20 O s
241 -0.845751 21 O s 26 0.791511 3 C pz
212 -0.611857 19 N px 242 -0.609095 21 O px
227 0.532065 20 O px 9 -0.493290 2 C px
Vector 76 Occ=0.000000D+00 E= 1.914205D-01
MO Center= 8.2D-01, 7.6D-03, -1.3D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.242983 9 C s 122 0.747111 13 N px
8 0.735304 2 C s 38 0.735705 4 C s
58 -0.716448 6 C pz 169 -0.659597 16 N pz
86 0.654088 8 C px 121 0.654843 13 N s
166 0.653710 16 N s 70 -0.622719 7 C s
Vector 77 Occ=0.000000D+00 E= 2.036166D-01
MO Center= -2.1D-01, 9.6D-02, 3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.177656 8 C s 11 1.171475 2 C pz
55 -1.176335 6 C s 58 -1.106910 6 C pz
86 -1.055705 8 C px 39 0.942606 4 C px
41 -0.730421 4 C pz 2 -0.683737 1 H s
8 -0.686588 2 C s 38 0.686744 4 C s
Vector 78 Occ=0.000000D+00 E= 2.117376D-01
MO Center= 3.5D-01, 1.6D-03, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.860469 7 C pz 100 1.691001 9 C s
23 1.661636 3 C s 103 1.279692 9 C pz
71 -1.147677 7 C px 55 -1.066677 6 C s
85 -1.064773 8 C s 86 0.935420 8 C px
9 0.917239 2 C px 41 -0.901955 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.401261D-01
MO Center= 1.6D-01, 2.3D-02, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170554 6 C s 85 -2.169604 8 C s
71 1.226134 7 C px 41 0.849868 4 C pz
24 0.814016 3 C px 73 0.759580 7 C pz
9 0.669134 2 C px 101 -0.621124 9 C px
11 -0.559804 2 C pz 113 -0.537385 11 H s
Vector 80 Occ=0.000000D+00 E= 2.539445D-01
MO Center= 4.0D-02, 1.4D-02, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.825972 3 C s 55 -1.040567 6 C s
85 -1.043475 8 C s 41 -0.971813 4 C pz
9 0.819741 2 C px 70 -0.746111 7 C s
56 0.696925 6 C px 88 -0.699685 8 C pz
136 0.618903 14 O s 181 0.619783 17 O s
Vector 81 Occ=0.000000D+00 E= 2.650309D-01
MO Center= 6.4D-03, 1.6D-03, -8.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.810722 13 N pz 212 -0.778733 19 N px
136 -0.692921 14 O s 181 0.692728 17 O s
167 0.674727 16 N px 151 0.663213 15 O s
196 -0.662825 18 O s 168 -0.640677 16 N py
123 0.607246 13 N py 226 0.608231 20 O s
Vector 82 Occ=0.000000D+00 E= 3.542048D-01
MO Center= -1.3D-01, 8.6D-02, 2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403981 4 C pz 24 3.194351 3 C px
9 3.167336 2 C px 88 -2.867705 8 C pz
71 -2.759115 7 C px 56 -2.655954 6 C px
26 1.939635 3 C pz 73 -1.744345 7 C pz
11 -1.275453 2 C pz 58 1.112306 6 C pz
Vector 83 Occ=0.000000D+00 E= 3.550624D-01
MO Center= 3.1D-01, 5.2D-02, -5.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.597317 2 C s 38 3.612930 4 C s
23 -2.850416 3 C s 55 -2.841856 6 C s
85 -2.837582 8 C s 39 2.660649 4 C px
86 2.534589 8 C px 26 2.505689 3 C pz
58 -2.514913 6 C pz 11 -2.422954 2 C pz
Vector 84 Occ=0.000000D+00 E= 3.642048D-01
MO Center= 3.1D-01, 1.6D-02, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.564775 7 C s 56 -2.283821 6 C px
73 2.141064 7 C pz 88 1.786075 8 C pz
23 -1.749938 3 C s 86 1.560635 8 C px
71 -1.331078 7 C px 9 -1.010221 2 C px
100 1.013853 9 C s 169 -0.951068 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.709156D-01
MO Center= -5.3D-01, 2.3D-03, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.501506 2 C s 38 -2.501852 4 C s
88 -1.524269 8 C pz 58 1.417104 6 C pz
71 -1.419296 7 C px 24 -1.278596 3 C px
212 1.031068 19 N px 56 -0.987807 6 C px
73 -0.880952 7 C pz 39 -0.840909 4 C px
Vector 86 Occ=0.000000D+00 E= 4.153751D-01
MO Center= 1.3D-02, -1.7D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.413221 7 C py 6 0.407486 2 C py
36 0.407379 4 C py 53 0.389968 6 C py
83 0.390633 8 C py 21 0.359438 3 C py
70 0.321903 7 C s 40 -0.305482 4 C py
10 -0.300597 2 C py 87 -0.301693 8 C py
Vector 87 Occ=0.000000D+00 E= 4.257497D-01
MO Center= 3.1D-02, 2.3D-01, -3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.994231 7 C s 73 0.543346 7 C pz
55 0.529210 6 C s 85 0.529926 8 C s
122 0.521974 13 N px 23 0.512263 3 C s
86 0.500932 8 C px 51 -0.489407 6 C s
81 -0.489590 8 C s 169 -0.488482 16 N pz
Vector 88 Occ=0.000000D+00 E= 4.322276D-01
MO Center= 6.4D-01, -1.2D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.267749 8 C px 55 1.238450 6 C s
85 -1.241312 8 C s 58 -1.217536 6 C pz
122 -1.052063 13 N px 169 -0.890645 16 N pz
167 -0.570771 16 N px 101 -0.462222 9 C px
71 0.426406 7 C px 56 -0.405398 6 C px
Vector 89 Occ=0.000000D+00 E= 4.366659D-01
MO Center= -8.0D-01, -1.4D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.790334 3 C pz 214 1.255606 19 N pz
24 -1.108486 3 C px 23 0.879522 3 C s
8 0.846686 2 C s 38 0.845909 4 C s
212 -0.777227 19 N px 55 -0.685706 6 C s
85 -0.680865 8 C s 39 0.626967 4 C px
Vector 90 Occ=0.000000D+00 E= 4.594693D-01
MO Center= 5.0D-01, 1.6D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.856273 9 C py 98 -0.429235 9 C py
21 0.383249 3 C py 68 -0.342994 7 C py
10 -0.308136 2 C py 110 0.308027 10 H s
36 0.300744 4 C py 6 0.297204 2 C py
40 -0.295440 4 C py 25 -0.286663 3 C py
Vector 91 Occ=0.000000D+00 E= 4.728245D-01
MO Center= 3.5D-01, -6.9D-02, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.094455 2 C s 38 1.093902 4 C s
11 -0.978118 2 C pz 55 -0.964861 6 C s
85 -0.964196 8 C s 39 0.822285 4 C px
70 0.782981 7 C s 86 0.771873 8 C px
26 0.767163 3 C pz 58 -0.661050 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.858760D-01
MO Center= -1.2D-01, -1.4D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.596990 2 C py 40 -0.596603 4 C py
6 -0.532578 2 C py 36 0.529568 4 C py
53 0.371946 6 C py 83 -0.369718 8 C py
168 -0.369970 16 N py 123 0.355542 13 N py
88 -0.338448 8 C pz 58 0.319676 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.055616D-01
MO Center= 1.8D-01, -1.6D-02, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.577342 6 C px 88 1.388483 8 C pz
9 -1.050588 2 C px 71 0.998417 7 C px
41 -0.978201 4 C pz 101 -0.866340 9 C px
24 -0.790668 3 C px 86 0.779903 8 C px
8 0.674617 2 C s 38 -0.674730 4 C s
Vector 94 Occ=0.000000D+00 E= 5.325650D-01
MO Center= -5.2D-02, -8.2D-02, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 0.987451 3 C s 55 0.743014 6 C s
85 0.740675 8 C s 70 -0.709000 7 C s
8 -0.529142 2 C s 38 -0.528766 4 C s
102 -0.470132 9 C py 82 -0.463227 8 C px
54 0.423580 6 C pz 22 -0.413144 3 C pz
Vector 95 Occ=0.000000D+00 E= 5.360473D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.518943 7 C px 88 1.190609 8 C pz
56 1.104273 6 C px 73 0.941425 7 C pz
24 -0.896346 3 C px 101 -0.770315 9 C px
9 -0.574385 2 C px 26 -0.555033 3 C pz
41 -0.553452 4 C pz 85 -0.499976 8 C s
Vector 96 Occ=0.000000D+00 E= 5.385552D-01
MO Center= -1.8D-01, 1.8D-01, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.653825 9 C py 23 0.561269 3 C s
25 0.495862 3 C py 57 -0.486414 6 C py
87 -0.480967 8 C py 21 -0.447500 3 C py
70 -0.440793 7 C s 55 0.410839 6 C s
85 0.405322 8 C s 213 0.395190 19 N py
Vector 97 Occ=0.000000D+00 E= 5.560046D-01
MO Center= 7.5D-02, -2.3D-03, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.665739 6 C s 85 0.665541 8 C s
10 0.658317 2 C py 40 -0.644498 4 C py
87 -0.626341 8 C py 57 0.611252 6 C py
24 -0.418252 3 C px 71 -0.405038 7 C px
36 0.396120 4 C py 41 -0.396587 4 C pz
Vector 98 Occ=0.000000D+00 E= 5.701552D-01
MO Center= 1.7D-01, 7.4D-02, -2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.982198 16 N py 25 0.957739 3 C py
123 -0.945573 13 N py 10 -0.745851 2 C py
40 -0.735468 4 C py 124 -0.689688 13 N pz
70 0.654789 7 C s 167 0.602228 16 N px
151 -0.587394 15 O s 196 -0.587545 18 O s
Vector 99 Occ=0.000000D+00 E= 6.078007D-01
MO Center= 1.8D-01, 5.4D-02, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.634443 3 C s 41 -1.240779 4 C pz
70 -1.200788 7 C s 9 1.142270 2 C px
56 1.087980 6 C px 122 -0.937887 13 N px
169 0.929443 16 N pz 88 -0.858067 8 C pz
85 -0.689038 8 C s 214 0.689046 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.092286D-01
MO Center= 7.9D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.583110 7 C px 56 1.662753 6 C px
101 -1.658490 9 C px 73 1.601690 7 C pz
88 1.579138 8 C pz 55 1.194852 6 C s
85 -1.176659 8 C s 103 -1.030620 9 C pz
9 -0.946934 2 C px 24 -0.914713 3 C px
Vector 101 Occ=0.000000D+00 E= 6.263865D-01
MO Center= 5.1D-01, 8.3D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.015409 13 N px 71 0.937559 7 C px
24 0.932222 3 C px 58 -0.866034 6 C pz
167 -0.831777 16 N px 9 0.750431 2 C px
86 -0.751028 8 C px 169 -0.704602 16 N pz
55 0.692593 6 C s 85 -0.694036 8 C s
Vector 102 Occ=0.000000D+00 E= 6.317113D-01
MO Center= -5.0D-01, 2.4D-01, 8.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.107293 8 C pz 56 1.088882 6 C px
70 -0.974220 7 C s 11 -0.879742 2 C pz
41 -0.760391 4 C pz 214 0.753386 19 N pz
102 -0.676707 9 C py 168 0.675854 16 N py
123 0.653470 13 N py 55 -0.645147 6 C s
Vector 103 Occ=0.000000D+00 E= 6.354932D-01
MO Center= -2.4D-01, -2.2D-01, 3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.011192 7 C s 211 0.750762 19 N s
103 -0.642665 9 C pz 73 -0.549697 7 C pz
214 0.551812 19 N pz 102 0.508442 9 C py
23 -0.504003 3 C s 101 0.423500 9 C px
123 -0.379037 13 N py 169 -0.376426 16 N pz
Vector 104 Occ=0.000000D+00 E= 6.520431D-01
MO Center= 7.7D-01, -4.2D-02, -1.2D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.602588 7 C pz 103 1.274388 9 C pz
71 -0.997942 7 C px 101 -0.788796 9 C px
55 -0.764451 6 C s 85 -0.763540 8 C s
56 -0.710549 6 C px 88 0.707468 8 C pz
66 0.536772 7 C s 211 0.522008 19 N s
Vector 105 Occ=0.000000D+00 E= 6.854774D-01
MO Center= -2.9D-01, -5.8D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.791300 2 C s 38 -1.789216 4 C s
24 -1.756917 3 C px 212 1.612777 19 N px
58 1.329390 6 C pz 39 -1.295085 4 C px
124 1.286921 13 N pz 168 -1.186969 16 N py
123 1.134385 13 N py 88 -1.119929 8 C pz
Vector 106 Occ=0.000000D+00 E= 6.919396D-01
MO Center= -2.3D-01, 3.0D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.814373 7 C s 88 2.545431 8 C pz
56 -2.525165 6 C px 124 -1.571937 13 N pz
8 -1.522936 2 C s 38 -1.520932 4 C s
211 1.413905 19 N s 23 -1.373411 3 C s
41 1.318928 4 C pz 167 1.249091 16 N px
Vector 107 Occ=0.000000D+00 E= 6.988397D-01
MO Center= -5.3D-01, 6.3D-02, 8.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.183773 3 C px 212 -1.737632 19 N px
26 1.355272 3 C pz 9 1.182222 2 C px
214 -1.074829 19 N pz 38 1.031012 4 C s
8 -1.023853 2 C s 41 0.988081 4 C pz
168 -0.954693 16 N py 123 0.940677 13 N py
Vector 108 Occ=0.000000D+00 E= 7.032303D-01
MO Center= -8.6D-02, -5.1D-02, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.341357 7 C py 23 1.320579 3 C s
25 -1.322755 3 C py 57 -0.951806 6 C py
40 0.920533 4 C py 87 -0.903389 8 C py
10 0.878539 2 C py 102 -0.751792 9 C py
9 0.707579 2 C px 41 -0.676088 4 C pz
Vector 109 Occ=0.000000D+00 E= 7.139519D-01
MO Center= -1.5D-01, -8.4D-02, 2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -0.783517 19 N py 87 -0.768580 8 C py
57 -0.755612 6 C py 72 0.755943 7 C py
25 0.727280 3 C py 102 -0.708124 9 C py
111 -0.562738 10 H s 123 0.538424 13 N py
168 0.513422 16 N py 55 -0.448460 6 C s
Vector 110 Occ=0.000000D+00 E= 7.198491D-01
MO Center= -4.7D-01, 1.9D-02, 1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.465220 3 C s 39 -2.745529 4 C px
11 2.384041 2 C pz 86 -2.016735 8 C px
85 1.962200 8 C s 73 -1.825897 7 C pz
26 -1.773490 3 C pz 70 -1.749938 7 C s
55 1.715163 6 C s 9 1.658099 2 C px
Vector 111 Occ=0.000000D+00 E= 7.199599D-01
MO Center= 6.8D-02, 1.5D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.749357 8 C pz 24 1.594869 3 C px
56 -1.322102 6 C px 55 1.136955 6 C s
58 1.073251 6 C pz 9 1.018662 2 C px
41 1.022536 4 C pz 124 0.935048 13 N pz
39 -0.892883 4 C px 167 0.817485 16 N px
Vector 112 Occ=0.000000D+00 E= 7.332143D-01
MO Center= 4.5D-01, 4.0D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.437179 6 C s 85 -2.440183 8 C s
71 1.792249 7 C px 8 -1.560408 2 C s
38 1.562283 4 C s 24 1.250438 3 C px
88 1.254658 8 C pz 73 1.111266 7 C pz
58 -1.033145 6 C pz 121 1.028898 13 N s
Vector 113 Occ=0.000000D+00 E= 7.577916D-01
MO Center= -5.8D-01, 7.9D-02, 9.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.673257 2 C px 55 1.598706 6 C s
85 -1.568694 8 C s 212 1.376148 19 N px
39 1.322472 4 C px 166 -1.245007 16 N s
2 -1.232940 1 H s 121 1.236780 13 N s
49 1.218026 5 H s 41 1.199833 4 C pz
Vector 114 Occ=0.000000D+00 E= 7.586732D-01
MO Center= 8.9D-01, -5.2D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.526402 8 C s 55 1.499253 6 C s
11 1.252605 2 C pz 39 -1.101927 4 C px
26 -1.067898 3 C pz 211 0.902701 19 N s
102 -0.835467 9 C py 111 -0.780989 10 H s
70 -0.775306 7 C s 49 -0.745675 5 H s
Vector 115 Occ=0.000000D+00 E= 7.843987D-01
MO Center= 6.1D-02, 2.0D-01, -8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.280114 2 C pz 55 2.220714 6 C s
85 2.222610 8 C s 39 -2.160932 4 C px
26 -1.812249 3 C pz 211 1.435301 19 N s
2 -1.260470 1 H s 49 -1.261163 5 H s
8 -1.191856 2 C s 38 -1.192005 4 C s
Vector 116 Occ=0.000000D+00 E= 7.948917D-01
MO Center= 6.2D-01, 8.6D-03, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.744136 3 C px 121 -0.715315 13 N s
166 0.716349 16 N s 11 -0.582906 2 C pz
55 0.577362 6 C s 85 -0.574316 8 C s
183 0.575319 17 O py 153 0.561377 15 O py
198 -0.559203 18 O py 138 -0.542876 14 O py
Vector 117 Occ=0.000000D+00 E= 8.091227D-01
MO Center= 2.2D-01, -1.0D-01, -3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.781460 3 C s 39 -1.702922 4 C px
86 -1.709640 8 C px 73 -1.665019 7 C pz
11 1.351637 2 C pz 58 1.313450 6 C pz
70 -1.289153 7 C s 56 1.270471 6 C px
26 -1.194799 3 C pz 211 1.107940 19 N s
Vector 118 Occ=0.000000D+00 E= 8.209490D-01
MO Center= 1.8D-01, 2.3D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.712920 7 C s 23 1.691712 3 C s
56 1.132550 6 C px 88 -1.108572 8 C pz
111 0.942796 10 H s 9 0.933165 2 C px
41 -0.802651 4 C pz 211 0.653797 19 N s
73 -0.625706 7 C pz 110 -0.567039 10 H s
Vector 119 Occ=0.000000D+00 E= 8.457286D-01
MO Center= 6.5D-01, 1.3D-01, -1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.041701 3 C px 55 1.871597 6 C s
85 -1.873599 8 C s 41 1.625163 4 C pz
9 1.554466 2 C px 8 -1.340323 2 C s
38 1.340346 4 C s 26 1.264915 3 C pz
124 -1.014134 13 N pz 167 -0.939374 16 N px
Vector 120 Occ=0.000000D+00 E= 8.572197D-01
MO Center= 1.3D-01, -6.1D-02, -2.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.804839 7 C s 100 -1.530675 9 C s
23 -1.334757 3 C s 88 1.036018 8 C pz
8 -0.912716 2 C s 38 -0.911139 4 C s
58 0.855379 6 C pz 56 -0.754767 6 C px
41 0.727874 4 C pz 66 -0.645036 7 C s
Vector 121 Occ=0.000000D+00 E= 8.628665D-01
MO Center= -1.1D+00, 3.8D-02, 1.8D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.669355 20 O py 243 -0.669356 21 O py
88 -0.576002 8 C pz 224 -0.548602 20 O py
239 0.548796 21 O py 56 -0.476150 6 C px
123 0.450965 13 N py 168 -0.450318 16 N py
41 0.381265 4 C pz 136 -0.367867 14 O s
Vector 122 Occ=0.000000D+00 E= 8.730597D-01
MO Center= 5.6D-01, -1.5D-01, -9.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.097301 3 C s 124 -1.057148 13 N pz
70 1.051717 7 C s 100 -1.007570 9 C s
168 -0.937055 16 N py 181 0.904645 17 O s
136 0.899912 14 O s 123 -0.891244 13 N py
167 0.863592 16 N px 151 -0.845096 15 O s
Vector 123 Occ=0.000000D+00 E= 8.778637D-01
MO Center= 3.8D-01, 9.8D-02, -5.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.000565 2 C s 38 -1.005042 4 C s
136 0.630058 14 O s 181 -0.625259 17 O s
113 0.593802 11 H s 115 -0.593373 12 H s
4 -0.577012 2 C s 34 0.575258 4 C s
124 -0.533635 13 N pz 168 0.514402 16 N py
Vector 124 Occ=0.000000D+00 E= 8.834692D-01
MO Center= -3.2D-02, -3.3D-02, 5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.428359 8 C pz 56 2.012172 6 C px
71 1.847936 7 C px 8 -1.558010 2 C s
38 1.560370 4 C s 58 -1.367070 6 C pz
11 1.217923 2 C pz 73 1.140592 7 C pz
39 0.942182 4 C px 55 0.945080 6 C s
Vector 125 Occ=0.000000D+00 E= 8.925885D-01
MO Center= 8.7D-01, -9.8D-02, -1.4D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.185636 3 C s 100 1.063502 9 C s
70 0.981496 7 C s 9 0.891616 2 C px
113 -0.822936 11 H s 115 -0.825948 12 H s
41 -0.768462 4 C pz 136 0.668782 14 O s
181 0.666310 17 O s 103 -0.644203 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.126872D-01
MO Center= -9.7D-01, 1.8D-01, 1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.669786 19 N s 23 1.449197 3 C s
41 -1.128109 4 C pz 85 -1.075109 8 C s
55 -0.937146 6 C s 241 -0.894113 21 O s
226 -0.835070 20 O s 73 0.829032 7 C pz
9 0.755585 2 C px 227 0.647616 20 O px
Vector 127 Occ=0.000000D+00 E= 9.133956D-01
MO Center= -1.0D-01, 1.6D-01, 3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.960035 7 C px 88 2.733664 8 C pz
56 2.081030 6 C px 58 -1.867305 6 C pz
73 1.766134 7 C pz 11 1.672718 2 C pz
41 -1.593948 4 C pz 24 -1.273465 3 C px
9 -1.097603 2 C px 55 1.059360 6 C s
Vector 128 Occ=0.000000D+00 E= 9.210950D-01
MO Center= -1.5D+00, -1.9D-02, 2.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.138694 19 N py 243 -0.930533 21 O py
228 -0.916438 20 O py 55 0.728832 6 C s
85 0.729329 8 C s 11 0.630019 2 C pz
239 0.532053 21 O py 224 0.527986 20 O py
39 -0.499000 4 C px 25 -0.458930 3 C py
Vector 129 Occ=0.000000D+00 E= 9.605759D-01
MO Center= 3.5D-01, 2.8D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.388851 9 C s 11 -1.041515 2 C pz
39 0.999153 4 C px 124 0.760523 13 N pz
55 -0.754661 6 C s 85 -0.755151 8 C s
121 -0.740788 13 N s 166 -0.739343 16 N s
214 0.741179 19 N pz 151 0.671756 15 O s
Vector 130 Occ=0.000000D+00 E= 9.787554D-01
MO Center= -3.9D-01, 1.7D-01, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.809022 7 C s 100 -1.597345 9 C s
86 1.516694 8 C px 39 1.499234 4 C px
26 1.400239 3 C pz 73 1.298442 7 C pz
11 -1.259726 2 C pz 55 -1.204491 6 C s
85 -1.208680 8 C s 58 -1.179328 6 C pz
Vector 131 Occ=0.000000D+00 E= 9.924247D-01
MO Center= 3.4D-01, 1.9D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.125751 9 C s 122 1.034270 13 N px
169 -0.784791 16 N pz 167 -0.770097 16 N px
214 -0.756946 19 N pz 226 0.722963 20 O s
241 0.723832 21 O s 96 -0.713714 9 C s
113 -0.639335 11 H s 115 -0.639512 12 H s
Vector 132 Occ=0.000000D+00 E= 9.968991D-01
MO Center= -1.5D-02, -1.6D-01, 9.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.190166 2 C pz 8 1.135840 2 C s
38 -1.134694 4 C s 88 1.101491 8 C pz
39 0.999164 4 C px 71 0.983506 7 C px
58 -0.965265 6 C pz 2 -0.919099 1 H s
49 0.918920 5 H s 24 -0.746939 3 C px
Vector 133 Occ=0.000000D+00 E= 9.990902D-01
MO Center= 2.9D-01, 2.8D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.102656 6 C s 85 -3.098827 8 C s
71 1.906169 7 C px 73 1.175454 7 C pz
24 1.151145 3 C px 11 -1.029100 2 C pz
41 0.963326 4 C pz 26 0.709811 3 C pz
88 0.702983 8 C pz 2 0.691163 1 H s
Vector 134 Occ=0.000000D+00 E= 1.017984D+00
MO Center= 3.7D-01, -5.4D-03, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.179217 8 C pz 56 1.854657 6 C px
8 -1.395471 2 C s 38 1.399254 4 C s
58 -1.149017 6 C pz 41 -1.114369 4 C pz
9 -1.108808 2 C px 121 1.087520 13 N s
166 -1.086972 16 N s 151 -1.019224 15 O s
Vector 135 Occ=0.000000D+00 E= 1.024524D+00
MO Center= 6.3D-01, -2.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.784622 7 C s 88 1.429604 8 C pz
56 -1.334715 6 C px 169 -0.967177 16 N pz
124 -0.931672 13 N pz 100 0.914872 9 C s
8 -0.862155 2 C s 38 -0.864847 4 C s
73 0.808698 7 C pz 166 -0.792130 16 N s
Vector 136 Occ=0.000000D+00 E= 1.038078D+00
MO Center= 5.2D-01, -9.7D-02, -8.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.474190 3 C s 100 -2.420150 9 C s
73 -2.228560 7 C pz 86 -1.725036 8 C px
71 1.433506 7 C px 56 1.423668 6 C px
9 1.320087 2 C px 39 -1.258369 4 C px
58 1.185606 6 C pz 102 -0.987500 9 C py
Vector 137 Occ=0.000000D+00 E= 1.041349D+00
MO Center= 1.0D-01, 9.2D-02, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.646099 7 C px 88 2.503129 8 C pz
56 2.137023 6 C px 8 -2.040712 2 C s
38 2.044196 4 C s 73 1.660625 7 C pz
58 -1.273843 6 C pz 121 -1.131541 13 N s
166 1.124947 16 N s 169 0.829039 16 N pz
Vector 138 Occ=0.000000D+00 E= 1.061804D+00
MO Center= 5.4D-01, -2.6D-01, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.457541 13 N s 166 -1.454324 16 N s
8 1.348666 2 C s 38 -1.351943 4 C s
167 1.047770 16 N px 136 -1.028888 14 O s
181 1.028283 17 O s 71 0.979625 7 C px
55 0.907072 6 C s 85 -0.905417 8 C s
Vector 139 Occ=0.000000D+00 E= 1.090506D+00
MO Center= -1.6D-01, -6.1D-02, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.215310 16 N s 121 -1.124101 13 N s
58 1.096479 6 C pz 38 -1.049980 4 C s
86 0.944316 8 C px 196 -0.825149 18 O s
136 0.648067 14 O s 181 -0.647714 17 O s
71 -0.625072 7 C px 151 0.612736 15 O s
Vector 140 Occ=0.000000D+00 E= 1.090779D+00
MO Center= 3.1D-01, -1.7D-02, -4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.511672 7 C s 8 -3.217296 2 C s
38 -3.076124 4 C s 88 3.008388 8 C pz
56 -2.776139 6 C px 23 1.734169 3 C s
41 1.252061 4 C pz 151 -1.197705 15 O s
100 -1.120244 9 C s 196 -1.062072 18 O s
Vector 141 Occ=0.000000D+00 E= 1.095475D+00
MO Center= 9.5D-02, 6.2D-02, -1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.811891 13 N s 166 2.809110 16 N s
86 -2.304680 8 C px 58 2.091810 6 C pz
122 -1.599085 13 N px 55 -1.290468 6 C s
85 -1.292596 8 C s 169 1.242597 16 N pz
73 -1.213112 7 C pz 214 -1.129657 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.153217D+00
MO Center= -4.5D-01, 1.0D-01, 7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.114055 8 C pz 56 4.944788 6 C px
41 -4.648725 4 C pz 24 -4.244617 3 C px
9 -4.016329 2 C px 71 3.656232 7 C px
26 -2.633207 3 C pz 11 2.397068 2 C pz
73 2.251908 7 C pz 121 -1.694272 13 N s
Vector 143 Occ=0.000000D+00 E= 1.161818D+00
MO Center= -2.5D-01, -8.2D-02, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.371791 3 C s 55 -1.784735 6 C s
85 -1.773619 8 C s 214 1.781194 19 N pz
166 1.636059 16 N s 121 1.610934 13 N s
73 1.377497 7 C pz 9 1.339810 2 C px
41 -1.291091 4 C pz 88 -1.286874 8 C pz
Vector 144 Occ=0.000000D+00 E= 1.172156D+00
MO Center= 3.1D-01, -1.1D-01, -5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.145909 7 C px 88 3.152781 8 C pz
58 -2.857285 6 C pz 121 2.655473 13 N s
166 -2.650234 16 N s 55 2.524057 6 C s
85 -2.532616 8 C s 56 2.102837 6 C px
9 -2.000104 2 C px 73 1.949656 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184169D+00
MO Center= -1.1D+00, -2.3D-03, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.303237 3 C s 55 -0.860043 6 C s
85 -0.843833 8 C s 219 -0.741573 19 N dyz
73 0.723183 7 C pz 211 -0.716052 19 N s
214 0.701430 19 N pz 9 0.663047 2 C px
70 0.649501 7 C s 31 0.634923 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.220913D+00
MO Center= 1.5D-01, 6.6D-02, -2.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.901028 3 C s 121 -2.089029 13 N s
166 -2.083163 16 N s 38 -1.878650 4 C s
8 -1.858302 2 C s 136 1.815021 14 O s
181 1.815750 17 O s 70 1.726560 7 C s
73 1.713161 7 C pz 151 1.554412 15 O s
Vector 147 Occ=0.000000D+00 E= 1.251465D+00
MO Center= -5.0D-01, 4.4D-02, 8.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.731086 3 C px 8 -4.273854 2 C s
38 4.275238 4 C s 26 2.927382 3 C pz
41 1.717174 4 C pz 9 1.548249 2 C px
212 -1.514371 19 N px 214 -0.938427 19 N pz
136 0.891823 14 O s 181 -0.891528 17 O s
Vector 148 Occ=0.000000D+00 E= 1.278934D+00
MO Center= 4.2D-02, -1.8D-02, -7.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.888235 6 C s 85 -2.888759 8 C s
39 -2.517014 4 C px 8 2.249203 2 C s
38 -2.248586 4 C s 86 2.230301 8 C px
11 -2.021877 2 C pz 121 -1.978550 13 N s
166 1.982924 16 N s 56 1.967775 6 C px
Vector 149 Occ=0.000000D+00 E= 1.287029D+00
MO Center= -1.2D+00, -4.0D-03, 2.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.373379 2 C s 38 -1.373241 4 C s
86 1.051814 8 C px 24 -1.023978 3 C px
58 0.829493 6 C pz 216 -0.766866 19 N dxy
121 -0.737075 13 N s 166 0.730625 16 N s
9 -0.711477 2 C px 56 0.706711 6 C px
Vector 150 Occ=0.000000D+00 E= 1.296264D+00
MO Center= 2.9D-01, 2.9D-02, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.299150 9 C s 73 2.254401 7 C pz
211 -2.075582 19 N s 23 2.030590 3 C s
26 1.518822 3 C pz 71 -1.393865 7 C px
151 1.303490 15 O s 196 1.302949 18 O s
214 1.022132 19 N pz 121 -0.977540 13 N s
Vector 151 Occ=0.000000D+00 E= 1.319855D+00
MO Center= 2.2D-01, 6.4D-02, -3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.827692 19 N s 26 -2.392615 3 C pz
24 1.476091 3 C px 39 -1.372065 4 C px
11 1.177904 2 C pz 88 -0.764245 8 C pz
9 0.717945 2 C px 56 0.672239 6 C px
136 0.628642 14 O s 181 0.630285 17 O s
Vector 152 Occ=0.000000D+00 E= 1.330813D+00
MO Center= 6.4D-01, -6.9D-02, -1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.125798 7 C s 55 -1.541485 6 C s
85 -1.534436 8 C s 121 1.482969 13 N s
166 1.484067 16 N s 136 -1.423339 14 O s
181 -1.423939 17 O s 100 1.306007 9 C s
88 1.004449 8 C pz 58 0.856555 6 C pz
Vector 153 Occ=0.000000D+00 E= 1.331664D+00
MO Center= 3.8D-01, 8.6D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.577091 2 C s 38 -2.575960 4 C s
24 -1.504986 3 C px 55 1.279604 6 C s
85 -1.282817 8 C s 56 -1.174744 6 C px
121 1.159418 13 N s 166 -1.154276 16 N s
88 -1.118813 8 C pz 151 -0.963937 15 O s
Vector 154 Occ=0.000000D+00 E= 1.341683D+00
MO Center= -6.7D-01, 6.2D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.866848 4 C s 8 0.860283 2 C s
58 0.691097 6 C pz 86 0.590283 8 C px
28 -0.581103 3 C dxy 43 0.583359 4 C dxy
13 0.564487 2 C dxy 24 -0.416475 3 C px
216 0.409466 19 N dxy 16 0.376877 2 C dyz
Vector 155 Occ=0.000000D+00 E= 1.379295D+00
MO Center= -1.8D-01, 5.2D-02, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.146539 7 C s 26 -4.037725 3 C pz
211 3.747724 19 N s 56 -2.795517 6 C px
24 2.495561 3 C px 73 2.367893 7 C pz
88 2.115480 8 C pz 86 2.057140 8 C px
8 -1.914402 2 C s 38 -1.922154 4 C s
Vector 156 Occ=0.000000D+00 E= 1.387743D+00
MO Center= 1.3D-01, 1.0D-02, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.710010 2 C s 38 -3.705695 4 C s
24 -2.976472 3 C px 136 2.034637 14 O s
181 -2.034305 17 O s 26 -1.832837 3 C pz
9 -1.669943 2 C px 121 -1.504031 13 N s
166 1.508790 16 N s 41 -1.381014 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.440016D+00
MO Center= 4.7D-01, -1.5D-01, -7.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.751210 8 C px 58 3.145352 6 C pz
151 -2.573567 15 O s 196 2.573642 18 O s
56 2.110700 6 C px 122 2.060321 13 N px
8 2.020558 2 C s 38 -2.022192 4 C s
169 1.962369 16 N pz 39 -1.812564 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454601D+00
MO Center= -6.6D-01, 3.4D-03, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.365623 3 C s 211 -3.181199 19 N s
226 2.889974 20 O s 241 2.889992 21 O s
100 -2.096790 9 C s 9 1.798859 2 C px
41 -1.688331 4 C pz 8 -1.556601 2 C s
38 -1.555080 4 C s 73 -1.296159 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.489817D+00
MO Center= 2.6D-01, 3.4D-02, -4.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.096437 8 C pz 136 2.738399 14 O s
181 -2.739416 17 O s 124 -2.710673 13 N pz
8 -2.670297 2 C s 38 2.672178 4 C s
58 -2.683213 6 C pz 167 -2.371415 16 N px
151 -2.151375 15 O s 196 2.151108 18 O s
Vector 160 Occ=0.000000D+00 E= 1.507343D+00
MO Center= 6.2D-01, 3.2D-02, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.318954 9 C s 70 -3.483155 7 C s
73 3.035555 7 C pz 136 -2.726922 14 O s
181 -2.725710 17 O s 58 -2.511314 6 C pz
167 -1.948692 16 N px 71 -1.882284 7 C px
88 -1.882812 8 C pz 86 1.858623 8 C px
Vector 161 Occ=0.000000D+00 E= 1.547049D+00
MO Center= 5.8D-01, -1.3D-01, -9.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.529462 7 C s 56 -3.458808 6 C px
88 2.829999 8 C pz 73 2.779992 7 C pz
151 -2.386342 15 O s 196 -2.387598 18 O s
55 -2.102444 6 C s 85 -2.102761 8 C s
86 2.070209 8 C px 100 2.021039 9 C s
Vector 162 Occ=0.000000D+00 E= 1.568774D+00
MO Center= -1.7D-01, -7.1D-02, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.525450 3 C s 100 1.986384 9 C s
211 -1.982686 19 N s 8 -1.438065 2 C s
38 -1.443491 4 C s 226 1.314772 20 O s
241 1.319257 21 O s 73 1.251868 7 C pz
70 -0.816560 7 C s 26 -0.783428 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595925D+00
MO Center= -1.1D+00, 5.2D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.985681 3 C px 212 -5.143995 19 N px
8 -4.998793 2 C s 38 4.978712 4 C s
226 4.683941 20 O s 241 -4.676254 21 O s
26 3.698206 3 C pz 214 -3.182666 19 N pz
9 2.277161 2 C px 41 2.186912 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604642D+00
MO Center= -1.1D+00, 5.0D-02, 1.8D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.265403 4 C s 8 1.137972 2 C s
23 -0.850415 3 C s 249 -0.794528 21 O dyz
88 -0.771819 8 C pz 196 0.769161 18 O s
181 -0.744378 17 O s 151 0.736291 15 O s
136 -0.728910 14 O s 124 0.686786 13 N pz
Vector 165 Occ=0.000000D+00 E= 1.609603D+00
MO Center= 9.1D-02, 6.9D-02, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.988289 2 C s 38 3.978156 4 C s
55 -3.455318 6 C s 85 -3.455485 8 C s
23 -3.248755 3 C s 58 -2.391902 6 C pz
39 2.284190 4 C px 11 -2.272528 2 C pz
86 1.924474 8 C px 151 1.795286 15 O s
Vector 166 Occ=0.000000D+00 E= 1.620608D+00
MO Center= 1.8D-02, -1.1D-02, -3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.087906 4 C s 8 1.079481 2 C s
24 -1.081938 3 C px 26 -0.673311 3 C pz
212 0.619591 19 N px 71 -0.556234 7 C px
58 0.436953 6 C pz 226 -0.398278 20 O s
241 0.393161 21 O s 86 0.389816 8 C px
Vector 167 Occ=0.000000D+00 E= 1.626253D+00
MO Center= 5.5D-02, 4.1D-02, -8.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.402642 6 C s 85 2.400792 8 C s
211 1.938586 19 N s 8 -1.840004 2 C s
73 -1.846128 7 C pz 38 -1.832015 4 C s
23 1.688093 3 C s 100 -1.497811 9 C s
86 -1.440687 8 C px 39 -1.381395 4 C px
Vector 168 Occ=0.000000D+00 E= 1.652526D+00
MO Center= -3.3D-01, -4.1D-02, 5.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.252672 3 C px 8 -1.495151 2 C s
38 1.501385 4 C s 26 1.395592 3 C pz
41 1.105931 4 C pz 9 0.860930 2 C px
212 -0.823068 19 N px 11 -0.762967 2 C pz
121 -0.739454 13 N s 166 0.735603 16 N s
Vector 169 Occ=0.000000D+00 E= 1.663977D+00
MO Center= 3.5D-01, -5.6D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.619169 7 C pz 100 4.093155 9 C s
71 -2.878345 7 C px 55 -2.772283 6 C s
85 -2.769643 8 C s 86 2.758415 8 C px
58 -2.337382 6 C pz 56 -1.462711 6 C px
8 1.406361 2 C s 70 1.412752 7 C s
Vector 170 Occ=0.000000D+00 E= 1.665786D+00
MO Center= 1.8D-01, 5.4D-02, -2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.601985 6 C px 88 1.471631 8 C pz
71 1.408312 7 C px 136 1.054913 14 O s
181 -1.050253 17 O s 169 0.994939 16 N pz
121 -0.969020 13 N s 166 0.963600 16 N s
73 0.887566 7 C pz 151 -0.852925 15 O s
Vector 171 Occ=0.000000D+00 E= 1.691424D+00
MO Center= 3.1D-01, 3.1D-01, -4.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.433053 6 C s 85 4.432613 8 C s
8 -3.939707 2 C s 38 -3.934099 4 C s
70 -3.659689 7 C s 23 3.218983 3 C s
73 -2.643688 7 C pz 39 -2.540298 4 C px
11 2.402778 2 C pz 86 -2.366420 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705557D+00
MO Center= -1.8D+00, 3.2D-02, 2.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.190691 21 O dyz 231 1.140428 20 O dxy
234 -0.377462 20 O dyz 88 0.335728 8 C pz
56 0.330565 6 C px 38 0.231225 4 C s
8 -0.224139 2 C s 71 0.219079 7 C px
181 -0.211618 17 O s 136 0.207741 14 O s
Vector 173 Occ=0.000000D+00 E= 1.724293D+00
MO Center= 6.1D-01, -8.9D-02, -9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.555689 3 C px 41 1.182249 4 C pz
9 1.022480 2 C px 26 0.974609 3 C pz
212 -0.968503 19 N px 226 0.881165 20 O s
241 -0.869251 21 O s 88 -0.783466 8 C pz
11 -0.631829 2 C pz 58 0.603870 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.726725D+00
MO Center= 5.3D-01, -1.8D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.234308 7 C s 56 -1.977840 6 C px
88 1.648743 8 C pz 211 1.584833 19 N s
73 1.575073 7 C pz 85 -1.205164 8 C s
55 -1.196239 6 C s 86 1.096102 8 C px
71 -0.975870 7 C px 23 -0.804401 3 C s
Vector 175 Occ=0.000000D+00 E= 1.739150D+00
MO Center= 3.9D-01, 5.3D-02, -6.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.352097 7 C px 226 -1.078522 20 O s
241 1.077118 21 O s 212 1.066779 19 N px
136 0.917807 14 O s 181 -0.917159 17 O s
58 -0.870484 6 C pz 24 -0.850395 3 C px
151 -0.852353 15 O s 196 0.850789 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769800D+00
MO Center= -5.0D-01, 1.2D-01, 8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.768591 4 C s 8 2.727432 2 C s
24 -1.770918 3 C px 58 1.460150 6 C pz
86 1.443227 8 C px 55 1.160632 6 C s
85 -1.146464 8 C s 26 -1.126486 3 C pz
39 -1.069702 4 C px 9 -0.890908 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771009D+00
MO Center= 7.1D-01, -2.8D-01, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.007625 9 C s 23 2.051747 3 C s
70 -1.963401 7 C s 73 1.669651 7 C pz
8 -1.546316 2 C s 38 -1.449174 4 C s
26 -1.416820 3 C pz 39 -1.290150 4 C px
11 1.058138 2 C pz 71 -1.029966 7 C px
Vector 178 Occ=0.000000D+00 E= 1.800308D+00
MO Center= -7.7D-02, 4.3D-02, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.347255 2 C s 38 8.347819 4 C s
55 -8.094065 6 C s 85 -8.094606 8 C s
23 -7.437286 3 C s 26 5.866445 3 C pz
39 5.785151 4 C px 73 5.537908 7 C pz
11 -5.281982 2 C pz 70 4.992393 7 C s
Vector 179 Occ=0.000000D+00 E= 1.806716D+00
MO Center= 1.3D-01, 6.2D-02, -2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.417066 7 C px 55 1.065178 6 C s
85 -1.037780 8 C s 58 -0.932303 6 C pz
121 0.896491 13 N s 166 -0.886431 16 N s
73 0.866966 7 C pz 86 -0.822039 8 C px
226 0.593337 20 O s 241 -0.593566 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808503D+00
MO Center= -6.9D-01, -5.3D-02, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.087487 4 C s 8 3.064830 2 C s
23 -2.801439 3 C s 85 -2.720310 8 C s
55 -2.702240 6 C s 70 2.361789 7 C s
39 2.006199 4 C px 86 1.889607 8 C px
58 -1.865269 6 C pz 11 -1.828510 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836886D+00
MO Center= 5.8D-01, -1.7D-01, -9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.719615 7 C px 58 3.546271 6 C pz
88 -3.484429 8 C pz 73 -2.287630 7 C pz
86 2.242173 8 C px 8 2.140500 2 C s
38 -2.118622 4 C s 56 -2.122304 6 C px
121 -1.968495 13 N s 166 1.964735 16 N s
Vector 182 Occ=0.000000D+00 E= 1.839940D+00
MO Center= -1.2D+00, 4.2D-02, 1.9D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.909641 3 C s 211 -2.916321 19 N s
55 2.597794 6 C s 85 2.602703 8 C s
73 -2.454300 7 C pz 38 -2.236731 4 C s
8 -2.223491 2 C s 86 -2.098928 8 C px
70 -2.082820 7 C s 58 1.987949 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843584D+00
MO Center= -2.3D-01, 1.0D-02, 3.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.236111 7 C s 8 2.171060 2 C s
38 2.161630 4 C s 23 -1.960062 3 C s
55 -1.939812 6 C s 85 -1.935576 8 C s
39 1.537650 4 C px 86 1.503668 8 C px
211 -1.482198 19 N s 26 1.452709 3 C pz
Vector 184 Occ=0.000000D+00 E= 1.856417D+00
MO Center= 4.7D-01, 7.5D-02, -7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.936255 7 C pz 86 2.665736 8 C px
121 -2.582695 13 N s 166 -2.580615 16 N s
70 2.561965 7 C s 58 -2.007737 6 C pz
100 2.008962 9 C s 56 -1.963830 6 C px
71 -1.813085 7 C px 55 -1.601502 6 C s
Vector 185 Occ=0.000000D+00 E= 1.858170D+00
MO Center= 5.9D-01, 4.7D-02, -9.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.377898 13 N s 166 -2.380931 16 N s
56 -2.001615 6 C px 88 -1.494176 8 C pz
86 -1.481086 8 C px 71 -1.307759 7 C px
9 1.031978 2 C px 136 -0.867623 14 O s
181 0.868031 17 O s 41 0.806833 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.900891D+00
MO Center= -1.1D-01, 3.8D-02, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.355956 6 C px 88 1.286498 8 C pz
71 1.133667 7 C px 9 -0.826566 2 C px
73 0.700701 7 C pz 169 0.701131 16 N pz
41 -0.673098 4 C pz 122 0.563583 13 N px
55 0.517206 6 C s 85 -0.518118 8 C s
Vector 187 Occ=0.000000D+00 E= 1.906193D+00
MO Center= 4.1D-01, -9.6D-03, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.173841 7 C s 56 -1.377312 6 C px
211 1.273004 19 N s 88 1.034834 8 C pz
86 1.015758 8 C px 26 -0.926402 3 C pz
122 0.703230 13 N px 73 0.699714 7 C pz
41 0.691262 4 C pz 9 -0.652749 2 C px
Vector 188 Occ=0.000000D+00 E= 1.945296D+00
MO Center= 2.5D-01, 1.7D-01, -3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.328440 7 C s 73 4.030032 7 C pz
56 -3.560755 6 C px 86 3.270597 8 C px
100 2.596323 9 C s 71 -2.502459 7 C px
88 2.377760 8 C pz 169 -2.224079 16 N pz
23 -2.172704 3 C s 58 -1.845917 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.958696D+00
MO Center= 5.8D-01, -1.3D-01, -9.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.074929 2 C s 38 -2.083417 4 C s
167 2.082707 16 N px 136 -1.914603 14 O s
181 1.915367 17 O s 124 1.807917 13 N pz
58 1.527913 6 C pz 86 1.419689 8 C px
24 -1.344898 3 C px 122 1.212898 13 N px
Vector 190 Occ=0.000000D+00 E= 1.968386D+00
MO Center= -3.5D-01, -1.2D-02, 5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.133009 7 C s 23 -1.501285 3 C s
214 -1.461345 19 N pz 88 1.385489 8 C pz
167 1.383016 16 N px 136 1.176926 14 O s
181 1.170767 17 O s 8 -1.154104 2 C s
38 -1.146067 4 C s 124 -1.129053 13 N pz
Vector 191 Occ=0.000000D+00 E= 1.983503D+00
MO Center= 1.6D-02, 3.9D-02, -3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.871069 19 N px 196 -1.822712 18 O s
151 1.812003 15 O s 169 -1.815668 16 N pz
226 1.536635 20 O s 241 -1.540223 21 O s
122 -1.393131 13 N px 58 -1.167218 6 C pz
55 1.154440 6 C s 85 -1.156709 8 C s
Vector 192 Occ=0.000000D+00 E= 1.991447D+00
MO Center= 3.9D-02, -3.9D-02, -5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.878516 3 C s 124 -2.265035 13 N pz
136 2.102222 14 O s 181 2.098079 17 O s
167 2.047786 16 N px 8 -1.716669 2 C s
38 -1.720113 4 C s 151 -1.591939 15 O s
168 -1.592075 16 N py 196 -1.580180 18 O s
Vector 193 Occ=0.000000D+00 E= 2.023512D+00
MO Center= 2.4D-01, 2.7D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.811603 8 C dxy 63 0.774430 6 C dyz
55 0.760486 6 C s 85 -0.755535 8 C s
212 0.731208 19 N px 226 -0.594938 20 O s
241 0.594824 21 O s 38 -0.573558 4 C s
168 0.574582 16 N py 8 0.568332 2 C s
Vector 194 Occ=0.000000D+00 E= 2.034500D+00
MO Center= -9.3D-01, 2.8D-02, 1.5D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.868594 19 N px 24 4.799092 3 C px
8 -3.886057 2 C s 38 3.884921 4 C s
226 3.729810 20 O s 241 -3.727658 21 O s
214 -3.014129 19 N pz 26 2.967103 3 C pz
9 2.305430 2 C px 41 1.981483 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.055896D+00
MO Center= 4.9D-02, -2.7D-02, -8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 -2.418334 6 C pz 8 2.402739 2 C s
38 2.401419 4 C s 55 -2.291039 6 C s
85 -2.290484 8 C s 73 2.227882 7 C pz
100 2.157517 9 C s 86 2.105574 8 C px
23 -1.603649 3 C s 71 -1.373822 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066580D+00
MO Center= -6.4D-01, 1.6D-02, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.858153 3 C dyz 26 0.750833 3 C pz
246 0.687484 21 O dxy 214 0.629189 19 N pz
234 -0.591145 20 O dyz 13 -0.561804 2 C dxy
70 0.503452 7 C s 28 -0.488054 3 C dxy
213 -0.460181 19 N py 24 -0.452629 3 C px
Vector 197 Occ=0.000000D+00 E= 2.084549D+00
MO Center= 3.4D-01, -1.1D-02, -5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.483646 2 C s 38 -2.488146 4 C s
71 -1.909053 7 C px 212 1.843137 19 N px
56 -1.789357 6 C px 88 -1.745944 8 C pz
24 -1.698462 3 C px 226 -1.302852 20 O s
241 1.302468 21 O s 73 -1.190048 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.106653D+00
MO Center= 3.0D-01, -2.0D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.412139 7 C pz 70 3.045142 7 C s
100 2.500602 9 C s 86 2.329666 8 C px
55 -2.279363 6 C s 85 -2.275028 8 C s
71 -2.110380 7 C px 121 -2.016520 13 N s
166 -2.015288 16 N s 56 -1.895691 6 C px
Vector 199 Occ=0.000000D+00 E= 2.125103D+00
MO Center= 2.5D-01, -1.5D-02, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.698824 7 C s 100 -0.575198 9 C s
107 -0.530954 9 C dyy 16 -0.520155 2 C dyz
63 -0.518839 6 C dyz 43 0.504642 4 C dxy
85 -0.500620 8 C s 55 -0.495707 6 C s
90 0.492630 8 C dxy 110 0.488147 10 H s
Vector 200 Occ=0.000000D+00 E= 2.146496D+00
MO Center= 1.6D-01, 6.3D-02, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.760362 7 C px 88 2.229940 8 C pz
55 1.917761 6 C s 85 -1.924963 8 C s
8 -1.858597 2 C s 38 1.862217 4 C s
56 1.778844 6 C px 73 1.713207 7 C pz
58 -1.422833 6 C pz 28 0.826583 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.176674D+00
MO Center= 4.9D-01, -1.4D-02, -7.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.617693 7 C s 55 -2.083005 6 C s
85 -2.081508 8 C s 73 1.893231 7 C pz
56 -1.317954 6 C px 100 1.306725 9 C s
71 -1.174617 7 C px 23 -1.104967 3 C s
88 0.999526 8 C pz 86 0.962730 8 C px
Vector 202 Occ=0.000000D+00 E= 2.230761D+00
MO Center= 8.1D-01, -1.2D-02, -1.3D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.839854 7 C s 211 -0.841065 19 N s
108 -0.823453 9 C dyz 78 -0.656524 7 C dyz
26 0.562458 3 C pz 100 -0.487728 9 C s
169 -0.467971 16 N pz 105 0.437268 9 C dxy
110 0.422730 10 H s 75 0.418183 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.236602D+00
MO Center= 2.2D-01, 4.6D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.311386 6 C px 121 -2.248321 13 N s
166 2.248339 16 N s 86 1.913438 8 C px
88 1.629843 8 C pz 71 1.506709 7 C px
58 0.985171 6 C pz 55 0.943716 6 C s
85 -0.943962 8 C s 73 0.930884 7 C pz
Vector 204 Occ=0.000000D+00 E= 2.275343D+00
MO Center= 6.7D-01, 4.9D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.620819 7 C px 8 3.457739 2 C s
38 -3.452792 4 C s 88 -3.395853 8 C pz
58 2.779922 6 C pz 56 -2.406321 6 C px
73 -2.239416 7 C pz 55 -2.156382 6 C s
85 2.152943 8 C s 121 -1.727066 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300557D+00
MO Center= -5.0D-01, 1.4D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.358075 2 C s 38 5.363723 4 C s
211 -4.367527 19 N s 26 4.251683 3 C pz
55 -3.238249 6 C s 85 -3.240293 8 C s
39 3.152869 4 C px 11 -3.117734 2 C pz
23 -2.699487 3 C s 24 -2.627841 3 C px
Vector 206 Occ=0.000000D+00 E= 2.326976D+00
MO Center= 4.8D-01, -4.3D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.439180 6 C px 121 -1.252113 13 N s
166 1.255738 16 N s 71 1.194542 7 C px
86 1.158031 8 C px 88 1.028405 8 C pz
9 -1.019476 2 C px 41 -0.926153 4 C pz
24 -0.886959 3 C px 73 0.738525 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.337521D+00
MO Center= 3.2D-02, 7.0D-02, -2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.800497 7 C s 26 1.782984 3 C pz
211 -1.782829 19 N s 23 -1.429750 3 C s
9 -1.143677 2 C px 24 -1.108413 3 C px
8 1.067966 2 C s 39 1.069181 4 C px
38 1.063648 4 C s 214 0.760127 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.374219D+00
MO Center= -1.2D+00, 1.8D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.115072 7 C s 219 -1.118614 19 N dyz
246 0.799884 21 O dxy 31 -0.755635 3 C dyz
231 -0.744549 20 O dxy 216 0.704861 19 N dxy
56 -0.542619 6 C px 88 0.528719 8 C pz
234 -0.514572 20 O dyz 9 -0.472705 2 C px
Vector 209 Occ=0.000000D+00 E= 2.410518D+00
MO Center= 5.2D-01, 2.0D-02, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.803813 13 N s 166 2.806004 16 N s
70 -2.451930 7 C s 211 -2.305455 19 N s
26 2.107323 3 C pz 86 -2.075672 8 C px
56 1.664938 6 C px 122 -1.583650 13 N px
55 -1.569504 6 C s 85 -1.568863 8 C s
Vector 210 Occ=0.000000D+00 E= 2.417048D+00
MO Center= -2.8D-01, 4.3D-02, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.114720 2 C s 38 -2.101229 4 C s
24 -1.940857 3 C px 121 1.668610 13 N s
166 -1.665539 16 N s 86 -1.373447 8 C px
56 -1.286966 6 C px 122 -1.226926 13 N px
26 -1.195773 3 C pz 169 -1.127571 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.469572D+00
MO Center= -2.7D-01, 2.8D-02, 4.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.205323 13 N s 166 -1.203743 16 N s
86 -1.137542 8 C px 58 -1.103727 6 C pz
24 -1.064792 3 C px 41 -0.958628 4 C pz
11 0.788488 2 C pz 9 -0.675202 2 C px
26 -0.659312 3 C pz 93 -0.616112 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.503124D+00
MO Center= 2.3D-01, 2.8D-02, -3.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.801493 7 C s 88 1.894602 8 C pz
56 -1.861246 6 C px 73 1.288187 7 C pz
38 -1.251892 4 C s 8 -1.232522 2 C s
85 -0.958675 8 C s 55 -0.942203 6 C s
124 -0.841558 13 N pz 71 -0.796277 7 C px
Vector 213 Occ=0.000000D+00 E= 2.510738D+00
MO Center= 8.2D-02, 2.1D-02, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.663831 6 C s 85 -2.654984 8 C s
8 2.510131 2 C s 38 -2.508879 4 C s
88 -1.295930 8 C pz 56 -1.278779 6 C px
121 1.129551 13 N s 166 -1.128566 16 N s
169 -1.098857 16 N pz 11 -1.082906 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523632D+00
MO Center= 5.6D-01, -5.8D-02, -9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.165096 7 C s 56 -1.763444 6 C px
55 -1.515679 6 C s 85 -1.513779 8 C s
73 1.504344 7 C pz 86 1.420907 8 C px
88 1.269125 8 C pz 71 -0.934230 7 C px
58 -0.699495 6 C pz 202 0.617899 18 O dxz
Vector 215 Occ=0.000000D+00 E= 2.541443D+00
MO Center= 4.1D-01, -2.5D-02, -6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.472126 3 C px 71 -1.324452 7 C px
41 1.237313 4 C pz 88 -1.208423 8 C pz
9 1.160631 2 C px 58 0.937799 6 C pz
26 0.910681 3 C pz 55 -0.910539 6 C s
85 0.911274 8 C s 56 -0.880368 6 C px
Vector 216 Occ=0.000000D+00 E= 2.552982D+00
MO Center= 4.0D-01, 1.6D-02, -6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.873073 3 C px 8 -1.414721 2 C s
9 1.407729 2 C px 38 1.414247 4 C s
41 1.366998 4 C pz 26 1.157964 3 C pz
86 -1.125686 8 C px 56 -1.060405 6 C px
122 -1.037756 13 N px 121 0.969175 13 N s
Vector 217 Occ=0.000000D+00 E= 2.581550D+00
MO Center= -1.3D+00, 2.2D-02, 2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.328513 19 N dxy 246 1.027069 21 O dxy
234 0.959114 20 O dyz 8 -0.935313 2 C s
38 0.911483 4 C s 219 0.822578 19 N dyz
28 -0.623163 3 C dxy 55 -0.583608 6 C s
85 0.581636 8 C s 46 -0.555555 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.595003D+00
MO Center= -6.1D-01, 1.3D-02, 9.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.785733 3 C s 214 2.037235 19 N pz
26 1.367344 3 C pz 41 -1.337582 4 C pz
212 -1.260332 19 N px 211 -1.239648 19 N s
56 1.227886 6 C px 9 1.177659 2 C px
88 -1.031353 8 C pz 100 -1.011688 9 C s
Vector 219 Occ=0.000000D+00 E= 2.621694D+00
MO Center= 8.7D-02, -3.9D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.997942 7 C s 23 3.875438 3 C s
8 -2.920158 2 C s 38 -2.928012 4 C s
56 -2.200301 6 C px 88 2.115550 8 C pz
73 1.926486 7 C pz 26 -1.659154 3 C pz
55 -1.597307 6 C s 85 -1.603004 8 C s
Vector 220 Occ=0.000000D+00 E= 2.689289D+00
MO Center= 4.4D-02, 1.5D-01, -6.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.891148 2 C s 38 -5.887646 4 C s
24 -3.529799 3 C px 55 2.966882 6 C s
85 -2.966747 8 C s 58 2.223294 6 C pz
26 -2.182650 3 C pz 39 -2.080808 4 C px
86 2.061724 8 C px 9 -1.718212 2 C px
Vector 221 Occ=0.000000D+00 E= 2.715203D+00
MO Center= 1.7D-01, 5.1D-02, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.955638 6 C s 85 3.954287 8 C s
70 -3.714709 7 C s 23 3.166719 3 C s
8 -2.800623 2 C s 38 -2.801675 4 C s
121 2.525910 13 N s 166 2.522255 16 N s
73 -2.024214 7 C pz 39 -1.992003 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739704D+00
MO Center= 7.8D-01, -3.1D-01, -1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.420627 13 N s 166 -3.420948 16 N s
151 -2.543006 15 O s 196 2.544450 18 O s
8 -1.926922 2 C s 38 1.930696 4 C s
24 1.335655 3 C px 136 -1.129936 14 O s
181 1.129860 17 O s 199 1.058124 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.753698D+00
MO Center= -1.9D-01, 2.6D-01, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.536635 6 C s 85 3.540638 8 C s
211 3.305399 19 N s 8 -2.890367 2 C s
38 -2.880965 4 C s 70 -2.510076 7 C s
23 2.118685 3 C s 136 2.029382 14 O s
181 2.030445 17 O s 121 -1.972915 13 N s
Vector 224 Occ=0.000000D+00 E= 2.764573D+00
MO Center= 6.4D-01, -2.9D-01, -1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.609436 15 O s 196 2.608743 18 O s
8 -2.092505 2 C s 38 -2.087678 4 C s
211 1.796543 19 N s 124 1.497923 13 N pz
168 1.331825 16 N py 121 -1.285769 13 N s
123 1.291423 13 N py 166 -1.286746 16 N s
Vector 225 Occ=0.000000D+00 E= 2.773726D+00
MO Center= -1.5D+00, 9.4D-03, 2.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.470477 19 N px 226 -3.445558 20 O s
241 3.438366 21 O s 214 2.149176 19 N pz
242 1.855624 21 O px 229 1.720119 20 O pz
24 -1.237280 3 C px 232 -1.011945 20 O dxz
245 0.984451 21 O dxx 222 0.900532 20 O s
Vector 226 Occ=0.000000D+00 E= 2.783684D+00
MO Center= 2.4D-01, 1.6D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.410123 2 C s 38 -2.421030 4 C s
136 2.308035 14 O s 181 -2.307537 17 O s
212 1.646433 19 N px 151 -1.571158 15 O s
196 1.574004 18 O s 124 -1.557046 13 N pz
226 -1.443699 20 O s 241 1.441733 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812011D+00
MO Center= -6.4D-01, 1.0D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.726001 3 C s 70 -5.333308 7 C s
55 4.938406 6 C s 85 4.938555 8 C s
211 -4.620021 19 N s 8 -4.207098 2 C s
38 -4.208058 4 C s 73 -2.520959 7 C pz
86 -2.264031 8 C px 39 -2.154390 4 C px
Vector 228 Occ=0.000000D+00 E= 2.875089D+00
MO Center= 2.8D-01, 5.9D-02, -4.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.364065 3 C s 8 -3.768575 2 C s
38 -3.770980 4 C s 55 2.759239 6 C s
85 2.757173 8 C s 39 -1.966342 4 C px
58 1.851636 6 C pz 11 1.769899 2 C pz
86 -1.693624 8 C px 73 -1.398639 7 C pz
Vector 229 Occ=0.000000D+00 E= 2.894507D+00
MO Center= 3.2D-01, -5.4D-02, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.425129 2 C s 38 -1.418036 4 C s
172 0.887301 16 N dxz 24 -0.874134 3 C px
129 0.831651 13 N dyz 171 0.783188 16 N dxy
212 0.759179 19 N px 88 -0.723617 8 C pz
125 -0.686111 13 N dxx 56 -0.645036 6 C px
Vector 230 Occ=0.000000D+00 E= 2.901092D+00
MO Center= -8.8D-01, 1.6D-02, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.240272 6 C s 85 6.240376 8 C s
70 -5.692647 7 C s 8 -5.196487 2 C s
38 -5.195999 4 C s 23 4.451969 3 C s
39 -3.410038 4 C px 73 -3.249486 7 C pz
11 3.142015 2 C pz 26 -2.979682 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.997833D+00
MO Center= -2.0D-01, 6.4D-02, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.705266 2 C s 38 -1.705507 4 C s
71 -1.335443 7 C px 88 -1.305388 8 C pz
58 0.999924 6 C pz 56 -0.962010 6 C px
24 -0.832414 3 C px 73 -0.825560 7 C pz
172 -0.769718 16 N dxz 91 0.717286 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.006246D+00
MO Center= -1.8D-01, -3.9D-02, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.373608 7 C s 23 3.219013 3 C s
55 1.652791 6 C s 85 1.653941 8 C s
56 1.390496 6 C px 73 -1.286195 7 C pz
8 -1.217723 2 C s 38 -1.221635 4 C s
86 -1.144465 8 C px 211 -1.139299 19 N s
Vector 233 Occ=0.000000D+00 E= 3.075937D+00
MO Center= -2.2D-01, 8.3D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.323065 3 C px 41 1.300702 4 C pz
88 -1.226366 8 C pz 9 1.219376 2 C px
56 -1.120136 6 C px 71 -1.110293 7 C px
91 1.086056 8 C dxz 44 1.059888 4 C dxz
26 0.818495 3 C pz 73 -0.687841 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.275784D+00
MO Center= -1.3D-01, 1.8D-02, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.920879 2 C s 38 2.921158 4 C s
23 -2.750573 3 C s 55 -2.712553 6 C s
85 -2.712317 8 C s 70 2.073694 7 C s
73 1.675816 7 C pz 39 1.657287 4 C px
86 1.627530 8 C px 11 -1.487425 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.552402D+00
MO Center= -5.0D-01, 1.2D-01, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.802502 20 O s 241 2.801051 21 O s
136 2.672609 14 O s 181 2.667854 17 O s
151 1.471921 15 O s 196 1.468114 18 O s
55 -1.430398 6 C s 85 -1.431013 8 C s
211 -1.282171 19 N s 214 -1.259364 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.589878D+00
MO Center= 6.8D-01, -4.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 3.001784 14 O s 151 2.995577 15 O s
181 -3.007916 17 O s 196 -2.999216 18 O s
121 -1.594059 13 N s 166 1.595841 16 N s
122 -1.488552 13 N px 169 -1.243861 16 N pz
58 -1.031996 6 C pz 86 -1.006604 8 C px
Vector 237 Occ=0.000000D+00 E= 3.634518D+00
MO Center= -2.6D-01, 3.4D-02, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.945105 20 O s 241 2.948879 21 O s
136 -2.339325 14 O s 181 -2.338106 17 O s
151 -2.032097 15 O s 196 -2.028565 18 O s
211 -1.998589 19 N s 121 1.834435 13 N s
166 1.833229 16 N s 214 -1.082718 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720573D+00
MO Center= 6.6D-01, -2.2D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.286993 17 O s 136 4.259243 14 O s
196 4.211452 18 O s 151 -4.185591 15 O s
124 -2.393096 13 N pz 167 -1.964351 16 N px
168 1.778703 16 N py 123 -1.676683 13 N py
169 1.288102 16 N pz 182 -1.163830 17 O px
Vector 239 Occ=0.000000D+00 E= 3.724768D+00
MO Center= -3.2D-01, -2.4D-02, 5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.815118 19 N s 241 -2.385778 21 O s
226 -2.372228 20 O s 121 1.736695 13 N s
166 1.739927 16 N s 58 1.459107 6 C pz
136 1.285497 14 O s 8 -1.242682 2 C s
38 -1.239572 4 C s 86 -1.225379 8 C px
Vector 240 Occ=0.000000D+00 E= 3.736604D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.238779 15 O s 196 4.233837 18 O s
136 -3.727525 14 O s 181 -3.724495 17 O s
124 2.199065 13 N pz 168 1.656974 16 N py
167 -1.635514 16 N px 123 1.599198 13 N py
169 1.476919 16 N pz 211 1.299264 19 N s
Vector 241 Occ=0.000000D+00 E= 3.801505D+00
MO Center= 7.0D-03, 6.8D-03, -7.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.577273 20 O s 241 -3.575417 21 O s
121 2.942382 13 N s 166 -2.939081 16 N s
212 -2.581924 19 N px 86 -2.336478 8 C px
24 1.955743 3 C px 56 -1.892183 6 C px
8 -1.720681 2 C s 38 1.719882 4 C s
Vector 242 Occ=0.000000D+00 E= 3.850372D+00
MO Center= -7.9D-01, 1.6D-03, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.825994 19 N s 26 -3.005348 3 C pz
121 -1.979253 13 N s 166 -1.983286 16 N s
86 1.968653 8 C px 214 -1.952053 19 N pz
24 1.855828 3 C px 70 1.758189 7 C s
73 1.670847 7 C pz 56 -1.619660 6 C px
Vector 243 Occ=0.000000D+00 E= 3.882539D+00
MO Center= -1.2D+00, 3.4D-02, 2.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.756122 20 O s 241 -6.754021 21 O s
212 -4.972918 19 N px 24 3.780972 3 C px
214 -3.081541 19 N pz 26 2.333294 3 C pz
242 -2.244134 21 O px 229 -2.122726 20 O pz
41 2.064789 4 C pz 9 1.836301 2 C px
Vector 244 Occ=0.000000D+00 E= 3.959960D+00
MO Center= -4.3D-02, 2.1D-02, 7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358465 7 C s 4 1.311848 2 C s
34 1.312299 4 C s 51 1.140729 6 C s
81 1.140519 8 C s 19 1.129100 3 C s
77 -0.841066 7 C dyy 74 -0.805789 7 C dxx
79 -0.798950 7 C dzz 15 -0.780153 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.010514D+00
MO Center= -2.1D-01, 1.7D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.749876 2 C s 34 -1.750095 4 C s
12 -1.154230 2 C dxx 47 1.121152 4 C dzz
51 -1.114553 6 C s 81 1.115024 8 C s
42 1.102911 4 C dxx 86 -1.091003 8 C px
15 -1.080673 2 C dyy 45 1.081228 4 C dyy
Vector 246 Occ=0.000000D+00 E= 4.018046D+00
MO Center= 1.5D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.815919 7 C s 19 -1.401356 3 C s
74 -1.136965 7 C dxx 79 -1.133840 7 C dzz
77 -1.092177 7 C dyy 151 -1.030048 15 O s
196 -1.029754 18 O s 4 -0.978247 2 C s
34 -0.977293 4 C s 8 -0.952256 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171322D+00
MO Center= 9.9D-01, 1.4D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.135587 9 C s 96 2.205434 9 C s
109 -1.608550 9 C dzz 104 -1.569173 9 C dxx
107 -1.574870 9 C dyy 73 1.447762 7 C pz
56 -1.277823 6 C px 26 -1.243764 3 C pz
70 1.217400 7 C s 151 -1.174701 15 O s
Vector 248 Occ=0.000000D+00 E= 4.255593D+00
MO Center= 7.6D-02, 2.2D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884760 2 C s 38 -1.884708 4 C s
51 1.664852 6 C s 81 -1.664664 8 C s
55 1.345183 6 C s 85 -1.345154 8 C s
64 -1.302600 6 C dzz 94 1.308835 8 C dzz
59 -1.270214 6 C dxx 89 1.262204 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.307313D+00
MO Center= -4.1D-02, 2.3D-02, 6.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.986634 3 C s 19 1.725552 3 C s
8 -1.711709 2 C s 38 -1.711732 4 C s
70 1.701907 7 C s 66 1.412560 7 C s
27 -1.402521 3 C dxx 32 -1.365215 3 C dzz
26 -1.265813 3 C pz 100 -1.225901 9 C s
Vector 250 Occ=0.000000D+00 E= 4.602975D+00
MO Center= 1.4D-02, 1.9D-02, -2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.188639 2 C s 23 -3.182095 3 C s
38 3.188555 4 C s 70 3.177812 7 C s
55 -3.135630 6 C s 85 -3.135739 8 C s
39 1.443939 4 C px 26 1.314080 3 C pz
11 -1.264287 2 C pz 86 1.175383 8 C px
center of mass
--------------
x = -0.03146827 y = 0.01247530 z = 0.05192939
moments of inertia (a.u.)
------------------
3459.152233474982 189.416763058749 89.783562361947
189.416763058749 6588.195963834893 -54.395364725251
89.783562361947 -54.395364725251 3355.426696217302
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 0.312895 0.289137 0.289137 -0.265379
1 0 1 0 0.010240 -0.787387 -0.787387 1.585013
1 0 0 1 -0.504812 -0.533768 -0.533768 0.562723
2 2 0 0 -77.311963 -864.842404 -864.842404 1652.372845
2 1 1 0 1.737315 48.572678 48.572678 -95.408042
2 1 0 1 -2.204727 30.763451 30.763451 -63.731629
2 0 2 0 -64.895920 -62.157699 -62.157699 59.419477
2 0 1 1 -1.672443 -14.312349 -14.312349 26.952254
2 0 0 2 -75.333371 -899.193574 -899.193574 1723.053777
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.051440 -0.052506 4.436127 -0.000811 0.000147 -0.001047
2 C 1.075678 -0.032105 2.623377 0.000166 -0.000556 0.000038
3 C -1.550158 0.047041 2.509668 0.000468 -0.000244 -0.000734
4 C -2.822790 0.165056 0.211589 -0.000131 -0.000557 -0.000177
5 H -4.876393 0.298383 0.150331 0.001287 0.000050 0.000264
6 C -1.396734 0.125573 -2.006392 -0.000654 0.000076 0.000277
7 C 1.278140 0.009317 -2.065225 0.000465 0.001220 -0.000636
8 C 2.421088 -0.067082 0.355413 0.000051 0.000035 0.000671
9 C 2.774645 0.056441 -4.480819 -0.000590 -0.000030 0.000934
10 H 3.098672 -1.886154 -5.161783 -0.000008 0.000384 0.000044
11 H 1.757844 1.062807 -5.982161 0.000266 -0.000488 0.000210
12 H 4.639653 0.918610 -4.199653 -0.000352 -0.000457 -0.000174
13 N 5.208250 -0.218324 0.628500 -0.000888 0.000179 -0.000112
14 O 6.151519 0.928628 2.437249 -0.000205 0.000762 0.000566
15 O 6.371597 -1.523179 -0.930873 -0.000209 -0.000708 -0.000649
16 N -2.888154 0.189911 -4.380692 0.000518 0.000093 0.000731
17 O -4.838373 1.483369 -4.362892 -0.000357 0.000778 0.000476
18 O -2.106540 -1.096334 -6.175815 0.000641 -0.000747 -0.000137
19 N -3.023724 0.053569 4.892007 0.000268 0.000041 -0.000273
20 O -1.810062 -0.036258 6.891253 0.000685 -0.000028 0.000253
21 O -5.354442 0.149066 4.698014 -0.000608 0.000049 -0.000524
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 11.79 |
----------------------------------------
| WALL | 0.03 | 11.81 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -884.15705758 -1.5D-04 0.00133 0.00048 0.03256 0.10764 918.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.08946 -0.00131
2 Stretch 2 3 1.39147 -0.00127
3 Stretch 2 8 1.39557 -0.00129
4 Stretch 3 4 1.39151 -0.00124
5 Stretch 3 19 1.48236 -0.00064
6 Stretch 4 5 1.08949 -0.00129
7 Stretch 4 6 1.39553 -0.00130
8 Stretch 6 7 1.41716 -0.00086
9 Stretch 6 16 1.48413 -0.00133
10 Stretch 7 8 1.41713 -0.00084
11 Stretch 7 9 1.50391 -0.00123
12 Stretch 8 13 1.48412 -0.00133
13 Stretch 9 10 1.10272 -0.00037
14 Stretch 9 11 1.09741 -0.00052
15 Stretch 9 12 1.09741 -0.00053
16 Stretch 13 14 1.23841 0.00073
17 Stretch 13 15 1.23964 0.00072
18 Stretch 16 17 1.23840 0.00073
19 Stretch 16 18 1.23966 0.00073
20 Stretch 19 20 1.23855 0.00057
21 Stretch 19 21 1.23866 0.00065
22 Bend 1 2 3 120.77490 -0.00013
23 Bend 1 2 8 121.01650 0.00011
24 Bend 2 3 4 121.49596 0.00024
25 Bend 2 3 19 119.24876 -0.00012
26 Bend 2 8 7 124.00207 -0.00002
27 Bend 2 8 13 115.08529 0.00009
28 Bend 3 2 8 118.20718 0.00001
29 Bend 3 4 5 120.77357 -0.00013
30 Bend 3 4 6 118.20588 0.00001
31 Bend 3 19 20 116.97405 -0.00018
32 Bend 3 19 21 116.96217 -0.00020
33 Bend 4 3 19 119.24549 -0.00013
34 Bend 4 6 7 124.00323 -0.00002
35 Bend 4 6 16 115.09405 0.00012
36 Bend 5 4 6 121.01909 0.00012
37 Bend 6 7 8 114.05845 -0.00023
38 Bend 6 7 9 122.94957 0.00010
39 Bend 6 16 17 116.70473 -0.00022
40 Bend 6 16 18 117.30320 -0.00029
41 Bend 7 6 16 120.90025 -0.00011
42 Bend 7 8 13 120.91015 -0.00007
43 Bend 7 9 10 110.13162 -0.00001
44 Bend 7 9 11 111.42011 0.00011
45 Bend 7 9 12 111.42054 0.00012
46 Bend 8 7 9 122.95791 0.00014
47 Bend 8 13 14 116.70421 -0.00022
48 Bend 8 13 15 117.30616 -0.00029
49 Bend 10 9 11 106.98050 -0.00011
50 Bend 10 9 12 106.97954 -0.00012
51 Bend 11 9 12 109.71524 -0.00000
52 Bend 14 13 15 125.96625 0.00050
53 Bend 17 16 18 125.96882 0.00051
54 Bend 20 19 21 126.06377 0.00038
55 Torsion 1 2 3 4 177.67328 -0.00007
56 Torsion 1 2 3 19 -1.17948 -0.00001
57 Torsion 1 2 8 7 -178.63425 0.00001
58 Torsion 1 2 8 13 1.93797 0.00004
59 Torsion 2 3 4 5 -177.65638 0.00007
60 Torsion 2 3 4 6 1.90815 0.00003
61 Torsion 2 3 19 20 -0.63404 -0.00002
62 Torsion 2 3 19 21 179.34658 -0.00003
63 Torsion 2 8 7 6 -0.02518 0.00008
64 Torsion 2 8 7 9 177.90701 0.00019
65 Torsion 2 8 13 14 -35.81837 -0.00016
66 Torsion 2 8 13 15 142.52886 -0.00013
67 Torsion 3 2 8 7 0.93561 -0.00003
68 Torsion 3 2 8 13 -178.49217 -0.00000
69 Torsion 3 4 6 7 -0.95777 0.00003
70 Torsion 3 4 6 16 178.47330 0.00000
71 Torsion 4 3 2 8 -1.89766 -0.00002
72 Torsion 4 3 19 20 -179.51292 0.00003
73 Torsion 4 3 19 21 0.46770 0.00002
74 Torsion 4 6 7 8 0.03658 -0.00008
75 Torsion 4 6 7 9 -177.89581 -0.00019
76 Torsion 4 6 16 17 35.83240 0.00016
77 Torsion 4 6 16 18 -142.51967 0.00013
78 Torsion 5 4 3 19 1.19642 0.00001
79 Torsion 5 4 6 7 178.60564 -0.00001
80 Torsion 5 4 6 16 -1.96329 -0.00004
81 Torsion 6 4 3 19 -179.23905 -0.00003
82 Torsion 6 7 8 13 179.37078 0.00005
83 Torsion 6 7 9 10 -91.14614 0.00006
84 Torsion 6 7 9 11 27.40457 -0.00002
85 Torsion 6 7 9 12 150.30408 0.00014
86 Torsion 7 6 16 17 -144.71727 0.00014
87 Torsion 7 6 16 18 36.93067 0.00010
88 Torsion 7 8 13 14 144.73454 -0.00013
89 Torsion 7 8 13 15 -36.91823 -0.00010
90 Torsion 8 2 3 19 179.24957 0.00003
91 Torsion 8 7 6 16 -179.36296 -0.00005
92 Torsion 8 7 9 10 91.10406 -0.00006
93 Torsion 8 7 9 11 -150.34523 -0.00014
94 Torsion 8 7 9 12 -27.44572 0.00002
95 Torsion 9 7 6 16 2.70465 -0.00016
96 Torsion 9 7 8 13 -2.69702 0.00016
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 920.4
Time prior to 1st pass: 920.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1568442712 -1.98D+03 2.05D-04 9.80D-04 928.4
d= 0,ls=0.0,diis 2 -884.1570939994 -2.50D-04 5.83D-05 5.25D-05 937.2
d= 0,ls=0.0,diis 3 -884.1570783762 1.56D-05 5.25D-05 1.91D-04 945.8
d= 0,ls=0.0,diis 4 -884.1570924367 -1.41D-05 2.53D-05 7.56D-05 954.5
d= 0,ls=0.0,diis 5 -884.1570991442 -6.71D-06 9.45D-06 1.03D-05 963.1
d= 0,ls=0.0,diis 6 -884.1571003315 -1.19D-06 1.70D-06 3.36D-07 971.8
d= 0,ls=0.0,diis 7 -884.1571003621 -3.06D-08 7.66D-07 5.16D-08 980.4
Total DFT energy = -884.157100362128
One electron energy = -3375.976954619350
Coulomb energy = 1510.282442717366
Exchange-Corr. energy = -110.758760639935
Nuclear repulsion energy = 1092.296172179791
Numeric. integr. density = 116.000014847308
Total iterative time = 60.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883557D+01
MO Center= -1.1D+00, -5.7D-01, -3.3D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.989723 18 O s 146 0.074508 15 O s
192 0.026831 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883556D+01
MO Center= 3.4D+00, -8.0D-01, -5.1D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.989723 15 O s 191 -0.074520 18 O s
147 0.026833 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883477D+01
MO Center= 3.3D+00, 4.8D-01, 1.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992491 14 O s 132 0.026932 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883475D+01
MO Center= -2.6D+00, 7.8D-01, -2.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992491 17 O s 177 0.026932 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883134D+01
MO Center= -2.0D+00, 3.5D-02, 3.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 -0.731430 21 O s 221 0.670856 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883134D+01
MO Center= -1.8D+00, 2.6D-02, 3.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.731456 20 O s 236 0.670884 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425762D+01
MO Center= 2.8D+00, -1.2D-01, 3.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992471 13 N s 117 0.036266 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425762D+01
MO Center= -1.5D+00, 1.0D-01, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992471 16 N s 162 0.036266 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425529D+01
MO Center= -1.6D+00, 2.9D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001039D+01
MO Center= -6.4D-01, 6.2D-02, -1.0D+00, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.966903 6 C s 80 0.222889 8 C s
51 0.051775 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001037D+01
MO Center= 1.2D+00, -3.0D-02, 1.2D-01, r^2= 3.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.966950 8 C s 50 -0.223098 6 C s
81 0.051753 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000503D+01
MO Center= -8.2D-01, 2.6D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992364 3 C s 19 0.053282 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000059D+01
MO Center= 6.8D-01, 5.1D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992292 7 C s 66 0.053211 7 C s
Vector 14 Occ=2.000000D+00 E=-9.978892D+00
MO Center= 5.2D-01, -1.4D-02, 1.4D+00, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.981583 2 C s 33 -0.145990 4 C s
4 0.053166 2 C s
Vector 15 Occ=2.000000D+00 E=-9.978891D+00
MO Center= -1.4D+00, 8.6D-02, 1.4D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.981585 4 C s 3 0.146006 2 C s
34 0.053199 4 C s 38 -0.025607 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935706D+00
MO Center= 1.5D+00, 2.8D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992547 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153079D+00
MO Center= 7.3D-01, -2.0D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.252500 13 N s 162 0.246265 16 N s
121 0.170772 13 N s 132 0.166421 14 O s
147 0.165949 15 O s 166 0.166280 16 N s
177 0.162291 17 O s 192 0.161834 18 O s
151 0.138175 15 O s 136 0.134216 14 O s
Vector 18 Occ=2.000000D+00 E=-1.152973D+00
MO Center= 6.1D-01, -1.4D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.251239 16 N s 117 0.244970 13 N s
166 -0.180659 16 N s 121 0.176433 13 N s
177 -0.166245 17 O s 192 -0.166041 18 O s
132 0.162117 14 O s 147 0.161916 15 O s
181 -0.137832 17 O s 196 -0.137616 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149649D+00
MO Center= -1.7D+00, 3.0D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352851 19 N s 211 0.241974 19 N s
222 0.232191 20 O s 237 0.232141 21 O s
226 0.189985 20 O s 241 0.189925 21 O s
206 -0.164261 19 N s 238 0.129824 21 O px
225 -0.109839 20 O pz 221 -0.105823 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918708D-01
MO Center= 9.5D-01, -3.3D-02, -9.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.234053 14 O s 147 -0.234571 15 O s
151 -0.224411 15 O s 136 0.222856 14 O s
177 0.209903 17 O s 192 -0.210273 18 O s
196 -0.201287 18 O s 181 0.199928 17 O s
120 0.197311 13 N pz 163 -0.143482 16 N px
Vector 21 Occ=2.000000D+00 E=-9.917532D-01
MO Center= 4.2D-01, -8.4D-03, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.235121 18 O s 177 0.233658 17 O s
196 -0.223647 18 O s 181 0.221870 17 O s
147 0.210873 15 O s 132 -0.209469 14 O s
151 0.200468 15 O s 136 -0.198834 14 O s
120 -0.176712 13 N pz 163 -0.159551 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889844D-01
MO Center= -1.8D+00, 3.0D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314630 20 O s 241 -0.314666 21 O s
222 0.312728 20 O s 237 -0.312766 21 O s
208 0.277056 19 N px 210 0.171421 19 N pz
221 -0.141351 20 O s 236 0.141369 21 O s
238 -0.128453 21 O px 225 -0.118057 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.679673D-01
MO Center= -3.3D-02, 2.0D-02, 5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184440 6 C s 81 0.184465 8 C s
66 0.176990 7 C s 19 0.175436 3 C s
4 0.161116 2 C s 34 0.161107 4 C s
55 0.130533 6 C s 85 0.130532 8 C s
23 0.123827 3 C s 50 -0.095723 6 C s
Vector 24 Occ=2.000000D+00 E=-7.925766D-01
MO Center= -3.0D-01, 1.9D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262890 3 C s 66 -0.191820 7 C s
210 -0.163422 19 N pz 23 0.161553 3 C s
18 -0.131857 3 C s 70 -0.118692 7 C s
211 0.114377 19 N s 51 -0.109273 6 C s
81 -0.109770 8 C s 4 0.101900 2 C s
Vector 25 Occ=2.000000D+00 E=-7.881618D-01
MO Center= 2.3D-01, 1.5D-02, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227707 6 C s 81 -0.227433 8 C s
118 0.180336 13 N px 165 0.152897 16 N pz
4 -0.149554 2 C s 34 0.149374 4 C s
55 0.140810 6 C s 85 -0.140633 8 C s
50 -0.113551 6 C s 166 0.114001 16 N s
Vector 26 Occ=2.000000D+00 E=-7.161412D-01
MO Center= 5.5D-01, 2.5D-02, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243425 9 C s 100 0.230066 9 C s
66 0.184712 7 C s 70 0.166573 7 C s
95 -0.129606 9 C s 52 0.119544 6 C px
210 -0.116046 19 N pz 211 0.114348 19 N s
118 0.111968 13 N px 84 -0.106879 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.839617D-01
MO Center= -2.2D-01, 9.1D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186755 19 N s 118 -0.176223 13 N px
210 -0.176244 19 N pz 82 0.172033 8 C px
22 0.164768 3 C pz 121 0.158938 13 N s
166 0.158859 16 N s 54 -0.153380 6 C pz
207 0.151375 19 N s 165 0.148344 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.733598D-01
MO Center= -1.1D-01, 6.1D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236215 2 C s 34 -0.236270 4 C s
8 0.226949 2 C s 38 -0.226997 4 C s
20 0.170041 3 C px 121 -0.164553 13 N s
166 0.164650 16 N s 54 -0.161311 6 C pz
118 0.138634 13 N px 82 -0.134178 8 C px
Vector 29 Occ=2.000000D+00 E=-6.341572D-01
MO Center= 4.8D-01, 2.7D-02, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278344 9 C s 96 0.246379 9 C s
211 -0.191054 19 N s 66 -0.161503 7 C s
69 -0.159082 7 C pz 52 -0.155978 6 C px
8 0.152045 2 C s 38 0.152057 4 C s
70 -0.146439 7 C s 84 0.133669 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.605430D-01
MO Center= 4.8D-01, 3.8D-02, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262843 13 N s 166 -0.262477 16 N s
136 -0.238739 14 O s 181 0.238446 17 O s
67 -0.193198 7 C px 151 -0.188586 15 O s
196 0.188210 18 O s 117 0.168818 13 N s
162 -0.168578 16 N s 55 0.164073 6 C s
Vector 31 Occ=2.000000D+00 E=-5.562226D-01
MO Center= -2.2D-01, -5.6D-02, 3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.246716 19 N s 151 0.199501 15 O s
196 0.199802 18 O s 226 -0.199100 20 O s
241 -0.199032 21 O s 121 -0.190025 13 N s
166 -0.190480 16 N s 5 0.179709 2 C px
37 -0.169514 4 C pz 19 -0.159386 3 C s
Vector 32 Occ=2.000000D+00 E=-5.286457D-01
MO Center= -7.7D-01, 4.8D-02, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.266002 20 O s 241 0.266084 21 O s
211 -0.227938 19 N s 210 -0.186826 19 N pz
238 -0.179554 21 O px 223 0.173626 20 O px
136 0.156042 14 O s 181 0.156036 17 O s
222 0.147906 20 O s 237 0.147938 21 O s
Vector 33 Occ=2.000000D+00 E=-5.225885D-01
MO Center= 2.8D-01, -4.8D-02, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.176099 13 N py 164 -0.174089 16 N py
20 0.164188 3 C px 120 -0.164955 13 N pz
37 -0.162854 4 C pz 84 -0.158585 8 C pz
52 -0.147718 6 C px 5 -0.143005 2 C px
165 0.143474 16 N pz 149 0.139787 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086409D-01
MO Center= 2.7D-01, -5.1D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.233291 13 N py 164 0.218891 16 N py
163 0.195618 16 N px 150 -0.158998 15 O pz
134 0.157861 14 O py 179 0.156654 17 O py
120 -0.153464 13 N pz 209 0.138887 19 N py
193 0.134619 18 O px 123 0.120195 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024720D-01
MO Center= -1.4D+00, 4.3D-02, 2.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.469936 19 N py 213 0.242732 19 N py
239 0.237194 21 O py 224 0.234781 20 O py
21 0.129415 3 C py 243 0.121589 21 O py
228 0.120426 20 O py 163 -0.070999 16 N px
181 -0.062288 17 O s 25 0.060913 3 C py
Vector 36 Occ=2.000000D+00 E=-4.987487D-01
MO Center= 2.0D-01, 2.0D-02, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239755 13 N px 165 0.198634 16 N pz
82 -0.182974 8 C px 7 -0.173161 2 C pz
54 -0.169158 6 C pz 136 -0.144786 14 O s
181 0.144176 17 O s 163 0.138722 16 N px
35 -0.133209 4 C px 151 -0.133115 15 O s
Vector 37 Occ=2.000000D+00 E=-4.928514D-01
MO Center= 4.3D-02, 1.0D-01, -5.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.200092 16 N py 119 0.190935 13 N py
136 -0.190714 14 O s 181 -0.190373 17 O s
135 -0.174180 14 O pz 178 0.165535 17 O px
23 -0.158463 3 C s 5 0.157531 2 C px
118 0.157692 13 N px 165 -0.139431 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.886629D-01
MO Center= 4.8D-01, -4.2D-02, -7.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267102 13 N py 164 -0.267039 16 N py
151 0.204972 15 O s 196 -0.204921 18 O s
178 -0.183930 17 O px 136 -0.181567 14 O s
181 0.182006 17 O s 195 0.178474 18 O pz
150 -0.158123 15 O pz 135 -0.155467 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.795422D-01
MO Center= 2.0D-01, -7.8D-02, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.198235 15 O s 196 0.198411 18 O s
120 0.189735 13 N pz 8 -0.164673 2 C s
38 -0.164637 4 C s 35 0.158106 4 C px
7 -0.150943 2 C pz 136 -0.149900 14 O s
181 -0.149926 17 O s 195 -0.143571 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733743D-01
MO Center= -1.1D+00, 2.7D-02, 1.7D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.278000 20 O s 238 -0.277527 21 O px
241 0.277912 21 O s 208 0.263587 19 N px
225 -0.259617 20 O pz 210 0.163153 19 N pz
120 0.150487 13 N pz 222 -0.140310 20 O s
237 0.140260 21 O s 163 0.134963 16 N px
Vector 41 Occ=2.000000D+00 E=-4.648402D-01
MO Center= 3.3D-01, -1.4D-04, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.183580 7 C s 99 0.168193 9 C pz
120 0.155298 13 N pz 210 0.151931 19 N pz
151 0.147205 15 O s 7 0.146366 2 C pz
196 0.147075 18 O s 136 -0.134333 14 O s
181 -0.134268 17 O s 66 0.129937 7 C s
Vector 42 Occ=2.000000D+00 E=-4.538347D-01
MO Center= -9.0D-03, 5.9D-02, 1.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.194145 13 N pz 84 -0.177516 8 C pz
163 0.172734 16 N px 37 -0.163616 4 C pz
67 0.164228 7 C px 238 0.160140 21 O px
52 -0.151648 6 C px 179 0.150413 17 O py
41 -0.145314 4 C pz 208 -0.143782 19 N px
Vector 43 Occ=2.000000D+00 E=-4.164858D-01
MO Center= 8.9D-01, -8.8D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322298 9 C py 68 0.247161 7 C py
110 -0.179491 10 H s 102 0.160690 9 C py
53 0.145033 6 C py 83 0.144164 8 C py
72 0.126596 7 C py 111 -0.122152 10 H s
6 0.099984 2 C py 36 0.098252 4 C py
Vector 44 Occ=2.000000D+00 E=-4.039621D-01
MO Center= -1.3D-01, 7.4D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254086 4 C px 5 0.246813 2 C px
20 -0.237580 3 C px 97 0.172872 9 C px
1 0.165302 1 H s 48 -0.165321 5 H s
7 0.161415 2 C pz 9 0.148841 2 C px
37 0.148463 4 C pz 22 -0.146989 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.882569D-01
MO Center= 6.1D-01, 4.2D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314182 7 C pz 99 -0.290482 9 C pz
84 -0.201043 8 C pz 67 -0.194383 7 C px
7 0.193153 2 C pz 97 0.181707 9 C px
52 0.180766 6 C px 103 -0.161399 9 C pz
35 -0.148404 4 C px 37 0.135112 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760673D-01
MO Center= 3.0D-01, -8.0D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.275493 9 C py 21 -0.227728 3 C py
6 -0.210012 2 C py 36 -0.209706 4 C py
110 -0.174041 10 H s 53 -0.150753 6 C py
83 -0.151361 8 C py 102 0.141440 9 C py
25 -0.129062 3 C py 111 -0.126957 10 H s
Vector 47 Occ=2.000000D+00 E=-3.753583D-01
MO Center= 1.0D+00, 1.5D-01, -1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.307602 9 C px 112 -0.196680 11 H s
114 0.197254 12 H s 99 0.190709 9 C pz
113 -0.158604 11 H s 115 0.159143 12 H s
84 0.151806 8 C pz 101 0.150010 9 C px
35 -0.149178 4 C px 67 -0.136360 7 C px
Vector 48 Occ=2.000000D+00 E=-3.075521D-01
MO Center= -1.1D-01, 5.4D-02, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268296 8 C py 53 -0.266431 6 C py
6 0.245628 2 C py 36 -0.242875 4 C py
10 0.167144 2 C py 40 -0.166465 4 C py
87 0.165667 8 C py 57 -0.164258 6 C py
180 -0.158459 17 O pz 224 0.141914 20 O py
Vector 49 Occ=2.000000D+00 E=-3.011844D-01
MO Center= 7.4D-01, -4.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.269163 15 O py 134 0.263425 14 O py
179 0.259540 17 O py 194 -0.258380 18 O py
150 0.206508 15 O pz 193 -0.204789 18 O px
153 -0.189833 15 O py 198 -0.182792 18 O py
135 -0.181632 14 O pz 138 0.182059 14 O py
Vector 50 Occ=2.000000D+00 E=-2.973629D-01
MO Center= 6.9D-01, -1.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.270753 15 O py 194 0.267736 18 O py
134 0.258319 14 O py 179 -0.251997 17 O py
135 -0.199884 14 O pz 153 -0.188033 15 O py
198 0.186360 18 O py 138 0.181128 14 O py
178 -0.176712 17 O px 183 -0.176500 17 O py
Vector 51 Occ=2.000000D+00 E=-2.952987D-01
MO Center= -1.6D+00, 2.3D-02, 2.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448911 20 O py 239 -0.449032 21 O py
228 0.312291 20 O py 243 -0.312393 21 O py
83 -0.090399 8 C py 53 0.089659 6 C py
150 -0.075359 15 O pz 57 0.071005 6 C py
87 -0.071167 8 C py 193 -0.070557 18 O px
Vector 52 Occ=2.000000D+00 E=-2.924163D-01
MO Center= 1.1D-01, -1.1D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.245166 3 C py 68 -0.212963 7 C py
148 -0.194680 15 O px 193 0.157885 18 O px
25 0.152806 3 C py 53 -0.146784 6 C py
72 -0.145029 7 C py 83 -0.141710 8 C py
240 -0.139714 21 O pz 23 -0.137185 3 C s
Vector 53 Occ=2.000000D+00 E=-2.890931D-01
MO Center= -7.5D-02, 1.4D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.266050 14 O px 180 -0.264892 17 O pz
21 0.211630 3 C py 137 0.181283 14 O px
184 -0.179396 17 O pz 148 0.160977 15 O px
240 0.161197 21 O pz 68 -0.156098 7 C py
195 -0.156692 18 O pz 25 0.148176 3 C py
Vector 54 Occ=2.000000D+00 E=-2.788922D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328398 21 O pz 225 0.287430 20 O pz
23 0.255217 3 C s 244 0.225597 21 O pz
223 -0.224081 20 O px 133 -0.203532 14 O px
229 0.201793 20 O pz 180 0.190492 17 O pz
22 0.170270 3 C pz 238 -0.157581 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774223D-01
MO Center= 6.8D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.311735 15 O px 133 0.269915 14 O px
195 0.232301 18 O pz 193 0.230649 18 O px
180 0.229010 17 O pz 152 0.222116 15 O px
137 0.191406 14 O px 199 0.169914 18 O pz
82 0.166430 8 C px 184 0.160813 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.637636D-01
MO Center= 6.2D-01, -1.7D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.288582 15 O px 193 -0.279361 18 O px
180 0.244404 17 O pz 152 0.194375 15 O px
197 -0.192025 18 O px 133 -0.189909 14 O px
150 0.186710 15 O pz 184 0.163552 17 O pz
195 -0.160215 18 O pz 68 -0.152800 7 C py
Vector 57 Occ=2.000000D+00 E=-2.637124D-01
MO Center= -1.7D+00, 3.0D-02, 2.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.459561 21 O pz 223 0.452630 20 O px
227 0.309382 20 O px 244 0.309039 21 O pz
225 -0.156261 20 O pz 8 -0.134364 2 C s
88 0.123512 8 C pz 38 0.118360 4 C s
41 -0.103201 4 C pz 9 -0.096200 2 C px
Vector 58 Occ=2.000000D+00 E=-2.580469D-01
MO Center= 5.1D-01, 7.7D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301766 17 O pz 133 0.276732 14 O px
193 -0.242980 18 O px 148 -0.208087 15 O px
184 0.204383 17 O pz 137 0.186329 14 O px
150 -0.176469 15 O pz 134 -0.173209 14 O py
197 -0.164224 18 O px 179 0.157461 17 O py
Vector 59 Occ=0.000000D+00 E=-1.506673D-01
MO Center= -5.3D-01, 1.6D-02, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307817 19 N py 68 0.299785 7 C py
72 0.276861 7 C py 224 -0.268705 20 O py
239 -0.268825 21 O py 228 -0.223897 20 O py
243 -0.223981 21 O py 213 0.215977 19 N py
25 0.182498 3 C py 10 -0.164051 2 C py
Vector 60 Occ=0.000000D+00 E=-1.474275D-01
MO Center= 3.3D-01, -1.4D-02, -5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.245110 2 C py 10 0.245256 2 C py
40 -0.246015 4 C py 36 -0.244733 4 C py
119 -0.228197 13 N py 164 0.222146 16 N py
149 0.196564 15 O py 194 -0.194127 18 O py
134 0.186346 14 O py 179 -0.180280 17 O py
Vector 61 Occ=0.000000D+00 E=-1.359141D-01
MO Center= -3.1D-02, 8.3D-04, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.269557 19 N py 119 0.248988 13 N py
164 0.243476 16 N py 224 -0.211278 20 O py
239 -0.210938 21 O py 123 0.207013 13 N py
70 -0.203595 7 C s 168 0.204440 16 N py
213 0.201342 19 N py 134 -0.190222 14 O py
Vector 62 Occ=0.000000D+00 E=-7.552040D-02
MO Center= 2.2D-01, 2.4D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351132 6 C py 87 -0.349980 8 C py
53 0.323733 6 C py 83 -0.324064 8 C py
10 0.299573 2 C py 40 -0.296834 4 C py
6 0.240089 2 C py 36 -0.239010 4 C py
119 0.219345 13 N py 164 -0.212667 16 N py
Vector 63 Occ=0.000000D+00 E=-6.546199D-02
MO Center= -3.6D-01, -7.0D-03, 5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369599 3 C py 209 -0.355062 19 N py
21 0.341948 3 C py 72 0.342147 7 C py
68 0.309268 7 C py 213 -0.285338 19 N py
57 -0.220185 6 C py 87 -0.218561 8 C py
53 -0.209742 6 C py 83 -0.208130 8 C py
Vector 64 Occ=0.000000D+00 E= 9.632026D-03
MO Center= -9.5D-02, 3.2D-02, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.777607 13 N s 166 0.777779 16 N s
211 0.678628 19 N s 55 -0.606518 6 C s
85 -0.606343 8 C s 2 0.541440 1 H s
49 0.541462 5 H s 100 0.484801 9 C s
23 -0.411831 3 C s 86 -0.328356 8 C px
Vector 65 Occ=0.000000D+00 E= 4.814017D-02
MO Center= -4.6D-02, -6.0D-02, 7.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.514016 10 H s 25 -0.486581 3 C py
10 0.445289 2 C py 40 0.440152 4 C py
87 -0.366063 8 C py 57 -0.359323 6 C py
21 -0.348226 3 C py 6 0.293204 2 C py
36 0.292158 4 C py 72 0.289759 7 C py
Vector 66 Occ=0.000000D+00 E= 6.400150D-02
MO Center= 2.4D-01, 7.3D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.811152 16 N s 121 0.806713 13 N s
2 0.743873 1 H s 49 -0.737068 5 H s
115 0.566677 12 H s 113 -0.560239 11 H s
39 -0.384469 4 C px 101 -0.381721 9 C px
9 -0.370549 2 C px 86 -0.330389 8 C px
Vector 67 Occ=0.000000D+00 E= 6.633252D-02
MO Center= 5.6D-02, 8.6D-02, -8.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.210905 9 C s 211 -0.862996 19 N s
58 0.547059 6 C pz 113 -0.543404 11 H s
49 -0.534102 5 H s 115 -0.536037 12 H s
2 -0.524916 1 H s 86 -0.487207 8 C px
11 0.484351 2 C pz 39 -0.405871 4 C px
Vector 68 Occ=0.000000D+00 E= 8.435119D-02
MO Center= 1.2D+00, -1.8D-01, -2.0D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.814714 9 C s 111 -1.230949 10 H s
113 -0.797304 11 H s 115 -0.798407 12 H s
121 -0.603649 13 N s 166 -0.605073 16 N s
103 -0.464262 9 C pz 70 -0.457947 7 C s
211 0.411189 19 N s 102 -0.278474 9 C py
Vector 69 Occ=0.000000D+00 E= 1.069033D-01
MO Center= 1.2D+00, 3.1D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196563 11 H s 115 -1.195398 12 H s
101 0.894323 9 C px 55 0.777178 6 C s
85 -0.777047 8 C s 103 0.554599 9 C pz
121 0.551919 13 N s 166 -0.550900 16 N s
11 -0.332627 2 C pz 97 0.286553 9 C px
Vector 70 Occ=0.000000D+00 E= 1.163933D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.303077 1 H s 49 1.302814 5 H s
39 1.068669 4 C px 26 1.040294 3 C pz
211 -1.000754 19 N s 11 -0.905718 2 C pz
73 0.768191 7 C pz 86 0.710926 8 C px
24 -0.642542 3 C px 100 0.622897 9 C s
Vector 71 Occ=0.000000D+00 E= 1.284866D-01
MO Center= 1.3D+00, -2.6D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.340524 10 H s 102 1.179354 9 C py
113 -0.881773 11 H s 115 -0.882866 12 H s
70 0.648316 7 C s 98 0.416078 9 C py
72 -0.387243 7 C py 151 0.283220 15 O s
196 0.282947 18 O s 23 0.262695 3 C s
Vector 72 Occ=0.000000D+00 E= 1.346939D-01
MO Center= -3.4D-01, 6.0D-02, 5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.194933 1 H s 49 -1.195009 5 H s
8 -1.094290 2 C s 38 1.094178 4 C s
121 -0.812723 13 N s 166 0.813367 16 N s
55 -0.790417 6 C s 85 0.789733 8 C s
39 -0.574608 4 C px 9 -0.430506 2 C px
Vector 73 Occ=0.000000D+00 E= 1.514306D-01
MO Center= 5.2D-01, 4.5D-02, -8.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.901051 7 C s 23 1.550410 3 C s
103 -0.950779 9 C pz 100 -0.827290 9 C s
55 -0.811921 6 C s 85 -0.812802 8 C s
41 -0.637701 4 C pz 9 0.589096 2 C px
101 0.574018 9 C px 121 0.552395 13 N s
Vector 74 Occ=0.000000D+00 E= 1.792838D-01
MO Center= 3.3D-01, 4.2D-02, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.799176 13 N s 166 -0.798443 16 N s
122 0.736553 13 N px 24 0.693119 3 C px
136 -0.667420 14 O s 181 0.666828 17 O s
8 -0.559199 2 C s 38 0.559656 4 C s
169 0.559784 16 N pz 167 0.511482 16 N px
Vector 75 Occ=0.000000D+00 E= 1.833157D-01
MO Center= -1.5D+00, 4.0D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.143420 19 N s 214 0.988281 19 N pz
70 0.929859 7 C s 226 -0.847291 20 O s
241 -0.847387 21 O s 26 0.788426 3 C pz
212 -0.610969 19 N px 242 -0.610260 21 O px
227 0.532363 20 O px 9 -0.499357 2 C px
Vector 76 Occ=0.000000D+00 E= 1.921922D-01
MO Center= 8.1D-01, 6.8D-03, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.214650 9 C s 122 0.746873 13 N px
8 0.731001 2 C s 38 0.730775 4 C s
58 -0.708067 6 C pz 121 0.669676 13 N s
166 0.670912 16 N s 169 -0.660235 16 N pz
86 0.646278 8 C px 151 -0.607564 15 O s
Vector 77 Occ=0.000000D+00 E= 2.031730D-01
MO Center= -2.0D-01, 9.5D-02, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.167442 2 C pz 55 -1.167006 6 C s
85 1.168750 8 C s 58 -1.104920 6 C pz
86 -1.057054 8 C px 39 0.941612 4 C px
41 -0.722778 4 C pz 8 -0.688023 2 C s
38 0.687239 4 C s 2 -0.682249 1 H s
Vector 78 Occ=0.000000D+00 E= 2.114697D-01
MO Center= 3.5D-01, 2.0D-03, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.854668 7 C pz 100 1.687188 9 C s
23 1.654134 3 C s 103 1.277049 9 C pz
71 -1.144226 7 C px 55 -1.056519 6 C s
85 -1.055351 8 C s 86 0.932304 8 C px
9 0.914860 2 C px 41 -0.898588 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.399339D-01
MO Center= 1.7D-01, 2.3D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.163288 6 C s 85 -2.162297 8 C s
71 1.228830 7 C px 41 0.842700 4 C pz
24 0.807634 3 C px 73 0.759314 7 C pz
9 0.661375 2 C px 101 -0.623402 9 C px
11 -0.559923 2 C pz 113 -0.540493 11 H s
Vector 80 Occ=0.000000D+00 E= 2.535206D-01
MO Center= 3.3D-02, 1.5D-02, -5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.827433 3 C s 55 -1.038325 6 C s
85 -1.039989 8 C s 41 -0.971303 4 C pz
9 0.819042 2 C px 70 -0.747382 7 C s
88 -0.701040 8 C pz 56 0.697442 6 C px
136 0.615383 14 O s 181 0.615846 17 O s
Vector 81 Occ=0.000000D+00 E= 2.648649D-01
MO Center= -6.6D-03, 2.3D-03, 1.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.815025 13 N pz 212 -0.786779 19 N px
136 -0.691503 14 O s 181 0.691338 17 O s
167 0.679484 16 N px 151 0.659782 15 O s
196 -0.659641 18 O s 168 -0.630415 16 N py
226 0.614167 20 O s 241 -0.613789 21 O s
Vector 82 Occ=0.000000D+00 E= 3.542744D-01
MO Center= -1.6D-01, 8.8D-02, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.395729 4 C pz 9 3.104104 2 C px
24 3.106447 3 C px 88 -2.896686 8 C pz
71 -2.832387 7 C px 56 -2.689967 6 C px
26 2.045148 3 C pz 73 -1.628415 7 C pz
11 -1.391594 2 C pz 212 -1.121374 19 N px
Vector 83 Occ=0.000000D+00 E= 3.548082D-01
MO Center= 3.3D-01, 5.0D-02, -4.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.614368 2 C s 38 3.556519 4 C s
23 -2.858968 3 C s 55 -2.828601 6 C s
85 -2.841167 8 C s 39 2.645854 4 C px
58 -2.565690 6 C pz 86 2.559382 8 C px
73 2.526692 7 C pz 26 2.408118 3 C pz
Vector 84 Occ=0.000000D+00 E= 3.643235D-01
MO Center= 3.1D-01, 1.5D-02, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.535464 7 C s 56 -2.266886 6 C px
73 2.105958 7 C pz 88 1.786032 8 C pz
23 -1.705573 3 C s 86 1.526876 8 C px
71 -1.308416 7 C px 9 -0.995429 2 C px
100 0.991054 9 C s 169 -0.950977 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.708407D-01
MO Center= -5.3D-01, 3.4D-03, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.488318 2 C s 38 -2.490765 4 C s
88 -1.508102 8 C pz 58 1.400844 6 C pz
71 -1.399921 7 C px 24 -1.283370 3 C px
212 1.037833 19 N px 56 -0.973363 6 C px
73 -0.873041 7 C pz 39 -0.837351 4 C px
Vector 86 Occ=0.000000D+00 E= 4.153551D-01
MO Center= 1.4D-02, -1.7D-01, -3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.413789 7 C py 6 0.407369 2 C py
36 0.407227 4 C py 53 0.390572 6 C py
83 0.391193 8 C py 21 0.359216 3 C py
70 0.315045 7 C s 40 -0.304892 4 C py
87 -0.302253 8 C py 10 -0.300221 2 C py
Vector 87 Occ=0.000000D+00 E= 4.257863D-01
MO Center= 3.3D-02, 2.3D-01, -3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.001553 7 C s 73 0.553266 7 C pz
55 0.529552 6 C s 85 0.529683 8 C s
122 0.525612 13 N px 23 0.504140 3 C s
86 0.506167 8 C px 169 -0.493034 16 N pz
51 -0.490145 6 C s 81 -0.490230 8 C s
Vector 88 Occ=0.000000D+00 E= 4.322719D-01
MO Center= 6.4D-01, -1.2D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.269846 8 C px 55 1.237496 6 C s
85 -1.233800 8 C s 58 -1.219327 6 C pz
122 -1.053250 13 N px 169 -0.893191 16 N pz
167 -0.573722 16 N px 101 -0.458409 9 C px
71 0.420687 7 C px 56 -0.410032 6 C px
Vector 89 Occ=0.000000D+00 E= 4.366160D-01
MO Center= -8.0D-01, -1.4D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.787132 3 C pz 214 1.255532 19 N pz
24 -1.106440 3 C px 23 0.880995 3 C s
8 0.848322 2 C s 38 0.850331 4 C s
212 -0.777178 19 N px 85 -0.680602 8 C s
55 -0.677157 6 C s 39 0.628686 4 C px
Vector 90 Occ=0.000000D+00 E= 4.595340D-01
MO Center= 5.0D-01, 1.6D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.855135 9 C py 98 -0.428877 9 C py
21 0.384247 3 C py 68 -0.343617 7 C py
10 -0.309980 2 C py 110 0.308120 10 H s
36 0.301943 4 C py 6 0.298373 2 C py
40 -0.297609 4 C py 25 -0.286581 3 C py
Vector 91 Occ=0.000000D+00 E= 4.728114D-01
MO Center= 3.5D-01, -6.8D-02, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.085799 2 C s 38 1.086162 4 C s
11 -0.975149 2 C pz 55 -0.958268 6 C s
85 -0.958756 8 C s 39 0.820852 4 C px
70 0.795021 7 C s 86 0.773535 8 C px
26 0.762689 3 C pz 58 -0.661278 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.858373D-01
MO Center= -1.2D-01, -1.4D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.595194 2 C py 40 -0.594505 4 C py
6 -0.531767 2 C py 36 0.528643 4 C py
53 0.373246 6 C py 83 -0.370911 8 C py
168 -0.367344 16 N py 123 0.353075 13 N py
88 -0.334566 8 C pz 58 0.317078 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.055816D-01
MO Center= 1.8D-01, -1.5D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.566421 6 C px 88 1.377267 8 C pz
9 -1.039679 2 C px 71 0.985240 7 C px
41 -0.969846 4 C pz 101 -0.858280 9 C px
24 -0.781310 3 C px 86 0.771424 8 C px
8 0.667176 2 C s 38 -0.665677 4 C s
Vector 94 Occ=0.000000D+00 E= 5.318831D-01
MO Center= -6.1D-02, -7.1D-02, 9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.009268 3 C s 55 0.759645 6 C s
85 0.760345 8 C s 70 -0.733244 7 C s
8 -0.534313 2 C s 38 -0.534487 4 C s
82 -0.482115 8 C px 54 0.440993 6 C pz
22 -0.430095 3 C pz 102 -0.421203 9 C py
Vector 95 Occ=0.000000D+00 E= 5.356746D-01
MO Center= -3.6D-01, 1.8D-01, 5.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.503600 7 C px 88 1.181872 8 C pz
56 1.095347 6 C px 73 0.931592 7 C pz
24 -0.890584 3 C px 101 -0.759759 9 C px
9 -0.566762 2 C px 26 -0.551002 3 C pz
41 -0.547768 4 C pz 85 -0.492068 8 C s
Vector 96 Occ=0.000000D+00 E= 5.384059D-01
MO Center= -1.7D-01, 1.7D-01, 2.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.687002 9 C py 25 0.512324 3 C py
57 -0.495595 6 C py 23 0.488454 3 C s
87 -0.490455 8 C py 21 -0.462307 3 C py
213 0.407260 19 N py 209 -0.388184 19 N py
70 -0.374458 7 C s 55 0.352818 6 C s
Vector 97 Occ=0.000000D+00 E= 5.555492D-01
MO Center= 8.1D-02, 1.2D-03, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.673904 6 C s 85 0.673846 8 C s
10 0.660708 2 C py 40 -0.648144 4 C py
87 -0.626074 8 C py 57 0.612457 6 C py
71 -0.438234 7 C px 24 -0.402598 3 C px
36 0.398763 4 C py 53 -0.391395 6 C py
Vector 98 Occ=0.000000D+00 E= 5.704544D-01
MO Center= 1.8D-01, 7.4D-02, -2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.970241 16 N py 25 0.949782 3 C py
123 -0.934118 13 N py 10 -0.742197 2 C py
40 -0.731004 4 C py 124 -0.684075 13 N pz
70 0.639077 7 C s 167 0.594939 16 N px
151 -0.579615 15 O s 196 -0.579651 18 O s
Vector 99 Occ=0.000000D+00 E= 6.078443D-01
MO Center= 1.8D-01, 5.5D-02, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.628200 3 C s 41 -1.247826 4 C pz
70 -1.204909 7 C s 9 1.133994 2 C px
56 1.096898 6 C px 122 -0.937506 13 N px
169 0.933246 16 N pz 88 -0.847221 8 C pz
85 -0.711988 8 C s 214 0.691528 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.090429D-01
MO Center= 8.0D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.599787 7 C px 56 1.673377 6 C px
101 -1.663193 9 C px 73 1.613620 7 C pz
88 1.606819 8 C pz 55 1.204644 6 C s
85 -1.178833 8 C s 103 -1.037756 9 C pz
9 -0.956813 2 C px 24 -0.912324 3 C px
Vector 101 Occ=0.000000D+00 E= 6.266037D-01
MO Center= 5.1D-01, 8.3D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.013319 13 N px 24 0.936154 3 C px
71 0.917376 7 C px 58 -0.852815 6 C pz
167 -0.826317 16 N px 9 0.754144 2 C px
86 -0.744061 8 C px 169 -0.706252 16 N pz
55 0.684691 6 C s 85 -0.684363 8 C s
Vector 102 Occ=0.000000D+00 E= 6.314807D-01
MO Center= -4.9D-01, 2.4D-01, 8.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.107785 8 C pz 56 1.089093 6 C px
70 -0.986477 7 C s 11 -0.868573 2 C pz
41 -0.755935 4 C pz 214 0.746795 19 N pz
102 -0.674577 9 C py 168 0.676569 16 N py
123 0.653801 13 N py 8 0.631712 2 C s
Vector 103 Occ=0.000000D+00 E= 6.351784D-01
MO Center= -2.4D-01, -2.2D-01, 3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.998427 7 C s 211 0.745458 19 N s
103 -0.654292 9 C pz 73 -0.562935 7 C pz
214 0.558826 19 N pz 102 0.498536 9 C py
23 -0.489402 3 C s 101 0.429432 9 C px
66 -0.371892 7 C s 19 0.367785 3 C s
Vector 104 Occ=0.000000D+00 E= 6.517536D-01
MO Center= 7.6D-01, -4.4D-02, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.592669 7 C pz 103 1.264158 9 C pz
71 -0.991363 7 C px 101 -0.783157 9 C px
55 -0.756330 6 C s 85 -0.755963 8 C s
56 -0.709407 6 C px 88 0.706677 8 C pz
66 0.533964 7 C s 211 0.530096 19 N s
Vector 105 Occ=0.000000D+00 E= 6.854335D-01
MO Center= -3.0D-01, -5.7D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.785598 2 C s 38 -1.785313 4 C s
24 -1.760930 3 C px 212 1.616444 19 N px
58 1.330491 6 C pz 39 -1.304140 4 C px
124 1.283324 13 N pz 168 -1.168761 16 N py
88 -1.113088 8 C pz 123 1.115616 13 N py
Vector 106 Occ=0.000000D+00 E= 6.919026D-01
MO Center= -2.3D-01, 3.0D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.796043 7 C s 88 2.543710 8 C pz
56 -2.509846 6 C px 124 -1.579555 13 N pz
8 -1.542998 2 C s 38 -1.542135 4 C s
211 1.425854 19 N s 23 -1.337701 3 C s
41 1.314821 4 C pz 167 1.254871 16 N px
Vector 107 Occ=0.000000D+00 E= 6.989721D-01
MO Center= -5.2D-01, 6.2D-02, 8.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.160653 3 C px 212 -1.725008 19 N px
26 1.338778 3 C pz 9 1.166895 2 C px
214 -1.067126 19 N pz 8 -1.007524 2 C s
38 1.011106 4 C s 41 0.978735 4 C pz
168 -0.950467 16 N py 123 0.935960 13 N py
Vector 108 Occ=0.000000D+00 E= 7.032134D-01
MO Center= -1.2D-01, -5.3D-02, 1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.337684 3 C py 23 1.323602 3 C s
72 1.317598 7 C py 57 -0.930126 6 C py
40 0.916243 4 C py 87 -0.882449 8 C py
10 0.873624 2 C py 102 -0.734635 9 C py
9 0.706544 2 C px 41 -0.667691 4 C pz
Vector 109 Occ=0.000000D+00 E= 7.141034D-01
MO Center= -1.3D-01, -7.9D-02, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 -0.772072 8 C py 213 -0.772311 19 N py
57 -0.765100 6 C py 72 0.764387 7 C py
25 0.708948 3 C py 102 -0.709959 9 C py
111 -0.567815 10 H s 123 0.527139 13 N py
168 0.500739 16 N py 209 0.428344 19 N py
Vector 110 Occ=0.000000D+00 E= 7.194418D-01
MO Center= -6.6D-01, 2.0D-02, 1.1D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.497017 3 C s 39 -2.827063 4 C px
11 2.267077 2 C pz 86 -2.016335 8 C px
73 -1.882402 7 C pz 85 1.854821 8 C s
55 1.838365 6 C s 70 -1.798145 7 C s
9 1.780416 2 C px 26 -1.658875 3 C pz
Vector 111 Occ=0.000000D+00 E= 7.197079D-01
MO Center= 2.2D-01, 1.5D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.689199 8 C pz 24 -1.508276 3 C px
56 1.478286 6 C px 41 -1.124145 4 C pz
124 -0.962445 13 N pz 11 0.947717 2 C pz
55 -0.931833 6 C s 26 -0.916124 3 C pz
85 0.904446 8 C s 58 -0.838318 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.328244D-01
MO Center= 4.7D-01, 3.0D-02, -7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.386303 6 C s 85 -2.383598 8 C s
71 1.776949 7 C px 8 -1.556512 2 C s
38 1.554840 4 C s 88 1.280678 8 C pz
24 1.219085 3 C px 73 1.099370 7 C pz
58 -1.033330 6 C pz 121 1.001731 13 N s
Vector 113 Occ=0.000000D+00 E= 7.578866D-01
MO Center= -5.5D-01, 8.2D-02, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.679509 2 C px 55 1.647638 6 C s
85 -1.547793 8 C s 212 1.374998 19 N px
39 1.278540 4 C px 166 -1.259254 16 N s
2 -1.236598 1 H s 41 1.231482 4 C pz
121 1.227653 13 N s 49 1.187811 5 H s
Vector 114 Occ=0.000000D+00 E= 7.586344D-01
MO Center= 8.7D-01, -5.1D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.565857 8 C s 55 1.463167 6 C s
11 1.237605 2 C pz 39 -1.128715 4 C px
26 -1.078839 3 C pz 211 0.909710 19 N s
102 -0.838425 9 C py 70 -0.791856 7 C s
111 -0.781040 10 H s 49 -0.772702 5 H s
Vector 115 Occ=0.000000D+00 E= 7.845675D-01
MO Center= 7.2D-02, 1.9D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.254429 2 C pz 55 2.192325 6 C s
85 2.195800 8 C s 39 -2.139639 4 C px
26 -1.794825 3 C pz 211 1.426480 19 N s
2 -1.248741 1 H s 49 -1.249639 5 H s
8 -1.171831 2 C s 38 -1.172604 4 C s
Vector 116 Occ=0.000000D+00 E= 7.956785D-01
MO Center= 6.1D-01, 1.2D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.767167 3 C px 121 -0.697027 13 N s
166 0.698871 16 N s 55 0.613486 6 C s
85 -0.608983 8 C s 11 -0.577052 2 C pz
183 0.574676 17 O py 153 0.556256 15 O py
198 -0.555010 18 O py 138 -0.541515 14 O py
Vector 117 Occ=0.000000D+00 E= 8.091639D-01
MO Center= 2.6D-01, -1.1D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.744646 3 C s 39 -1.688784 4 C px
86 -1.695903 8 C px 73 -1.649679 7 C pz
11 1.344579 2 C pz 58 1.304409 6 C pz
56 1.255257 6 C px 70 -1.261219 7 C s
26 -1.180506 3 C pz 211 1.090800 19 N s
Vector 118 Occ=0.000000D+00 E= 8.211030D-01
MO Center= 1.3D-01, 2.6D-02, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.756899 3 C s 70 -1.748189 7 C s
56 1.167241 6 C px 88 -1.134770 8 C pz
9 0.964221 2 C px 111 0.918856 10 H s
41 -0.833254 4 C pz 211 0.665077 19 N s
73 -0.655820 7 C pz 110 -0.554099 10 H s
Vector 119 Occ=0.000000D+00 E= 8.455136D-01
MO Center= 6.3D-01, 1.2D-01, -1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.050574 3 C px 55 1.867878 6 C s
85 -1.867372 8 C s 41 1.637929 4 C pz
9 1.564879 2 C px 8 -1.341129 2 C s
38 1.336737 4 C s 26 1.269844 3 C pz
124 -1.024272 13 N pz 167 -0.946899 16 N px
Vector 120 Occ=0.000000D+00 E= 8.569623D-01
MO Center= 1.4D-01, -6.1D-02, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.775955 7 C s 100 -1.536549 9 C s
23 -1.298077 3 C s 88 1.006848 8 C pz
8 -0.898753 2 C s 38 -0.901783 4 C s
58 0.848169 6 C pz 56 -0.725514 6 C px
41 0.703437 4 C pz 66 -0.646612 7 C s
Vector 121 Occ=0.000000D+00 E= 8.631174D-01
MO Center= -1.1D+00, 4.0D-02, 1.8D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.674971 20 O py 243 -0.674887 21 O py
224 -0.553006 20 O py 239 0.553031 21 O py
88 -0.532098 8 C pz 56 -0.446143 6 C px
123 0.427937 13 N py 168 -0.427876 16 N py
41 0.379329 4 C pz 85 -0.377913 8 C s
Vector 122 Occ=0.000000D+00 E= 8.737472D-01
MO Center= 5.4D-01, -1.4D-01, -9.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.083913 3 C s 70 1.052086 7 C s
124 -1.056632 13 N pz 100 -1.027174 9 C s
168 -0.939482 16 N py 181 0.907384 17 O s
136 0.896988 14 O s 123 -0.888153 13 N py
167 0.870325 16 N px 196 -0.845331 18 O s
Vector 123 Occ=0.000000D+00 E= 8.779307D-01
MO Center= 3.7D-01, 9.1D-02, -5.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.159830 4 C s 8 1.149791 2 C s
4 -0.607940 2 C s 34 0.604867 4 C s
136 0.578368 14 O s 113 0.565117 11 H s
115 -0.565952 12 H s 181 -0.565234 17 O s
56 -0.510866 6 C px 101 0.474371 9 C px
Vector 124 Occ=0.000000D+00 E= 8.840439D-01
MO Center= 2.2D-02, -2.6D-02, -3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.385367 8 C pz 56 1.953216 6 C px
71 1.804407 7 C px 8 -1.427409 2 C s
38 1.424748 4 C s 58 -1.376020 6 C pz
11 1.192443 2 C pz 73 1.111421 7 C pz
39 0.924026 4 C px 124 -0.912984 13 N pz
Vector 125 Occ=0.000000D+00 E= 8.924436D-01
MO Center= 8.6D-01, -9.5D-02, -1.4D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.203788 3 C s 100 1.061047 9 C s
70 0.976624 7 C s 9 0.898706 2 C px
113 -0.819543 11 H s 115 -0.821521 12 H s
41 -0.781370 4 C pz 136 0.662616 14 O s
181 0.662251 17 O s 103 -0.642906 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.124302D-01
MO Center= -9.4D-01, 1.8D-01, 1.4D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.668674 19 N s 23 1.427646 3 C s
41 -1.081014 4 C pz 85 -1.044189 8 C s
55 -0.937448 6 C s 241 -0.879824 21 O s
226 -0.834838 20 O s 73 0.801650 7 C pz
9 0.761123 2 C px 227 0.638213 20 O px
Vector 127 Occ=0.000000D+00 E= 9.132538D-01
MO Center= -1.2D-01, 1.5D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.953794 7 C px 88 2.716881 8 C pz
56 2.078185 6 C px 58 -1.857167 6 C pz
73 1.778455 7 C pz 11 1.653630 2 C pz
41 -1.588121 4 C pz 24 -1.248138 3 C px
9 -1.060304 2 C px 55 1.062229 6 C s
Vector 128 Occ=0.000000D+00 E= 9.212007D-01
MO Center= -1.6D+00, -2.1D-02, 2.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.140155 19 N py 243 -0.931453 21 O py
228 -0.916572 20 O py 55 0.728800 6 C s
85 0.731699 8 C s 11 0.631750 2 C pz
239 0.532285 21 O py 224 0.527813 20 O py
39 -0.502681 4 C px 25 -0.463622 3 C py
Vector 129 Occ=0.000000D+00 E= 9.604044D-01
MO Center= 3.4D-01, 2.8D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.354857 9 C s 11 -1.041256 2 C pz
39 0.995363 4 C px 124 0.756068 13 N pz
55 -0.752154 6 C s 85 -0.752926 8 C s
121 -0.748942 13 N s 166 -0.749710 16 N s
214 0.749338 19 N pz 151 0.677181 15 O s
Vector 130 Occ=0.000000D+00 E= 9.788421D-01
MO Center= -4.1D-01, 1.6D-01, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.835911 7 C s 100 -1.550723 9 C s
86 1.532450 8 C px 39 1.504783 4 C px
26 1.399609 3 C pz 73 1.314906 7 C pz
11 -1.259240 2 C pz 55 -1.195642 6 C s
85 -1.198721 8 C s 58 -1.181379 6 C pz
Vector 131 Occ=0.000000D+00 E= 9.923166D-01
MO Center= 3.4D-01, 1.9D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.113105 9 C s 122 1.023768 13 N px
169 -0.784446 16 N pz 214 -0.748535 19 N pz
167 -0.743856 16 N px 96 -0.729171 9 C s
226 0.727515 20 O s 241 0.726699 21 O s
113 -0.646101 11 H s 115 -0.646693 12 H s
Vector 132 Occ=0.000000D+00 E= 9.971580D-01
MO Center= 8.3D-02, -2.5D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.273118 7 C px 55 1.184984 6 C s
85 -1.189791 8 C s 88 1.092707 8 C pz
8 1.084230 2 C s 38 -1.082126 4 C s
58 -0.981777 6 C pz 11 0.947423 2 C pz
39 0.866059 4 C px 73 0.789054 7 C pz
Vector 133 Occ=0.000000D+00 E= 9.993853D-01
MO Center= 1.7D-01, 3.8D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.953311 6 C s 85 -2.948737 8 C s
71 1.712109 7 C px 24 1.275314 3 C px
11 -1.233516 2 C pz 41 1.086279 4 C pz
73 1.058533 7 C pz 2 0.844049 1 H s
39 -0.844255 4 C px 49 -0.846683 5 H s
Vector 134 Occ=0.000000D+00 E= 1.018098D+00
MO Center= 3.8D-01, -2.1D-02, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.187567 8 C pz 56 1.858028 6 C px
8 -1.296296 2 C s 38 1.300131 4 C s
58 -1.176070 6 C pz 121 1.179601 13 N s
166 -1.172794 16 N s 9 -1.062814 2 C px
41 -1.059909 4 C pz 151 -1.032654 15 O s
Vector 135 Occ=0.000000D+00 E= 1.025697D+00
MO Center= 6.3D-01, -2.1D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.661401 7 C s 88 1.353678 8 C pz
56 -1.232199 6 C px 169 -0.931113 16 N pz
124 -0.921011 13 N pz 8 -0.812595 2 C s
38 -0.810270 4 C s 100 0.801386 9 C s
166 -0.803903 16 N s 121 -0.791269 13 N s
Vector 136 Occ=0.000000D+00 E= 1.037654D+00
MO Center= 5.3D-01, -9.0D-02, -8.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -2.497285 9 C s 23 2.430588 3 C s
73 -2.229229 7 C pz 86 -1.697795 8 C px
56 1.464811 6 C px 71 1.430747 7 C px
9 1.298318 2 C px 39 -1.219751 4 C px
58 1.136542 6 C pz 102 -1.001207 9 C py
Vector 137 Occ=0.000000D+00 E= 1.042308D+00
MO Center= 7.8D-02, 9.4D-02, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.647806 7 C px 88 2.585911 8 C pz
56 2.190091 6 C px 8 -2.089393 2 C s
38 2.087289 4 C s 73 1.659198 7 C pz
58 -1.344523 6 C pz 121 -1.060170 13 N s
166 1.054160 16 N s 169 0.877364 16 N pz
Vector 138 Occ=0.000000D+00 E= 1.062234D+00
MO Center= 5.4D-01, -2.5D-01, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.429661 13 N s 166 -1.431531 16 N s
8 1.326392 2 C s 38 -1.329109 4 C s
167 1.056762 16 N px 71 1.040336 7 C px
136 -1.011860 14 O s 181 1.014607 17 O s
55 0.950197 6 C s 85 -0.949908 8 C s
Vector 139 Occ=0.000000D+00 E= 1.090559D+00
MO Center= 1.7D-01, -2.1D-02, -5.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.348277 7 C s 38 -3.257287 4 C s
8 -2.890062 2 C s 88 2.805823 8 C pz
56 -2.630380 6 C px 23 1.723718 3 C s
58 1.404862 6 C pz 196 -1.315641 18 O s
100 -1.090685 9 C s 169 -1.060941 16 N pz
Vector 140 Occ=0.000000D+00 E= 1.090779D+00
MO Center= 2.1D-02, -6.5D-02, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.495052 2 C s 70 -1.398603 7 C s
121 -1.264558 13 N s 88 -1.076762 8 C pz
151 0.993976 15 O s 166 0.997782 16 N s
41 -0.868022 4 C pz 86 0.837831 8 C px
56 0.795307 6 C px 71 -0.733766 7 C px
Vector 141 Occ=0.000000D+00 E= 1.096806D+00
MO Center= 7.9D-02, 6.7D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.755860 13 N s 166 2.750053 16 N s
86 -2.322593 8 C px 58 2.069717 6 C pz
122 -1.644022 13 N px 55 -1.304334 6 C s
85 -1.306946 8 C s 169 1.291315 16 N pz
73 -1.217953 7 C pz 214 -1.148282 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.153598D+00
MO Center= -4.6D-01, 1.0D-01, 7.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.127634 8 C pz 56 -4.959436 6 C px
41 4.674764 4 C pz 24 4.255430 3 C px
9 4.012802 2 C px 71 -3.648667 7 C px
26 2.630897 3 C pz 11 -2.424046 2 C pz
73 -2.259599 7 C pz 121 1.662851 13 N s
Vector 143 Occ=0.000000D+00 E= 1.161963D+00
MO Center= -2.4D-01, -7.8D-02, 3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.387767 3 C s 85 -1.817969 8 C s
55 -1.796779 6 C s 214 1.774747 19 N pz
121 1.647474 13 N s 166 1.628482 16 N s
9 1.378596 2 C px 73 1.361121 7 C pz
88 -1.326512 8 C pz 41 -1.289385 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.172958D+00
MO Center= 3.3D-01, -1.1D-01, -5.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.113210 7 C px 88 -3.109438 8 C pz
58 2.834528 6 C pz 121 -2.651584 13 N s
166 2.661135 16 N s 55 -2.563454 6 C s
85 2.559221 8 C s 56 -2.052865 6 C px
9 1.952580 2 C px 73 -1.921678 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184128D+00
MO Center= -1.1D+00, -1.1D-03, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.308085 3 C s 55 -0.861588 6 C s
85 -0.838847 8 C s 219 -0.741461 19 N dyz
73 0.713529 7 C pz 211 -0.713753 19 N s
214 0.699605 19 N pz 9 0.669426 2 C px
70 0.650043 7 C s 31 0.634851 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.220632D+00
MO Center= 1.5D-01, 6.7D-02, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.874179 3 C s 121 -2.113382 13 N s
166 -2.105919 16 N s 38 -1.873667 4 C s
8 -1.852216 2 C s 136 1.820703 14 O s
181 1.821249 17 O s 70 1.725185 7 C s
73 1.717050 7 C pz 151 1.549845 15 O s
Vector 147 Occ=0.000000D+00 E= 1.250735D+00
MO Center= -4.9D-01, 4.2D-02, 7.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.727870 3 C px 8 -4.270454 2 C s
38 4.269550 4 C s 26 2.922349 3 C pz
41 1.730768 4 C pz 9 1.581934 2 C px
212 -1.524096 19 N px 214 -0.945994 19 N pz
136 0.867127 14 O s 181 -0.864585 17 O s
Vector 148 Occ=0.000000D+00 E= 1.278014D+00
MO Center= 7.2D-02, -2.1D-02, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.849452 6 C s 85 -2.848028 8 C s
39 -2.513916 4 C px 86 2.245138 8 C px
8 2.174754 2 C s 38 -2.168715 4 C s
166 2.035015 16 N s 11 -2.014660 2 C pz
121 -2.022966 13 N s 56 2.010866 6 C px
Vector 149 Occ=0.000000D+00 E= 1.287058D+00
MO Center= -1.3D+00, 1.9D-03, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.259928 2 C s 38 -1.259212 4 C s
24 -0.973258 3 C px 86 0.969642 8 C px
216 -0.774050 19 N dxy 58 0.766004 6 C pz
121 -0.674827 13 N s 166 0.670904 16 N s
9 -0.657893 2 C px 56 0.650780 6 C px
Vector 150 Occ=0.000000D+00 E= 1.295787D+00
MO Center= 2.9D-01, 3.2D-02, -4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.284393 9 C s 73 2.248053 7 C pz
211 -2.087156 19 N s 23 2.007291 3 C s
26 1.518485 3 C pz 71 -1.388000 7 C px
151 1.286347 15 O s 196 1.281347 18 O s
214 1.015270 19 N pz 121 -0.994320 13 N s
Vector 151 Occ=0.000000D+00 E= 1.319798D+00
MO Center= 2.3D-01, 6.4D-02, -3.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.839395 19 N s 26 -2.379027 3 C pz
24 1.464693 3 C px 39 -1.354767 4 C px
11 1.164373 2 C pz 88 -0.768862 8 C pz
9 0.704938 2 C px 56 0.667557 6 C px
136 0.620361 14 O s 181 0.621710 17 O s
Vector 152 Occ=0.000000D+00 E= 1.331103D+00
MO Center= 5.8D-01, -6.9D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.129937 7 C s 55 -1.618453 6 C s
166 1.540700 16 N s 85 -1.464642 8 C s
121 1.412452 13 N s 136 -1.417223 14 O s
181 -1.391202 17 O s 100 1.289434 9 C s
88 1.076002 8 C pz 58 0.864579 6 C pz
Vector 153 Occ=0.000000D+00 E= 1.331712D+00
MO Center= 4.1D-01, 8.2D-02, -5.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.634058 2 C s 38 -2.619494 4 C s
24 -1.561085 3 C px 85 -1.370167 8 C s
56 -1.266135 6 C px 121 1.254878 13 N s
55 1.194444 6 C s 88 -1.105391 8 C pz
166 -1.085453 16 N s 196 0.964867 18 O s
Vector 154 Occ=0.000000D+00 E= 1.341762D+00
MO Center= -6.7D-01, 6.5D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -0.961975 4 C s 8 0.953819 2 C s
58 0.705780 6 C pz 86 0.589476 8 C px
28 -0.581039 3 C dxy 43 0.579165 4 C dxy
13 0.563282 2 C dxy 24 -0.480257 3 C px
216 0.407656 19 N dxy 88 -0.390558 8 C pz
Vector 155 Occ=0.000000D+00 E= 1.379178D+00
MO Center= -1.7D-01, 5.4D-02, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.185528 7 C s 26 -4.033036 3 C pz
211 3.730317 19 N s 56 -2.825619 6 C px
24 2.497560 3 C px 73 2.376039 7 C pz
88 2.146723 8 C pz 86 2.066560 8 C px
8 -1.944939 2 C s 38 -1.945273 4 C s
Vector 156 Occ=0.000000D+00 E= 1.388359D+00
MO Center= 1.3D-01, 4.8D-03, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.713179 2 C s 38 -3.711740 4 C s
24 -2.978553 3 C px 136 2.018690 14 O s
181 -2.017688 17 O s 26 -1.842147 3 C pz
9 -1.696658 2 C px 121 -1.546776 13 N s
166 1.545091 16 N s 41 -1.397676 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.438745D+00
MO Center= 4.6D-01, -1.4D-01, -7.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.758141 8 C px 58 3.174454 6 C pz
151 -2.540726 15 O s 196 2.541342 18 O s
56 2.083553 6 C px 8 2.060731 2 C s
38 -2.063725 4 C s 122 2.060525 13 N px
169 1.944702 16 N pz 39 -1.821706 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454746D+00
MO Center= -6.6D-01, -2.2D-04, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.342446 3 C s 211 -3.187461 19 N s
226 2.889854 20 O s 241 2.888289 21 O s
100 -2.161492 9 C s 9 1.797352 2 C px
41 -1.688967 4 C pz 8 -1.557596 2 C s
38 -1.548965 4 C s 73 -1.335716 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.490640D+00
MO Center= 2.7D-01, 3.1D-02, -4.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.127886 8 C pz 124 -2.739281 13 N pz
136 2.742118 14 O s 181 -2.736604 17 O s
58 -2.650720 6 C pz 8 -2.629865 2 C s
38 2.629415 4 C s 167 -2.381957 16 N px
151 -2.192618 15 O s 196 2.195060 18 O s
Vector 160 Occ=0.000000D+00 E= 1.506280D+00
MO Center= 6.2D-01, 3.3D-02, -9.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.314763 9 C s 70 -3.398513 7 C s
73 3.055898 7 C pz 136 -2.739202 14 O s
181 -2.740698 17 O s 58 -2.513854 6 C pz
167 -1.938961 16 N px 71 -1.894666 7 C px
86 1.871898 8 C px 88 -1.853673 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.545858D+00
MO Center= 5.8D-01, -1.2D-01, -9.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.564778 7 C s 56 -3.428177 6 C px
88 2.826719 8 C pz 73 2.654296 7 C pz
151 -2.358213 15 O s 196 -2.355894 18 O s
55 -2.102664 6 C s 85 -2.102670 8 C s
86 2.012954 8 C px 100 1.862666 9 C s
Vector 162 Occ=0.000000D+00 E= 1.568124D+00
MO Center= -1.7D-01, -7.1D-02, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.496309 3 C s 100 2.012521 9 C s
211 -1.960653 19 N s 8 -1.452132 2 C s
38 -1.454089 4 C s 226 1.309292 20 O s
241 1.311203 21 O s 73 1.291936 7 C pz
26 -0.795734 3 C pz 71 -0.781147 7 C px
Vector 163 Occ=0.000000D+00 E= 1.595985D+00
MO Center= -1.1D+00, 5.0D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.971754 3 C px 212 -5.144678 19 N px
8 -5.004979 2 C s 38 4.980984 4 C s
226 4.682137 20 O s 241 -4.678735 21 O s
26 3.688562 3 C pz 214 -3.181674 19 N pz
9 2.269291 2 C px 41 2.174071 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604471D+00
MO Center= -1.1D+00, 5.0D-02, 1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.147786 4 C s 8 1.037906 2 C s
249 -0.798615 21 O dyz 23 -0.756046 3 C s
88 -0.738259 8 C pz 181 -0.705764 17 O s
196 0.703623 18 O s 136 -0.691834 14 O s
231 0.684165 20 O dxy 151 0.674645 15 O s
Vector 165 Occ=0.000000D+00 E= 1.610114D+00
MO Center= 1.0D-01, 6.7D-02, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.106980 2 C s 38 4.101320 4 C s
55 -3.539389 6 C s 85 -3.537593 8 C s
23 -3.310639 3 C s 58 -2.483830 6 C pz
11 -2.323116 2 C pz 39 2.327733 4 C px
86 1.985829 8 C px 151 1.845126 15 O s
Vector 166 Occ=0.000000D+00 E= 1.620200D+00
MO Center= 3.1D-02, -8.5D-03, -5.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.044852 4 C s 24 -1.037079 3 C px
8 1.005473 2 C s 26 -0.654295 3 C pz
212 0.567878 19 N px 71 -0.545671 7 C px
58 0.417414 6 C pz 44 0.371660 4 C dxz
86 0.361814 8 C px 226 -0.356299 20 O s
Vector 167 Occ=0.000000D+00 E= 1.625870D+00
MO Center= 4.7D-02, 4.2D-02, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.342689 6 C s 85 2.339902 8 C s
211 1.948419 19 N s 8 -1.781089 2 C s
38 -1.774357 4 C s 73 -1.780357 7 C pz
23 1.650024 3 C s 100 -1.440921 9 C s
86 -1.395518 8 C px 39 -1.358296 4 C px
Vector 168 Occ=0.000000D+00 E= 1.651370D+00
MO Center= -3.4D-01, -3.4D-02, 5.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.260129 3 C px 38 1.512168 4 C s
8 -1.502071 2 C s 26 1.399515 3 C pz
41 1.093202 4 C pz 9 0.833681 2 C px
212 -0.826415 19 N px 121 -0.793488 13 N s
11 -0.786472 2 C pz 166 0.787537 16 N s
Vector 169 Occ=0.000000D+00 E= 1.664076D+00
MO Center= 3.8D-01, -5.7D-02, -5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.537637 7 C pz 100 4.093500 9 C s
71 -2.916590 7 C px 55 -2.705927 6 C s
86 2.669519 8 C px 85 -2.643413 8 C s
58 -2.248069 6 C pz 56 -1.572627 6 C px
70 1.420213 7 C s 8 1.293307 2 C s
Vector 170 Occ=0.000000D+00 E= 1.664675D+00
MO Center= 1.8D-01, 5.3D-02, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.546179 6 C px 88 1.504438 8 C pz
71 1.277161 7 C px 136 1.099530 14 O s
73 1.078203 7 C pz 181 -1.048089 17 O s
121 -0.988277 13 N s 169 0.951931 16 N pz
151 -0.916237 15 O s 166 0.886377 16 N s
Vector 171 Occ=0.000000D+00 E= 1.691193D+00
MO Center= 3.1D-01, 3.0D-01, -4.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.463497 6 C s 85 4.461610 8 C s
8 -3.965729 2 C s 38 -3.961740 4 C s
70 -3.703670 7 C s 23 3.260171 3 C s
73 -2.678816 7 C pz 39 -2.562713 4 C px
11 2.418961 2 C pz 86 -2.399137 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705496D+00
MO Center= -1.8D+00, 3.2D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.191526 21 O dyz 231 1.141227 20 O dxy
234 -0.377751 20 O dyz 88 0.330060 8 C pz
56 0.325524 6 C px 38 0.231032 4 C s
8 -0.224584 2 C s 71 0.208013 7 C px
181 -0.204388 17 O s 121 -0.203078 13 N s
Vector 173 Occ=0.000000D+00 E= 1.724016D+00
MO Center= 5.9D-01, -9.0D-02, -9.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.487937 3 C px 41 1.153145 4 C pz
9 0.985051 2 C px 212 -0.947880 19 N px
26 0.924073 3 C pz 226 0.865928 20 O s
241 -0.860661 21 O s 88 -0.767981 8 C pz
11 -0.622972 2 C pz 58 0.603588 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.725799D+00
MO Center= 5.3D-01, -1.7D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.244940 7 C s 56 -1.973352 6 C px
88 1.650022 8 C pz 73 1.587728 7 C pz
211 1.557136 19 N s 85 -1.236554 8 C s
55 -1.225991 6 C s 86 1.100011 8 C px
71 -0.973004 7 C px 23 -0.831222 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738368D+00
MO Center= 3.9D-01, 5.1D-02, -6.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.393628 7 C px 226 -1.097540 20 O s
241 1.099272 21 O s 212 1.090703 19 N px
136 0.931668 14 O s 181 -0.930917 17 O s
24 -0.894086 3 C px 58 -0.886259 6 C pz
151 -0.879985 15 O s 196 0.879702 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769389D+00
MO Center= -5.1D-01, 1.2D-01, 8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.785724 4 C s 8 2.740116 2 C s
24 -1.805839 3 C px 58 1.462048 6 C pz
86 1.446723 8 C px 26 -1.150870 3 C pz
55 1.125528 6 C s 85 -1.111214 8 C s
39 -1.066964 4 C px 9 -0.908101 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771132D+00
MO Center= 7.1D-01, -2.8D-01, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.949010 9 C s 23 2.166032 3 C s
70 -2.033770 7 C s 8 -1.683641 2 C s
73 1.580972 7 C pz 38 -1.567194 4 C s
26 -1.481708 3 C pz 39 -1.370738 4 C px
11 1.133731 2 C pz 24 0.979681 3 C px
Vector 178 Occ=0.000000D+00 E= 1.799540D+00
MO Center= -7.4D-02, 4.5D-02, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.322918 2 C s 38 8.327161 4 C s
55 -8.056075 6 C s 85 -8.055296 8 C s
23 -7.412793 3 C s 26 5.854625 3 C pz
39 5.761655 4 C px 73 5.531130 7 C pz
11 -5.262038 2 C pz 70 4.932334 7 C s
Vector 179 Occ=0.000000D+00 E= 1.806541D+00
MO Center= 1.2D-01, 6.1D-02, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.436645 7 C px 55 1.132286 6 C s
85 -0.944129 8 C s 121 0.920969 13 N s
86 -0.870590 8 C px 166 -0.866353 16 N s
58 -0.860431 6 C pz 73 0.795970 7 C pz
241 -0.598728 21 O s 226 0.592362 20 O s
Vector 180 Occ=0.000000D+00 E= 1.808310D+00
MO Center= -6.7D-01, -5.2D-02, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.952650 4 C s 8 2.918378 2 C s
23 -2.687362 3 C s 85 -2.642436 8 C s
55 -2.568143 6 C s 70 2.310277 7 C s
39 1.916201 4 C px 58 -1.844753 6 C pz
86 1.837363 8 C px 11 -1.738420 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836613D+00
MO Center= 5.8D-01, -1.7D-01, -9.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.665927 7 C px 58 3.513022 6 C pz
88 -3.421173 8 C pz 73 -2.249176 7 C pz
86 2.243849 8 C px 8 2.108424 2 C s
38 -2.085012 4 C s 56 -2.070610 6 C px
121 -2.017862 13 N s 166 2.008507 16 N s
Vector 182 Occ=0.000000D+00 E= 1.839626D+00
MO Center= -1.0D+00, 4.2D-02, 1.7D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.978922 3 C s 211 -2.830995 19 N s
55 2.651453 6 C s 85 2.661691 8 C s
73 -2.509029 7 C pz 38 -2.299155 4 C s
8 -2.278808 2 C s 70 -2.212863 7 C s
86 -2.152094 8 C px 58 2.039998 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843261D+00
MO Center= -3.3D-01, 1.0D-02, 5.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.131735 7 C s 8 1.989747 2 C s
38 1.988230 4 C s 23 -1.757948 3 C s
55 -1.759832 6 C s 85 -1.761251 8 C s
211 -1.672938 19 N s 26 1.464759 3 C pz
39 1.455283 4 C px 86 1.367526 8 C px
Vector 184 Occ=0.000000D+00 E= 1.856026D+00
MO Center= 4.8D-01, 7.2D-02, -7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.993212 7 C pz 86 2.690486 8 C px
70 2.581608 7 C s 121 -2.594345 13 N s
166 -2.586536 16 N s 100 2.063206 9 C s
58 -2.029982 6 C pz 56 -1.968034 6 C px
71 -1.842017 7 C px 55 -1.653874 6 C s
Vector 185 Occ=0.000000D+00 E= 1.857367D+00
MO Center= 5.7D-01, 5.1D-02, -9.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.336076 13 N s 166 -2.346551 16 N s
56 -2.029486 6 C px 88 -1.542526 8 C pz
86 -1.431118 8 C px 71 -1.360850 7 C px
9 1.036556 2 C px 136 -0.860693 14 O s
181 0.863580 17 O s 73 -0.833829 7 C pz
Vector 186 Occ=0.000000D+00 E= 1.900446D+00
MO Center= -1.1D-01, 3.9D-02, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.386697 6 C px 88 1.325704 8 C pz
71 1.170270 7 C px 9 -0.871366 2 C px
73 0.727679 7 C pz 41 -0.709175 4 C pz
169 0.699461 16 N pz 122 0.582091 13 N px
85 -0.521955 8 C s 55 0.516396 6 C s
Vector 187 Occ=0.000000D+00 E= 1.905405D+00
MO Center= 4.1D-01, -9.2D-03, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.168501 7 C s 56 -1.379632 6 C px
211 1.262171 19 N s 88 1.034649 8 C pz
86 0.995283 8 C px 26 -0.914884 3 C pz
41 0.693358 4 C pz 122 0.689448 13 N px
73 0.682071 7 C pz 9 -0.646724 2 C px
Vector 188 Occ=0.000000D+00 E= 1.946003D+00
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.235802 7 C s 73 3.986521 7 C pz
56 -3.528942 6 C px 86 3.263964 8 C px
100 2.587974 9 C s 71 -2.476401 7 C px
88 2.339916 8 C pz 169 -2.222412 16 N pz
23 -2.186661 3 C s 58 -1.862244 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.959117D+00
MO Center= 6.0D-01, -1.3D-01, -9.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.106550 16 N px 8 2.087005 2 C s
38 -2.093837 4 C s 136 -1.918664 14 O s
181 1.920924 17 O s 124 1.829714 13 N pz
58 1.575459 6 C pz 86 1.434235 8 C px
24 -1.316502 3 C px 122 1.216530 13 N px
Vector 190 Occ=0.000000D+00 E= 1.968410D+00
MO Center= -3.9D-01, -1.1D-02, 6.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.187531 7 C s 23 -1.562039 3 C s
214 -1.494120 19 N pz 88 1.414660 8 C pz
167 1.370779 16 N px 136 1.165437 14 O s
8 -1.153372 2 C s 181 1.154537 17 O s
38 -1.142668 4 C s 124 -1.135955 13 N pz
Vector 191 Occ=0.000000D+00 E= 1.983808D+00
MO Center= 1.2D-02, 4.1D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.883385 19 N px 151 1.817263 15 O s
169 -1.821202 16 N pz 196 -1.819896 18 O s
226 1.552364 20 O s 241 -1.552166 21 O s
122 -1.393830 13 N px 124 1.180041 13 N pz
214 -1.166388 19 N pz 55 1.155574 6 C s
Vector 192 Occ=0.000000D+00 E= 1.992237D+00
MO Center= 9.4D-02, -4.0D-02, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.763571 3 C s 124 -2.348091 13 N pz
136 2.153739 14 O s 181 2.152524 17 O s
167 2.110010 16 N px 8 -1.704788 2 C s
38 -1.705969 4 C s 151 -1.646833 15 O s
196 -1.641942 18 O s 168 -1.620261 16 N py
Vector 193 Occ=0.000000D+00 E= 2.023111D+00
MO Center= 2.4D-01, 2.7D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.811368 8 C dxy 63 0.774697 6 C dyz
55 0.768043 6 C s 85 -0.764982 8 C s
212 0.750829 19 N px 226 -0.610422 20 O s
241 0.610961 21 O s 8 0.570830 2 C s
38 -0.572049 4 C s 16 -0.564034 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.034768D+00
MO Center= -9.1D-01, 2.9D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.847272 19 N px 24 4.771700 3 C px
8 -3.854670 2 C s 38 3.848678 4 C s
226 3.713023 20 O s 241 -3.713117 21 O s
214 -2.997376 19 N pz 26 2.952903 3 C pz
9 2.296834 2 C px 41 1.978438 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.054833D+00
MO Center= 2.8D-02, -2.5D-02, -5.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.415996 4 C s 58 -2.419632 6 C pz
8 2.396844 2 C s 55 -2.281791 6 C s
85 -2.276243 8 C s 73 2.187459 7 C pz
100 2.127323 9 C s 86 2.095034 8 C px
23 -1.625418 3 C s 71 -1.348657 7 C px
Vector 196 Occ=0.000000D+00 E= 2.066015D+00
MO Center= -6.3D-01, 1.5D-02, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.868515 3 C dyz 26 0.715702 3 C pz
246 0.696192 21 O dxy 234 -0.599539 20 O dyz
214 0.577771 19 N pz 13 -0.567828 2 C dxy
28 -0.499038 3 C dxy 213 -0.466432 19 N py
70 0.462760 7 C s 46 0.445853 4 C dyz
Vector 197 Occ=0.000000D+00 E= 2.084089D+00
MO Center= 3.3D-01, -1.1D-02, -5.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.509034 2 C s 38 -2.504894 4 C s
71 -1.889263 7 C px 212 1.879195 19 N px
56 -1.771505 6 C px 24 -1.735332 3 C px
88 -1.730183 8 C pz 226 -1.329751 20 O s
241 1.330666 21 O s 73 -1.169713 7 C pz
Vector 198 Occ=0.000000D+00 E= 2.106360D+00
MO Center= 3.0D-01, -1.9D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.429547 7 C pz 70 3.063361 7 C s
100 2.502730 9 C s 86 2.347676 8 C px
55 -2.311220 6 C s 85 -2.308635 8 C s
71 -2.120429 7 C px 121 -2.022878 13 N s
166 -2.024449 16 N s 56 -1.901396 6 C px
Vector 199 Occ=0.000000D+00 E= 2.124403D+00
MO Center= 2.5D-01, -1.6D-02, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.659947 7 C s 100 -0.602077 9 C s
107 -0.531569 9 C dyy 16 -0.515377 2 C dyz
63 -0.515535 6 C dyz 43 0.503413 4 C dxy
90 0.492034 8 C dxy 110 0.490704 10 H s
246 0.483421 21 O dxy 85 -0.471621 8 C s
Vector 200 Occ=0.000000D+00 E= 2.145777D+00
MO Center= 1.6D-01, 6.3D-02, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.772865 7 C px 88 2.228299 8 C pz
55 1.927803 6 C s 85 -1.922141 8 C s
8 -1.863075 2 C s 38 1.858852 4 C s
56 1.785145 6 C px 73 1.708955 7 C pz
58 -1.415020 6 C pz 28 0.824009 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.175581D+00
MO Center= 4.9D-01, -1.3D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.640979 7 C s 55 -2.100808 6 C s
85 -2.102857 8 C s 73 1.924602 7 C pz
56 -1.329762 6 C px 100 1.325278 9 C s
71 -1.190010 7 C px 23 -1.111648 3 C s
88 1.008253 8 C pz 86 0.981589 8 C px
Vector 202 Occ=0.000000D+00 E= 2.230154D+00
MO Center= 8.2D-01, -1.4D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.869324 7 C s 108 -0.828044 9 C dyz
211 -0.829462 19 N s 78 -0.661164 7 C dyz
26 0.557584 3 C pz 100 -0.480048 9 C s
169 -0.466655 16 N pz 105 0.439375 9 C dxy
110 0.425055 10 H s 75 0.421156 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.235629D+00
MO Center= 2.2D-01, 4.7D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.351165 6 C px 121 -2.222613 13 N s
166 2.223471 16 N s 86 1.891525 8 C px
88 1.682639 8 C pz 71 1.568536 7 C px
55 0.986918 6 C s 85 -0.984527 8 C s
73 0.967857 7 C pz 58 0.942611 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.274991D+00
MO Center= 6.7D-01, 4.7D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.595361 7 C px 8 3.478965 2 C s
38 -3.459753 4 C s 88 -3.372981 8 C pz
58 2.780099 6 C pz 56 -2.376549 6 C px
73 -2.221597 7 C pz 55 -2.134458 6 C s
85 2.122592 8 C s 121 -1.748484 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300259D+00
MO Center= -5.0D-01, 1.5D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.355913 2 C s 38 5.368508 4 C s
211 -4.364319 19 N s 26 4.249270 3 C pz
55 -3.248751 6 C s 85 -3.255452 8 C s
39 3.157430 4 C px 11 -3.119383 2 C pz
23 -2.709526 3 C s 24 -2.625279 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327504D+00
MO Center= 5.0D-01, -4.2D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.379016 6 C px 121 -1.231322 13 N s
166 1.227582 16 N s 71 1.141600 7 C px
86 1.141196 8 C px 9 -1.000569 2 C px
88 0.976911 8 C pz 41 -0.898838 4 C pz
24 -0.881228 3 C px 73 0.709185 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.338150D+00
MO Center= 1.1D-02, 7.0D-02, -1.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.805479 3 C pz 70 1.810845 7 C s
211 -1.802615 19 N s 23 -1.443709 3 C s
9 -1.144175 2 C px 24 -1.117525 3 C px
8 1.092457 2 C s 38 1.093735 4 C s
39 1.087889 4 C px 214 0.763864 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.374112D+00
MO Center= -1.2D+00, 1.8D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.143288 7 C s 219 -1.116479 19 N dyz
246 0.799324 21 O dxy 31 -0.752067 3 C dyz
231 -0.743900 20 O dxy 216 0.703490 19 N dxy
56 -0.556809 6 C px 88 0.540426 8 C pz
234 -0.514396 20 O dyz 9 -0.483989 2 C px
Vector 209 Occ=0.000000D+00 E= 2.411190D+00
MO Center= 5.3D-01, 1.9D-02, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.796850 13 N s 166 2.795488 16 N s
70 -2.509181 7 C s 211 -2.281845 19 N s
26 2.081859 3 C pz 86 -2.076694 8 C px
56 1.683869 6 C px 122 -1.584758 13 N px
55 -1.556014 6 C s 85 -1.553214 8 C s
Vector 210 Occ=0.000000D+00 E= 2.416439D+00
MO Center= -2.8D-01, 4.3D-02, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.089636 2 C s 38 -2.084053 4 C s
24 -1.898822 3 C px 121 1.654000 13 N s
166 -1.658413 16 N s 86 -1.366532 8 C px
56 -1.309080 6 C px 122 -1.222166 13 N px
26 -1.175427 3 C pz 169 -1.126493 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.468323D+00
MO Center= -2.6D-01, 2.9D-02, 4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.223235 13 N s 166 -1.223409 16 N s
86 -1.153309 8 C px 58 -1.109540 6 C pz
24 -1.080812 3 C px 41 -0.961780 4 C pz
11 0.789668 2 C pz 9 -0.678148 2 C px
26 -0.671416 3 C pz 93 -0.609836 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.501611D+00
MO Center= 2.3D-01, 2.4D-02, -3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.608046 7 C s 88 1.839981 8 C pz
56 -1.779424 6 C px 38 -1.220997 4 C s
73 1.217019 7 C pz 8 -1.207645 2 C s
85 -0.895502 8 C s 55 -0.881400 6 C s
124 -0.832695 13 N pz 167 0.780303 16 N px
Vector 213 Occ=0.000000D+00 E= 2.511149D+00
MO Center= 7.6D-02, 2.2D-02, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.644053 6 C s 85 -2.643208 8 C s
8 2.441428 2 C s 38 -2.439738 4 C s
56 -1.316262 6 C px 88 -1.321322 8 C pz
121 1.143355 13 N s 166 -1.142532 16 N s
169 -1.108038 16 N pz 11 -1.086598 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523346D+00
MO Center= 5.6D-01, -5.3D-02, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.300536 7 C s 56 -1.838458 6 C px
73 1.554965 7 C pz 55 -1.529036 6 C s
85 -1.527010 8 C s 86 1.430505 8 C px
88 1.351589 8 C pz 71 -0.962839 7 C px
58 -0.677095 6 C pz 26 -0.626831 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.539996D+00
MO Center= 4.1D-01, -2.5D-02, -6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.503526 3 C px 71 -1.352795 7 C px
41 1.252554 4 C pz 88 -1.220855 8 C pz
9 1.177536 2 C px 55 -0.964095 6 C s
85 0.965023 8 C s 58 0.952158 6 C pz
26 0.928146 3 C pz 56 -0.892800 6 C px
Vector 216 Occ=0.000000D+00 E= 2.552954D+00
MO Center= 4.0D-01, 1.6D-02, -6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.885045 3 C px 8 -1.424017 2 C s
38 1.424965 4 C s 9 1.417265 2 C px
41 1.375477 4 C pz 26 1.167548 3 C pz
86 -1.134940 8 C px 56 -1.066547 6 C px
122 -1.042802 13 N px 121 0.978823 13 N s
Vector 217 Occ=0.000000D+00 E= 2.581280D+00
MO Center= -1.3D+00, 2.2D-02, 2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.334087 19 N dxy 246 1.031673 21 O dxy
8 -0.963198 2 C s 234 0.963153 20 O dyz
38 0.943252 4 C s 219 0.825446 19 N dyz
28 -0.617515 3 C dxy 55 -0.579735 6 C s
85 0.578433 8 C s 46 -0.549987 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.594651D+00
MO Center= -6.1D-01, 1.3D-02, 9.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.750380 3 C s 214 2.038271 19 N pz
26 1.388989 3 C pz 41 -1.337745 4 C pz
211 -1.255792 19 N s 212 -1.260395 19 N px
56 1.247583 6 C px 9 1.170706 2 C px
88 -1.053124 8 C pz 100 -1.014388 9 C s
Vector 219 Occ=0.000000D+00 E= 2.621111D+00
MO Center= 8.4D-02, -3.7D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.004889 7 C s 23 3.920996 3 C s
8 -2.937284 2 C s 38 -2.940891 4 C s
56 -2.197723 6 C px 88 2.121070 8 C pz
73 1.920835 7 C pz 26 -1.653792 3 C pz
55 -1.605336 6 C s 85 -1.606719 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688900D+00
MO Center= 3.6D-02, 1.4D-01, -4.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.927211 2 C s 38 -5.926786 4 C s
24 -3.551485 3 C px 55 2.978733 6 C s
85 -2.979498 8 C s 58 2.239826 6 C pz
26 -2.197283 3 C pz 39 -2.092878 4 C px
86 2.073095 8 C px 9 -1.726006 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714926D+00
MO Center= 1.6D-01, 5.2D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.965683 6 C s 85 3.962461 8 C s
70 -3.756126 7 C s 23 3.173972 3 C s
8 -2.789399 2 C s 38 -2.793563 4 C s
121 2.525990 13 N s 166 2.527567 16 N s
73 -2.039463 7 C pz 39 -1.993701 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739522D+00
MO Center= 7.7D-01, -2.9D-01, -1.3D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.452630 13 N s 166 -3.456462 16 N s
151 -2.530969 15 O s 196 2.532186 18 O s
8 -1.908053 2 C s 38 1.896121 4 C s
24 1.320223 3 C px 136 -1.170331 14 O s
181 1.172840 17 O s 199 1.058128 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.754024D+00
MO Center= -2.0D-01, 2.6D-01, 3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.533473 6 C s 85 3.533752 8 C s
211 3.345348 19 N s 8 -2.928201 2 C s
38 -2.928403 4 C s 70 -2.411771 7 C s
23 2.116649 3 C s 121 -2.016750 13 N s
136 2.020404 14 O s 166 -2.008875 16 N s
Vector 224 Occ=0.000000D+00 E= 2.764752D+00
MO Center= 6.5D-01, -2.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.616050 15 O s 196 2.613120 18 O s
8 -1.984647 2 C s 38 -1.982937 4 C s
211 1.750426 19 N s 124 1.531813 13 N pz
168 1.328044 16 N py 123 1.286680 13 N py
136 -1.288285 14 O s 181 -1.289150 17 O s
Vector 225 Occ=0.000000D+00 E= 2.773919D+00
MO Center= -1.5D+00, 9.9D-03, 2.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.466812 19 N px 226 -3.441233 20 O s
241 3.435101 21 O s 214 2.145803 19 N pz
242 1.853316 21 O px 229 1.717461 20 O pz
24 -1.241436 3 C px 232 -1.009715 20 O dxz
245 0.983063 21 O dxx 222 0.899203 20 O s
Vector 226 Occ=0.000000D+00 E= 2.783685D+00
MO Center= 2.4D-01, 1.5D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.340165 2 C s 38 -2.341524 4 C s
136 2.297860 14 O s 181 -2.297891 17 O s
212 1.647087 19 N px 151 -1.591733 15 O s
196 1.593122 18 O s 124 -1.576340 13 N pz
226 -1.451634 20 O s 241 1.451357 21 O s
Vector 227 Occ=0.000000D+00 E= 2.811867D+00
MO Center= -6.4D-01, 1.0D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.725792 3 C s 70 -5.311479 7 C s
55 4.942320 6 C s 85 4.942697 8 C s
211 -4.612935 19 N s 8 -4.221152 2 C s
38 -4.222751 4 C s 73 -2.513630 7 C pz
86 -2.258145 8 C px 39 -2.159133 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874742D+00
MO Center= 2.9D-01, 5.7D-02, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.407407 3 C s 8 -3.833427 2 C s
38 -3.836081 4 C s 55 2.810295 6 C s
85 2.809171 8 C s 39 -2.014965 4 C px
58 1.887721 6 C pz 11 1.814234 2 C pz
86 -1.729657 8 C px 73 -1.431289 7 C pz
Vector 229 Occ=0.000000D+00 E= 2.895233D+00
MO Center= 3.2D-01, -5.2D-02, -5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.457512 4 C s 8 1.437340 2 C s
172 0.890405 16 N dxz 24 -0.883999 3 C px
129 0.824880 13 N dyz 171 0.776837 16 N dxy
212 0.766105 19 N px 88 -0.731240 8 C pz
125 -0.684122 13 N dxx 55 0.660208 6 C s
Vector 230 Occ=0.000000D+00 E= 2.901034D+00
MO Center= -8.9D-01, 1.7D-02, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.192322 6 C s 85 6.195024 8 C s
70 -5.677887 7 C s 8 -5.139648 2 C s
38 -5.133242 4 C s 23 4.389720 3 C s
39 -3.376689 4 C px 73 -3.227355 7 C pz
11 3.111050 2 C pz 26 -2.961825 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.997113D+00
MO Center= -1.9D-01, 6.4D-02, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.711737 2 C s 38 -1.708768 4 C s
71 -1.333064 7 C px 88 -1.297956 8 C pz
58 1.003992 6 C pz 56 -0.950551 6 C px
24 -0.845101 3 C px 73 -0.822974 7 C pz
172 -0.778243 16 N dxz 91 0.714760 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005863D+00
MO Center= -1.9D-01, -3.8D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.354385 7 C s 23 3.198520 3 C s
55 1.627936 6 C s 85 1.627286 8 C s
56 1.387066 6 C px 73 -1.273299 7 C pz
8 -1.197532 2 C s 38 -1.200648 4 C s
211 -1.145486 19 N s 86 -1.135922 8 C px
Vector 233 Occ=0.000000D+00 E= 3.075205D+00
MO Center= -2.2D-01, 8.7D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.321525 3 C px 41 1.297994 4 C pz
88 -1.221666 8 C pz 9 1.215502 2 C px
56 -1.116309 6 C px 71 -1.109586 7 C px
91 1.084460 8 C dxz 44 1.058209 4 C dxz
26 0.818542 3 C pz 73 -0.685667 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.273395D+00
MO Center= -1.3D-01, 1.9D-02, 2.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.916070 2 C s 38 2.916493 4 C s
23 -2.751903 3 C s 55 -2.708064 6 C s
85 -2.708400 8 C s 70 2.074947 7 C s
73 1.673967 7 C pz 39 1.653386 4 C px
86 1.625353 8 C px 11 -1.482660 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.551415D+00
MO Center= -4.9D-01, 1.2D-01, 8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.790998 20 O s 241 2.790251 21 O s
136 2.667522 14 O s 181 2.665253 17 O s
151 1.479429 15 O s 196 1.481465 18 O s
55 -1.400781 6 C s 85 -1.401163 8 C s
211 -1.273273 19 N s 214 -1.255152 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.589250D+00
MO Center= 6.8D-01, -4.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.012539 18 O s 136 2.995832 14 O s
151 3.006314 15 O s 181 -2.996297 17 O s
121 -1.606087 13 N s 166 1.607876 16 N s
122 -1.483876 13 N px 169 -1.242283 16 N pz
58 -1.016934 6 C pz 86 -0.994320 8 C px
Vector 237 Occ=0.000000D+00 E= 3.635108D+00
MO Center= -2.6D-01, 2.8D-02, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.944004 20 O s 241 2.947989 21 O s
136 -2.321908 14 O s 181 -2.314559 17 O s
151 -2.054406 15 O s 196 -2.052942 18 O s
211 -1.990331 19 N s 121 1.854208 13 N s
166 1.851772 16 N s 214 -1.086088 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.722750D+00
MO Center= 6.3D-01, -1.8D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.329600 17 O s 136 4.245484 14 O s
196 4.239531 18 O s 151 -4.167688 15 O s
124 -2.403694 13 N pz 167 -2.009932 16 N px
168 1.772257 16 N py 123 -1.648930 13 N py
169 1.300916 16 N pz 182 -1.183969 17 O px
Vector 239 Occ=0.000000D+00 E= 3.723763D+00
MO Center= -3.7D-01, -1.1D-02, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.890621 19 N s 241 -2.428654 21 O s
226 -2.386772 20 O s 121 1.767971 13 N s
166 1.774233 16 N s 58 1.501058 6 C pz
8 -1.308946 2 C s 86 -1.305792 8 C px
38 -1.298977 4 C s 11 1.122204 2 C pz
Vector 240 Occ=0.000000D+00 E= 3.739042D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.334960 15 O s 196 4.298593 18 O s
136 -3.867562 14 O s 181 -3.836423 17 O s
124 2.305929 13 N pz 167 -1.740790 16 N px
168 1.675851 16 N py 123 1.621186 13 N py
169 1.464892 16 N pz 73 -1.196981 7 C pz
Vector 241 Occ=0.000000D+00 E= 3.801122D+00
MO Center= 3.4D-02, 7.1D-03, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.492123 20 O s 241 -3.491023 21 O s
121 2.970647 13 N s 166 -2.969366 16 N s
212 -2.523777 19 N px 86 -2.351076 8 C px
24 1.926488 3 C px 56 -1.896846 6 C px
8 -1.709665 2 C s 38 1.708845 4 C s
Vector 242 Occ=0.000000D+00 E= 3.849386D+00
MO Center= -8.0D-01, 3.0D-03, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.845167 19 N s 26 -3.007352 3 C pz
121 -1.979006 13 N s 166 -1.978179 16 N s
86 1.957469 8 C px 214 -1.954319 19 N pz
24 1.859921 3 C px 70 1.775307 7 C s
73 1.661231 7 C pz 56 -1.627104 6 C px
Vector 243 Occ=0.000000D+00 E= 3.882208D+00
MO Center= -1.3D+00, 3.6D-02, 2.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.799746 20 O s 241 -6.799271 21 O s
212 -5.005097 19 N px 24 3.793545 3 C px
214 -3.097751 19 N pz 26 2.345803 3 C pz
242 -2.259274 21 O px 229 -2.135952 20 O pz
41 2.074398 4 C pz 9 1.848800 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958948D+00
MO Center= -4.3D-02, 2.2D-02, 7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358647 7 C s 4 1.310288 2 C s
34 1.310535 4 C s 51 1.140865 6 C s
81 1.140563 8 C s 19 1.125874 3 C s
77 -0.841450 7 C dyy 74 -0.805950 7 C dxx
79 -0.798751 7 C dzz 15 -0.780090 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.009643D+00
MO Center= -2.1D-01, 1.8D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.752768 2 C s 34 -1.749166 4 C s
12 -1.156097 2 C dxx 47 1.120341 4 C dzz
51 -1.116162 6 C s 81 1.114977 8 C s
42 1.101674 4 C dxx 15 -1.082768 2 C dyy
45 1.080783 4 C dyy 86 -1.077209 8 C px
Vector 246 Occ=0.000000D+00 E= 4.017226D+00
MO Center= 1.4D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.817770 7 C s 19 -1.399682 3 C s
74 -1.137986 7 C dxx 79 -1.134960 7 C dzz
77 -1.093664 7 C dyy 151 -1.024759 15 O s
196 -1.027603 18 O s 34 -0.982835 4 C s
4 -0.976802 2 C s 8 -0.952364 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170936D+00
MO Center= 9.9D-01, 2.1D-04, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.129979 9 C s 96 2.206038 9 C s
109 -1.607895 9 C dzz 104 -1.569106 9 C dxx
107 -1.575236 9 C dyy 73 1.445486 7 C pz
56 -1.279038 6 C px 26 -1.234787 3 C pz
70 1.226614 7 C s 151 -1.185332 15 O s
Vector 248 Occ=0.000000D+00 E= 4.254752D+00
MO Center= 7.6D-02, 2.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882634 2 C s 38 -1.881635 4 C s
51 1.666227 6 C s 81 -1.666007 8 C s
55 1.341506 6 C s 85 -1.341421 8 C s
94 1.308003 8 C dzz 64 -1.301337 6 C dzz
59 -1.269938 6 C dxx 89 1.261519 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.306605D+00
MO Center= -4.1D-02, 2.3D-02, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.982023 3 C s 19 1.727542 3 C s
8 -1.710555 2 C s 38 -1.711081 4 C s
70 1.704414 7 C s 66 1.410861 7 C s
27 -1.402159 3 C dxx 32 -1.365456 3 C dzz
26 -1.264007 3 C pz 100 -1.231231 9 C s
Vector 250 Occ=0.000000D+00 E= 4.601671D+00
MO Center= 1.4D-02, 1.9D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.176853 2 C s 23 -3.172651 3 C s
38 3.176745 4 C s 70 3.169805 7 C s
55 -3.122197 6 C s 85 -3.121850 8 C s
39 1.438072 4 C px 26 1.309125 3 C pz
11 -1.258232 2 C pz 86 1.173955 8 C px
center of mass
--------------
x = -0.03189641 y = 0.01315657 z = 0.05233153
moments of inertia (a.u.)
------------------
3460.934566171572 189.679869312968 88.461835455012
189.679869312968 6599.101596952713 -54.175294897137
88.461835455012 -54.175294897137 3359.000405288494
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 0.312648 0.311794 0.311794 -0.310941
1 0 1 0 0.009604 -0.823562 -0.823562 1.656728
1 0 0 1 -0.503749 -0.554718 -0.554718 0.605687
2 2 0 0 -77.365702 -866.481813 -866.481813 1655.597925
2 1 1 0 1.730962 48.650324 48.650324 -95.569686
2 1 0 1 -2.216888 30.432636 30.432636 -63.082160
2 0 2 0 -64.849014 -61.442664 -61.442664 58.036313
2 0 1 1 -1.655087 -14.270980 -14.270980 26.886874
2 0 0 2 -75.376298 -900.377189 -900.377189 1725.378081
Line search:
step= 1.00 grad=-5.6D-05 hess= 1.4D-05 energy= -884.157100 mode=downhill
new step= 2.08 predicted energy= -884.157116
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.08938326 -0.02570115 2.35009913
2 C 6.0000 0.56988141 -0.01547857 1.38937986
3 C 6.0000 -0.82151095 0.02628168 1.32976487
4 C 6.0000 -1.49516329 0.08905178 0.11174096
5 H 1.0000 -2.58449440 0.16059692 0.07714337
6 C 6.0000 -0.73977206 0.06730250 -1.06383263
7 C 6.0000 0.67723377 0.00522944 -1.09434056
8 C 6.0000 1.28309987 -0.03480236 0.18769525
9 C 6.0000 1.47077953 0.02574758 -2.37390729
10 H 1.0000 1.64027153 -1.00481901 -2.73093412
11 H 1.0000 0.93255137 0.55727129 -3.17027400
12 H 1.0000 2.45930125 0.48071157 -2.22444287
13 N 7.0000 2.76040863 -0.11476581 0.33532041
14 O 8.0000 3.25621579 0.47249797 1.30532719
15 O 8.0000 3.38250012 -0.78613958 -0.49944987
16 N 7.0000 -1.53370831 0.10168240 -2.32050051
17 O 8.0000 -2.57722657 0.76680922 -2.30239672
18 O 8.0000 -1.11420713 -0.56008419 -3.27996078
19 N 7.0000 -1.60158740 0.03015121 2.59105870
20 O 8.0000 -0.95936582 -0.01709600 3.64836174
21 O 8.0000 -2.83424717 0.08026879 2.48853165
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.8392464530
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3600934816 1.7339679421 0.6520502546
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 985.1
Time prior to 1st pass: 985.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1568179777 -1.98D+03 2.21D-04 1.14D-03 993.7
d= 0,ls=0.0,diis 2 -884.1571089374 -2.91D-04 5.70D-05 5.58D-05 1002.4
d= 0,ls=0.0,diis 3 -884.1570998934 9.04D-06 4.81D-05 1.27D-04 1010.9
d= 0,ls=0.0,diis 4 -884.1571112808 -1.14D-05 2.14D-05 4.24D-05 1019.7
d= 0,ls=0.0,diis 5 -884.1571141442 -2.86D-06 1.02D-05 1.50D-05 1027.9
d= 0,ls=0.0,diis 6 -884.1571157693 -1.63D-06 1.65D-06 3.53D-07 1036.4
d= 0,ls=0.0,diis 7 -884.1571158046 -3.53D-08 6.73D-07 2.63D-08 1044.9
Total DFT energy = -884.157115804586
One electron energy = -3375.070919093682
Coulomb energy = 1509.829126994720
Exchange-Corr. energy = -110.754570158662
Nuclear repulsion energy = 1091.839246453039
Numeric. integr. density = 116.000013475143
Total iterative time = 59.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883539D+01
MO Center= 3.4D+00, -7.9D-01, -5.1D-01, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.990159 15 O s 191 0.068447 18 O s
147 0.026841 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883539D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.990161 18 O s 146 -0.068459 15 O s
192 0.026845 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883460D+01
MO Center= 3.3D+00, 4.7D-01, 1.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992525 14 O s 132 0.026931 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883455D+01
MO Center= -2.6D+00, 7.7D-01, -2.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992525 17 O s 177 0.026931 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883135D+01
MO Center= -2.8D+00, 8.0D-02, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992486 21 O s 237 0.026812 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883132D+01
MO Center= -9.6D-01, -1.7D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992486 20 O s 222 0.026814 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425767D+01
MO Center= 2.8D+00, -1.1D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992474 13 N s 117 0.036267 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425766D+01
MO Center= -1.5D+00, 1.0D-01, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992474 16 N s 162 0.036267 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425536D+01
MO Center= -1.6D+00, 3.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001064D+01
MO Center= -7.1D-01, 6.6D-02, -1.0D+00, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.986257 6 C s 80 0.109216 8 C s
51 0.052785 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001062D+01
MO Center= 1.3D+00, -3.4D-02, 1.7D-01, r^2= 9.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.986279 8 C s 50 -0.109429 6 C s
81 0.052775 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000527D+01
MO Center= -8.2D-01, 2.6D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053268 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000092D+01
MO Center= 6.8D-01, 5.2D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992293 7 C s 66 0.053197 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979277D+00
MO Center= 5.7D-01, -1.5D-02, 1.4D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991876 2 C s 4 0.053716 2 C s
33 -0.031759 4 C s 8 -0.025062 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979271D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991877 4 C s 34 0.053723 4 C s
3 0.031775 2 C s 38 -0.025335 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935751D+00
MO Center= 1.5D+00, 2.6D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053793 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153325D+00
MO Center= 8.9D-01, -2.8D-02, -9.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.260683 13 N s 162 0.237580 16 N s
121 0.176131 13 N s 132 0.171910 14 O s
147 0.171413 15 O s 166 0.159556 16 N s
177 0.156600 17 O s 192 0.156159 18 O s
151 0.142752 15 O s 136 0.138669 14 O s
Vector 18 Occ=2.000000D+00 E=-1.153220D+00
MO Center= 4.5D-01, -5.4D-03, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.259470 16 N s 117 0.236245 13 N s
166 -0.185536 16 N s 177 -0.171721 17 O s
192 -0.171522 18 O s 121 0.169912 13 N s
132 0.156425 14 O s 147 0.156234 15 O s
181 -0.142151 17 O s 196 -0.142193 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149907D+00
MO Center= -1.7D+00, 3.1D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352888 19 N s 211 0.241735 19 N s
222 0.232153 20 O s 237 0.232224 21 O s
226 0.189891 20 O s 241 0.189974 21 O s
206 -0.164276 19 N s 238 0.129922 21 O px
225 -0.109846 20 O pz 221 -0.105807 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918775D-01
MO Center= 1.4D+00, -5.6D-02, -6.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.253545 14 O s 147 -0.254253 15 O s
151 -0.243336 15 O s 136 0.241624 14 O s
120 0.215463 13 N pz 177 0.185717 17 O s
192 -0.185979 18 O s 196 -0.178321 18 O s
181 0.177177 17 O s 119 0.149037 13 N py
Vector 21 Occ=2.000000D+00 E=-9.917560D-01
MO Center= -4.2D-02, 1.6D-02, -1.6D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.254711 18 O s 177 0.253181 17 O s
196 -0.242586 18 O s 181 0.240704 17 O s
147 0.186593 15 O s 132 -0.185221 14 O s
151 0.177395 15 O s 136 -0.175901 14 O s
163 -0.174203 16 N px 120 -0.157511 13 N pz
Vector 22 Occ=2.000000D+00 E=-9.891914D-01
MO Center= -1.8D+00, 3.1D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314571 20 O s 241 -0.314531 21 O s
222 0.312695 20 O s 237 -0.312648 21 O s
208 0.277183 19 N px 210 0.171467 19 N pz
221 -0.141343 20 O s 236 0.141321 21 O s
238 -0.128490 21 O px 225 -0.118115 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.675277D-01
MO Center= -3.4D-02, 2.1D-02, 5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184417 6 C s 81 0.184470 8 C s
66 0.177039 7 C s 19 0.175502 3 C s
4 0.161097 2 C s 34 0.161086 4 C s
55 0.130503 6 C s 85 0.130496 8 C s
23 0.123908 3 C s 50 -0.095676 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922808D-01
MO Center= -3.0D-01, 1.9D-02, 4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.263016 3 C s 66 -0.191774 7 C s
210 -0.163711 19 N pz 23 0.161739 3 C s
18 -0.131878 3 C s 70 -0.118865 7 C s
211 0.114668 19 N s 81 -0.110254 8 C s
51 -0.109001 6 C s 34 0.102215 4 C s
Vector 25 Occ=2.000000D+00 E=-7.878032D-01
MO Center= 2.2D-01, 1.6D-02, -3.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227913 6 C s 81 -0.227232 8 C s
118 0.180059 13 N px 165 0.152723 16 N pz
4 -0.149710 2 C s 34 0.149231 4 C s
55 0.141115 6 C s 85 -0.140673 8 C s
50 -0.113629 6 C s 166 0.114116 16 N s
Vector 26 Occ=2.000000D+00 E=-7.158453D-01
MO Center= 5.5D-01, 2.4D-02, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243248 9 C s 100 0.230114 9 C s
66 0.184992 7 C s 70 0.167506 7 C s
95 -0.129510 9 C s 52 0.119611 6 C px
210 -0.116005 19 N pz 211 0.114471 19 N s
118 0.111943 13 N px 84 -0.106996 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.837021D-01
MO Center= -2.2D-01, 9.7D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187024 19 N s 118 -0.176299 13 N px
210 -0.176283 19 N pz 82 0.171810 8 C px
22 0.164763 3 C pz 121 0.159186 13 N s
166 0.158925 16 N s 54 -0.153042 6 C pz
207 0.151482 19 N s 165 0.148145 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729991D-01
MO Center= -1.1D-01, 7.0D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236126 2 C s 34 -0.236296 4 C s
8 0.227452 2 C s 38 -0.227613 4 C s
20 0.169863 3 C px 121 -0.164835 13 N s
166 0.165100 16 N s 54 -0.161234 6 C pz
118 0.138605 13 N px 82 -0.134044 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339319D-01
MO Center= 4.8D-01, 2.6D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278435 9 C s 96 0.246595 9 C s
211 -0.190651 19 N s 66 -0.161400 7 C s
69 -0.159125 7 C pz 52 -0.155841 6 C px
8 0.151715 2 C s 38 0.151738 4 C s
70 -0.146826 7 C s 84 0.133376 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603878D-01
MO Center= 4.8D-01, 3.8D-02, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262833 13 N s 166 -0.261806 16 N s
136 -0.239045 14 O s 181 0.238251 17 O s
67 -0.193094 7 C px 151 -0.189107 15 O s
196 0.188029 18 O s 117 0.168964 13 N s
162 -0.168288 16 N s 55 0.163944 6 C s
Vector 31 Occ=2.000000D+00 E=-5.560904D-01
MO Center= -2.2D-01, -5.5D-02, 3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.246360 19 N s 151 0.199769 15 O s
196 0.200636 18 O s 226 -0.199272 20 O s
241 -0.199116 21 O s 166 -0.190696 16 N s
121 -0.189411 13 N s 5 0.179421 2 C px
37 -0.169418 4 C pz 19 -0.159251 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285397D-01
MO Center= -7.7D-01, 4.8D-02, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.266309 20 O s 241 0.266554 21 O s
211 -0.227490 19 N s 210 -0.187437 19 N pz
238 -0.179974 21 O px 223 0.174082 20 O px
136 0.156014 14 O s 181 0.156024 17 O s
222 0.148101 20 O s 237 0.148213 21 O s
Vector 33 Occ=2.000000D+00 E=-5.221765D-01
MO Center= 2.9D-01, -4.7D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.178684 13 N py 164 -0.176475 16 N py
20 0.163209 3 C px 120 -0.163736 13 N pz
37 -0.161654 4 C pz 84 -0.157940 8 C pz
52 -0.147424 6 C px 165 0.143282 16 N pz
5 -0.142312 2 C px 149 0.140681 15 O py
Vector 34 Occ=2.000000D+00 E=-5.086409D-01
MO Center= 2.7D-01, -3.9D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.236146 13 N py 164 0.222105 16 N py
163 0.193417 16 N px 134 0.157842 14 O py
150 -0.157750 15 O pz 179 0.156738 17 O py
120 -0.151939 13 N pz 209 0.142450 19 N py
193 0.133388 18 O px 123 0.121778 13 N py
Vector 35 Occ=2.000000D+00 E=-5.025509D-01
MO Center= -1.4D+00, 4.3D-02, 2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.469577 19 N py 213 0.242483 19 N py
239 0.237169 21 O py 224 0.234677 20 O py
21 0.128616 3 C py 243 0.121556 21 O py
228 0.120353 20 O py 163 -0.072087 16 N px
181 -0.061228 17 O s 25 0.060607 3 C py
Vector 36 Occ=2.000000D+00 E=-4.987213D-01
MO Center= 2.0D-01, 1.9D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239447 13 N px 165 0.197845 16 N pz
82 -0.182684 8 C px 7 -0.172672 2 C pz
54 -0.168619 6 C pz 136 -0.144191 14 O s
181 0.143738 17 O s 163 0.139946 16 N px
35 -0.132972 4 C px 151 -0.133381 15 O s
Vector 37 Occ=2.000000D+00 E=-4.928575D-01
MO Center= 3.9D-02, 1.0D-01, -3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.197215 16 N py 136 -0.192201 14 O s
181 -0.191351 17 O s 119 0.188780 13 N py
135 -0.174544 14 O pz 178 0.165176 17 O px
5 0.158924 2 C px 23 -0.159188 3 C s
118 0.158989 13 N px 165 -0.139247 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.888323D-01
MO Center= 4.6D-01, -3.9D-02, -7.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266143 13 N py 164 -0.266942 16 N py
151 0.203334 15 O s 196 -0.203208 18 O s
178 -0.182930 17 O px 181 0.181162 17 O s
136 -0.180154 14 O s 195 0.177427 18 O pz
150 -0.156563 15 O pz 135 -0.154202 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794179D-01
MO Center= 2.1D-01, -7.9D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.199074 15 O s 196 0.199388 18 O s
120 0.190517 13 N pz 8 -0.164266 2 C s
38 -0.164155 4 C s 35 0.158177 4 C px
7 -0.150711 2 C pz 136 -0.149767 14 O s
181 -0.149575 17 O s 195 -0.145219 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.734003D-01
MO Center= -1.1D+00, 2.7D-02, 1.7D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.277338 20 O s 238 -0.276693 21 O px
241 0.277035 21 O s 208 0.262697 19 N px
225 -0.258945 20 O pz 210 0.162759 19 N pz
120 0.151169 13 N pz 222 -0.140028 20 O s
237 0.139846 21 O s 163 0.135554 16 N px
Vector 41 Occ=2.000000D+00 E=-4.646341D-01
MO Center= 3.3D-01, 6.3D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.184429 7 C s 99 0.168267 9 C pz
120 0.154579 13 N pz 210 0.151434 19 N pz
7 0.147755 2 C pz 151 0.146826 15 O s
196 0.146542 18 O s 136 -0.134360 14 O s
181 -0.134195 17 O s 66 0.130399 7 C s
Vector 42 Occ=2.000000D+00 E=-4.539552D-01
MO Center= -1.8D-02, 5.9D-02, 2.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.192941 13 N pz 84 -0.176939 8 C pz
163 0.171449 16 N px 37 -0.164032 4 C pz
67 0.163089 7 C px 238 0.161068 21 O px
52 -0.150931 6 C px 179 0.148790 17 O py
41 -0.145979 4 C pz 208 -0.144583 19 N px
Vector 43 Occ=2.000000D+00 E=-4.161726D-01
MO Center= 8.9D-01, -8.8D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322585 9 C py 68 0.247234 7 C py
110 -0.179543 10 H s 102 0.160807 9 C py
53 0.144914 6 C py 83 0.144089 8 C py
72 0.126872 7 C py 111 -0.122379 10 H s
6 0.099934 2 C py 36 0.098207 4 C py
Vector 44 Occ=2.000000D+00 E=-4.036806D-01
MO Center= -1.3D-01, 7.4D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254355 4 C px 5 0.246745 2 C px
20 -0.237395 3 C px 97 0.172287 9 C px
1 0.165556 1 H s 48 -0.165602 5 H s
7 0.161719 2 C pz 9 0.148133 2 C px
37 0.148230 4 C pz 22 -0.146876 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.879916D-01
MO Center= 6.1D-01, 4.1D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314348 7 C pz 99 -0.290426 9 C pz
84 -0.200776 8 C pz 67 -0.194620 7 C px
7 0.192968 2 C pz 97 0.182056 9 C px
52 0.180861 6 C px 103 -0.161221 9 C pz
35 -0.148553 4 C px 37 0.134796 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.758837D-01
MO Center= 3.0D-01, -8.0D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.275114 9 C py 21 -0.227880 3 C py
6 -0.210178 2 C py 36 -0.209575 4 C py
110 -0.173724 10 H s 83 -0.151730 8 C py
53 -0.150804 6 C py 102 0.141316 9 C py
25 -0.129220 3 C py 111 -0.126978 10 H s
Vector 47 Occ=2.000000D+00 E=-3.752350D-01
MO Center= 1.0D+00, 1.4D-01, -1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.307311 9 C px 112 -0.197258 11 H s
114 0.196582 12 H s 99 0.190837 9 C pz
113 -0.159134 11 H s 115 0.158525 12 H s
84 0.151903 8 C pz 101 0.149792 9 C px
35 -0.148730 4 C px 67 -0.135957 7 C px
Vector 48 Occ=2.000000D+00 E=-3.072392D-01
MO Center= -1.3D-01, 5.2D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267842 8 C py 53 -0.265974 6 C py
6 0.245667 2 C py 36 -0.242923 4 C py
10 0.167523 2 C py 40 -0.166820 4 C py
87 0.165242 8 C py 57 -0.163849 6 C py
180 -0.156166 17 O pz 224 0.146523 20 O py
Vector 49 Occ=2.000000D+00 E=-3.010577D-01
MO Center= 7.4D-01, -4.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.271478 15 O py 134 0.265250 14 O py
179 0.261064 17 O py 194 -0.260073 18 O py
150 0.204064 15 O pz 193 -0.202871 18 O px
153 -0.191391 15 O py 138 0.183310 14 O py
198 -0.183915 18 O py 183 0.180131 17 O py
Vector 50 Occ=2.000000D+00 E=-2.972745D-01
MO Center= 6.9D-01, -1.4D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.272430 15 O py 194 0.270190 18 O py
134 0.260261 14 O py 179 -0.254652 17 O py
135 -0.198253 14 O pz 153 -0.189124 15 O py
198 0.187993 18 O py 138 0.182418 14 O py
183 -0.178275 17 O py 178 -0.175262 17 O px
Vector 51 Occ=2.000000D+00 E=-2.953021D-01
MO Center= -1.6D+00, 2.4D-02, 2.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.447690 20 O py 239 -0.448085 21 O py
228 0.311403 20 O py 243 -0.311697 21 O py
83 -0.093340 8 C py 53 0.092026 6 C py
150 -0.074896 15 O pz 87 -0.072884 8 C py
57 0.072290 6 C py 6 -0.070837 2 C py
Vector 52 Occ=2.000000D+00 E=-2.923869D-01
MO Center= 1.1D-01, -1.1D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.237739 3 C py 68 -0.208140 7 C py
148 -0.199281 15 O px 193 0.158786 18 O px
25 0.147510 3 C py 240 -0.144327 21 O pz
53 -0.143547 6 C py 72 -0.142224 7 C py
23 -0.139907 3 C s 152 -0.139654 15 O px
Vector 53 Occ=2.000000D+00 E=-2.891246D-01
MO Center= -6.8D-02, 1.4D-01, 1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.262558 14 O px 180 -0.262813 17 O pz
21 0.220392 3 C py 137 0.178696 14 O px
184 -0.177868 17 O pz 68 -0.164285 7 C py
148 0.155426 15 O px 240 0.154972 21 O pz
25 0.153578 3 C py 195 -0.152592 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.789509D-01
MO Center= -1.1D+00, 1.2D-01, 1.8D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.329689 21 O pz 225 0.288249 20 O pz
23 0.256451 3 C s 244 0.226469 21 O pz
223 -0.224423 20 O px 133 -0.202022 14 O px
229 0.202356 20 O pz 180 0.189607 17 O pz
22 0.170780 3 C pz 238 -0.157950 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774336D-01
MO Center= 6.7D-01, -9.8D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.309354 15 O px 133 0.271639 14 O px
180 0.230682 17 O pz 193 0.230417 18 O px
195 0.229767 18 O pz 152 0.220476 15 O px
137 0.192438 14 O px 199 0.168172 18 O pz
82 0.166703 8 C px 184 0.161819 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.637376D-01
MO Center= -1.8D+00, 3.4D-02, 2.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.475126 21 O pz 223 0.441024 20 O px
244 0.319649 21 O pz 227 0.301890 20 O px
225 -0.140986 20 O pz 38 0.135557 4 C s
8 -0.116853 2 C s 88 0.114498 8 C pz
41 -0.103788 4 C pz 56 0.095775 6 C px
Vector 57 Occ=2.000000D+00 E=-2.636959D-01
MO Center= 7.0D-01, -1.7D-01, -1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.287423 18 O px 148 0.276152 15 O px
180 0.231293 17 O pz 133 -0.206203 14 O px
197 -0.197792 18 O px 150 0.187037 15 O pz
152 0.185326 15 O px 195 -0.166923 18 O pz
184 0.154590 17 O pz 68 -0.149991 7 C py
Vector 58 Occ=2.000000D+00 E=-2.579670D-01
MO Center= 5.1D-01, 7.1D-02, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301793 17 O pz 133 0.274882 14 O px
193 -0.247489 18 O px 148 -0.209216 15 O px
184 0.204328 17 O pz 137 0.184934 14 O px
150 -0.179750 15 O pz 134 -0.172422 14 O py
197 -0.167272 18 O px 179 0.157343 17 O py
Vector 59 Occ=0.000000D+00 E=-1.506309D-01
MO Center= -5.3D-01, 1.7D-02, 8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.307945 19 N py 68 0.300504 7 C py
72 0.277647 7 C py 224 -0.268929 20 O py
239 -0.269059 21 O py 228 -0.224127 20 O py
243 -0.224218 21 O py 213 0.216184 19 N py
25 0.182980 3 C py 10 -0.164345 2 C py
Vector 60 Occ=0.000000D+00 E=-1.475277D-01
MO Center= 3.3D-01, -1.3D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.246463 2 C py 10 0.246689 2 C py
40 -0.247349 4 C py 36 -0.246031 4 C py
119 -0.229038 13 N py 164 0.222767 16 N py
149 0.197686 15 O py 194 -0.195043 18 O py
134 0.187115 14 O py 179 -0.180874 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357646D-01
MO Center= -3.0D-02, 1.5D-03, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.268967 19 N py 119 0.250890 13 N py
164 0.245722 16 N py 224 -0.210731 20 O py
239 -0.210375 21 O py 123 0.208216 13 N py
168 0.205905 16 N py 70 -0.201577 7 C s
213 0.200948 19 N py 134 -0.191701 14 O py
Vector 62 Occ=0.000000D+00 E=-7.529747D-02
MO Center= 2.2D-01, 2.5D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.350704 6 C py 87 -0.349437 8 C py
53 0.323288 6 C py 83 -0.323540 8 C py
10 0.298251 2 C py 40 -0.295464 4 C py
6 0.239134 2 C py 36 -0.238008 4 C py
119 0.222496 13 N py 164 -0.215943 16 N py
Vector 63 Occ=0.000000D+00 E=-6.547031D-02
MO Center= -3.6D-01, -6.3D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369617 3 C py 209 -0.355507 19 N py
21 0.341990 3 C py 72 0.340840 7 C py
68 0.308263 7 C py 213 -0.285685 19 N py
57 -0.219682 6 C py 87 -0.218211 8 C py
53 -0.209218 6 C py 83 -0.207750 8 C py
Vector 64 Occ=0.000000D+00 E= 9.123691D-03
MO Center= -8.7D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778070 13 N s 166 0.778259 16 N s
211 0.674243 19 N s 55 -0.603833 6 C s
85 -0.603650 8 C s 2 0.536445 1 H s
49 0.536412 5 H s 100 0.483831 9 C s
23 -0.411897 3 C s 86 -0.330587 8 C px
Vector 65 Occ=0.000000D+00 E= 4.784472D-02
MO Center= -4.6D-02, -6.1D-02, 7.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.515910 10 H s 25 -0.484496 3 C py
10 0.443471 2 C py 40 0.438115 4 C py
87 -0.365671 8 C py 57 -0.358744 6 C py
21 -0.347372 3 C py 6 0.292710 2 C py
36 0.291580 4 C py 72 0.289436 7 C py
Vector 66 Occ=0.000000D+00 E= 6.357473D-02
MO Center= 2.4D-01, 7.2D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.814479 16 N s 121 0.806262 13 N s
2 0.744538 1 H s 49 -0.731302 5 H s
115 0.563673 12 H s 113 -0.549812 11 H s
39 -0.380641 4 C px 101 -0.377181 9 C px
9 -0.372099 2 C px 86 -0.329424 8 C px
Vector 67 Occ=0.000000D+00 E= 6.587488D-02
MO Center= 2.2D-02, 8.8D-02, -3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.171042 9 C s 211 -0.869291 19 N s
49 -0.543394 5 H s 58 0.543109 6 C pz
113 -0.532795 11 H s 2 -0.524899 1 H s
115 -0.517783 12 H s 11 0.483463 2 C pz
86 -0.485011 8 C px 39 -0.409001 4 C px
Vector 68 Occ=0.000000D+00 E= 8.440177D-02
MO Center= 1.2D+00, -1.9D-01, -2.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.840917 9 C s 111 -1.245642 10 H s
113 -0.801585 11 H s 115 -0.803267 12 H s
121 -0.593636 13 N s 166 -0.596106 16 N s
70 -0.470514 7 C s 103 -0.458451 9 C pz
211 0.392233 19 N s 102 -0.285874 9 C py
Vector 69 Occ=0.000000D+00 E= 1.068400D-01
MO Center= 1.2D+00, 3.1D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196781 11 H s 115 -1.194617 12 H s
101 0.893283 9 C px 55 0.779005 6 C s
85 -0.778531 8 C s 103 0.555450 9 C pz
121 0.545381 13 N s 166 -0.543676 16 N s
11 -0.327847 2 C pz 97 0.286411 9 C px
Vector 70 Occ=0.000000D+00 E= 1.158740D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.295279 1 H s 49 1.294593 5 H s
39 1.058443 4 C px 26 1.034157 3 C pz
211 -0.998737 19 N s 11 -0.895486 2 C pz
73 0.762714 7 C pz 86 0.702413 8 C px
24 -0.638417 3 C px 100 0.616765 9 C s
Vector 71 Occ=0.000000D+00 E= 1.285965D-01
MO Center= 1.3D+00, -2.5D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.327912 10 H s 102 1.172937 9 C py
113 -0.884276 11 H s 115 -0.886908 12 H s
70 0.659298 7 C s 98 0.415164 9 C py
72 -0.384491 7 C py 151 0.287495 15 O s
196 0.286750 18 O s 23 0.273512 3 C s
Vector 72 Occ=0.000000D+00 E= 1.342729D-01
MO Center= -3.4D-01, 6.2D-02, 5.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.193491 1 H s 49 -1.193792 5 H s
8 -1.095607 2 C s 38 1.095222 4 C s
121 -0.797639 13 N s 166 0.799716 16 N s
55 -0.789209 6 C s 85 0.787120 8 C s
39 -0.573269 4 C px 9 -0.427423 2 C px
Vector 73 Occ=0.000000D+00 E= 1.509236D-01
MO Center= 5.3D-01, 4.5D-02, -8.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.904075 7 C s 23 1.541811 3 C s
103 -0.947015 9 C pz 100 -0.839136 9 C s
55 -0.806736 6 C s 85 -0.809411 8 C s
41 -0.630225 4 C pz 9 0.582146 2 C px
101 0.571843 9 C px 121 0.544283 13 N s
Vector 74 Occ=0.000000D+00 E= 1.800895D-01
MO Center= 3.3D-01, 4.3D-02, -5.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.820215 13 N s 166 -0.817817 16 N s
122 0.731851 13 N px 24 0.689821 3 C px
136 -0.674472 14 O s 181 0.672448 17 O s
8 -0.553102 2 C s 38 0.555655 4 C s
169 0.551693 16 N pz 167 0.512631 16 N px
Vector 75 Occ=0.000000D+00 E= 1.834583D-01
MO Center= -1.5D+00, 4.1D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.152509 19 N s 214 0.986793 19 N pz
70 0.923322 7 C s 226 -0.848780 20 O s
241 -0.849222 21 O s 26 0.785409 3 C pz
212 -0.610108 19 N px 242 -0.611569 21 O px
227 0.532686 20 O px 9 -0.505962 2 C px
Vector 76 Occ=0.000000D+00 E= 1.930375D-01
MO Center= 8.0D-01, 5.9D-03, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.184024 9 C s 122 0.746346 13 N px
8 0.726347 2 C s 38 0.725484 4 C s
58 -0.698799 6 C pz 166 0.688919 16 N s
121 0.685067 13 N s 169 -0.660958 16 N pz
86 0.637172 8 C px 151 -0.609838 15 O s
Vector 77 Occ=0.000000D+00 E= 2.026913D-01
MO Center= -1.9D-01, 9.5D-02, 3.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.163303 2 C pz 55 -1.157147 6 C s
85 1.159236 8 C s 58 -1.103061 6 C pz
86 -1.058765 8 C px 39 0.940363 4 C px
41 -0.715317 4 C pz 8 -0.688912 2 C s
38 0.687056 4 C s 2 -0.680553 1 H s
Vector 78 Occ=0.000000D+00 E= 2.111799D-01
MO Center= 3.5D-01, 2.6D-03, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.848800 7 C pz 100 1.683933 9 C s
23 1.645762 3 C s 103 1.274173 9 C pz
71 -1.140729 7 C px 55 -1.045739 6 C s
85 -1.045439 8 C s 86 0.929599 8 C px
9 0.912233 2 C px 41 -0.895076 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.397291D-01
MO Center= 1.8D-01, 2.3D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.155381 6 C s 85 -2.154495 8 C s
71 1.231575 7 C px 41 0.834848 4 C pz
24 0.800534 3 C px 73 0.758983 7 C pz
9 0.652965 2 C px 101 -0.625856 9 C px
11 -0.560047 2 C pz 113 -0.543868 11 H s
Vector 80 Occ=0.000000D+00 E= 2.530589D-01
MO Center= 2.6D-02, 1.7D-02, -4.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.828824 3 C s 55 -1.035953 6 C s
85 -1.036098 8 C s 41 -0.970693 4 C pz
9 0.818188 2 C px 70 -0.748639 7 C s
88 -0.702404 8 C pz 56 0.697902 6 C px
136 0.611733 14 O s 181 0.611743 17 O s
Vector 81 Occ=0.000000D+00 E= 2.646855D-01
MO Center= -2.1D-02, 3.0D-03, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.819588 13 N pz 212 -0.795201 19 N px
136 -0.690075 14 O s 181 0.689959 17 O s
167 0.684536 16 N px 151 0.656127 15 O s
196 -0.656249 18 O s 168 -0.619398 16 N py
226 0.620375 20 O s 241 -0.620642 21 O s
Vector 82 Occ=0.000000D+00 E= 3.543365D-01
MO Center= -2.2D-01, 9.0D-02, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.280120 4 C pz 71 -3.077776 7 C px
88 -2.922784 8 C pz 9 2.755646 2 C px
56 -2.761641 6 C px 24 2.670547 3 C px
26 2.499151 3 C pz 11 -1.863192 2 C pz
38 1.601038 4 C s 212 -1.162803 19 N px
Vector 83 Occ=0.000000D+00 E= 3.545443D-01
MO Center= 3.9D-01, 4.7D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.643877 2 C s 38 3.271620 4 C s
73 2.834472 7 C pz 23 -2.778886 3 C s
85 -2.786810 8 C s 58 -2.722457 6 C pz
55 -2.700421 6 C s 86 2.539723 8 C px
39 2.513623 4 C px 24 -2.265287 3 C px
Vector 84 Occ=0.000000D+00 E= 3.644507D-01
MO Center= 3.1D-01, 1.5D-02, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.505180 7 C s 56 -2.249275 6 C px
73 2.071375 7 C pz 88 1.784692 8 C pz
23 -1.662063 3 C s 86 1.494032 8 C px
71 -1.286161 7 C px 9 -0.981022 2 C px
100 0.969106 9 C s 169 -0.951062 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.707581D-01
MO Center= -5.4D-01, 4.6D-03, 8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.474278 2 C s 38 -2.478809 4 C s
88 -1.490345 8 C pz 58 1.383205 6 C pz
71 -1.378679 7 C px 24 -1.288900 3 C px
212 1.045242 19 N px 56 -0.957339 6 C px
73 -0.864322 7 C pz 39 -0.833493 4 C px
Vector 86 Occ=0.000000D+00 E= 4.153340D-01
MO Center= 1.5D-02, -1.7D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.414393 7 C py 6 0.407226 2 C py
36 0.407048 4 C py 53 0.391210 6 C py
83 0.391784 8 C py 21 0.358965 3 C py
70 0.307638 7 C s 40 -0.304245 4 C py
87 -0.302839 8 C py 10 -0.299805 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258246D-01
MO Center= 3.6D-02, 2.3D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.009222 7 C s 73 0.563964 7 C pz
55 0.530035 6 C s 85 0.529364 8 C s
122 0.529498 13 N px 86 0.511718 8 C px
169 -0.498041 16 N pz 23 0.495378 3 C s
51 -0.490938 6 C s 81 -0.490870 8 C s
Vector 88 Occ=0.000000D+00 E= 4.323202D-01
MO Center= 6.4D-01, -1.2D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.271596 8 C px 55 1.236311 6 C s
58 -1.220883 6 C pz 85 -1.225552 8 C s
122 -1.054228 13 N px 169 -0.895723 16 N pz
167 -0.576695 16 N px 101 -0.454583 9 C px
56 -0.414758 6 C px 71 0.414577 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365613D-01
MO Center= -8.0D-01, -1.3D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.783488 3 C pz 214 1.255368 19 N pz
24 -1.104102 3 C px 23 0.882660 3 C s
38 0.855008 4 C s 8 0.849816 2 C s
212 -0.777094 19 N px 85 -0.680320 8 C s
55 -0.667676 6 C s 39 0.630510 4 C px
Vector 90 Occ=0.000000D+00 E= 4.596004D-01
MO Center= 5.0D-01, 1.5D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.853977 9 C py 98 -0.428533 9 C py
21 0.385325 3 C py 68 -0.344261 7 C py
10 -0.311935 2 C py 110 0.308237 10 H s
36 0.303226 4 C py 6 0.299621 2 C py
40 -0.299926 4 C py 25 -0.286509 3 C py
Vector 91 Occ=0.000000D+00 E= 4.728008D-01
MO Center= 3.5D-01, -6.6D-02, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.076623 2 C s 38 1.077913 4 C s
11 -0.971979 2 C pz 55 -0.951211 6 C s
85 -0.952934 8 C s 39 0.819359 4 C px
70 0.808099 7 C s 86 0.775485 8 C px
26 0.757860 3 C pz 58 -0.661618 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.857962D-01
MO Center= -1.2D-01, -1.3D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.593260 2 C py 40 -0.592238 4 C py
6 -0.530890 2 C py 36 0.527640 4 C py
53 0.374652 6 C py 83 -0.372200 8 C py
168 -0.364492 16 N py 123 0.350395 13 N py
88 -0.330006 8 C pz 58 0.314129 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.055952D-01
MO Center= 1.8D-01, -1.3D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.554874 6 C px 88 1.365234 8 C pz
9 -1.028004 2 C px 71 0.971338 7 C px
41 -0.960866 4 C pz 101 -0.849759 9 C px
24 -0.771365 3 C px 86 0.762619 8 C px
8 0.659251 2 C s 38 -0.656045 4 C s
Vector 94 Occ=0.000000D+00 E= 5.310842D-01
MO Center= -7.1D-02, -6.0D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.021359 3 C s 55 0.768924 6 C s
85 0.772334 8 C s 70 -0.748659 7 C s
8 -0.534766 2 C s 38 -0.535361 4 C s
82 -0.497162 8 C px 54 0.454682 6 C pz
22 -0.443618 3 C pz 102 -0.375367 9 C py
Vector 95 Occ=0.000000D+00 E= 5.352639D-01
MO Center= -3.7D-01, 1.8D-01, 6.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.486246 7 C px 88 1.171634 8 C pz
56 1.085025 6 C px 73 0.920509 7 C pz
24 -0.884134 3 C px 101 -0.747980 9 C px
9 -0.558304 2 C px 26 -0.546542 3 C pz
41 -0.541245 4 C pz 85 -0.483442 8 C s
Vector 96 Occ=0.000000D+00 E= 5.382961D-01
MO Center= -1.6D-01, 1.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.713470 9 C py 25 0.526726 3 C py
57 -0.500123 6 C py 87 -0.495447 8 C py
21 -0.474259 3 C py 23 0.423282 3 C s
213 0.415652 19 N py 209 -0.396737 19 N py
83 0.358170 8 C py 53 0.341379 6 C py
Vector 97 Occ=0.000000D+00 E= 5.550638D-01
MO Center= 8.7D-02, 4.9D-03, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.682549 6 C s 85 0.682738 8 C s
10 0.663350 2 C py 40 -0.652127 4 C py
87 -0.625829 8 C py 57 0.613782 6 C py
71 -0.473846 7 C px 36 0.401657 4 C py
6 -0.391174 2 C py 53 -0.390635 6 C py
Vector 98 Occ=0.000000D+00 E= 5.707743D-01
MO Center= 1.9D-01, 7.3D-02, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.957010 16 N py 25 0.941212 3 C py
123 -0.921459 13 N py 10 -0.738129 2 C py
40 -0.726102 4 C py 124 -0.677387 13 N pz
70 0.621777 7 C s 167 0.586534 16 N px
72 0.576164 7 C py 151 -0.570868 15 O s
Vector 99 Occ=0.000000D+00 E= 6.078820D-01
MO Center= 1.7D-01, 5.5D-02, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.621454 3 C s 41 -1.258144 4 C pz
70 -1.209943 7 C s 9 1.121884 2 C px
56 1.112555 6 C px 122 -0.936932 13 N px
169 0.938239 16 N pz 88 -0.830066 8 C pz
85 -0.740502 8 C s 214 0.694645 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.088568D-01
MO Center= 8.0D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.616145 7 C px 56 1.680473 6 C px
101 -1.667001 9 C px 88 1.638287 8 C pz
73 1.625969 7 C pz 55 1.217110 6 C s
85 -1.177997 8 C s 103 -1.046347 9 C pz
9 -0.971153 2 C px 24 -0.908573 3 C px
Vector 101 Occ=0.000000D+00 E= 6.268344D-01
MO Center= 5.1D-01, 8.3D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.011107 13 N px 24 0.939784 3 C px
71 0.896802 7 C px 58 -0.838488 6 C pz
167 -0.820154 16 N px 9 0.757405 2 C px
86 -0.736168 8 C px 169 -0.708265 16 N pz
55 0.676853 6 C s 85 -0.674289 8 C s
Vector 102 Occ=0.000000D+00 E= 6.312389D-01
MO Center= -4.8D-01, 2.4D-01, 8.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.107205 8 C pz 56 1.088088 6 C px
70 -0.998030 7 C s 11 -0.856328 2 C pz
41 -0.750280 4 C pz 214 0.739518 19 N pz
168 0.676862 16 N py 102 -0.672011 9 C py
123 0.653672 13 N py 38 0.626820 4 C s
Vector 103 Occ=0.000000D+00 E= 6.348343D-01
MO Center= -2.3D-01, -2.1D-01, 3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.984261 7 C s 211 0.739594 19 N s
103 -0.666456 9 C pz 73 -0.577006 7 C pz
214 0.566248 19 N pz 102 0.488257 9 C py
23 -0.473234 3 C s 101 0.435629 9 C px
66 -0.376184 7 C s 39 0.373057 4 C px
Vector 104 Occ=0.000000D+00 E= 6.514462D-01
MO Center= 7.5D-01, -4.7D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.581797 7 C pz 103 1.252961 9 C pz
71 -0.984139 7 C px 101 -0.777007 9 C px
55 -0.747410 6 C s 85 -0.747613 8 C s
56 -0.708112 6 C px 88 0.705764 8 C pz
211 0.538831 19 N s 66 0.530874 7 C s
Vector 105 Occ=0.000000D+00 E= 6.853883D-01
MO Center= -3.1D-01, -5.5D-02, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.778609 2 C s 38 -1.780272 4 C s
24 -1.764242 3 C px 212 1.619847 19 N px
58 1.331237 6 C pz 39 -1.313777 4 C px
124 1.279135 13 N pz 168 -1.149112 16 N py
88 -1.105559 8 C pz 26 -1.092693 3 C pz
Vector 106 Occ=0.000000D+00 E= 6.918604D-01
MO Center= -2.3D-01, 3.0D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.775150 7 C s 88 2.540887 8 C pz
56 -2.492315 6 C px 124 -1.587589 13 N pz
8 -1.564485 2 C s 38 -1.564470 4 C s
211 1.438145 19 N s 41 1.309517 4 C pz
23 -1.297237 3 C s 167 1.261285 16 N px
Vector 107 Occ=0.000000D+00 E= 6.991100D-01
MO Center= -5.1D-01, 6.0D-02, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.135149 3 C px 212 -1.711082 19 N px
26 1.320805 3 C pz 9 1.150180 2 C px
214 -1.058641 19 N pz 8 -0.989939 2 C s
38 0.990072 4 C s 41 0.968047 4 C pz
168 -0.945646 16 N py 123 0.930862 13 N py
Vector 108 Occ=0.000000D+00 E= 7.031898D-01
MO Center= -1.5D-01, -5.5D-02, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.352311 3 C py 23 1.326729 3 C s
72 1.292460 7 C py 40 0.911394 4 C py
57 -0.907414 6 C py 10 0.868171 2 C py
87 -0.860556 8 C py 102 -0.716551 9 C py
9 0.705743 2 C px 41 -0.659312 4 C pz
Vector 109 Occ=0.000000D+00 E= 7.142571D-01
MO Center= -1.0D-01, -7.2D-02, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.771592 6 C py 72 -0.766925 7 C py
87 0.770544 8 C py 213 0.760563 19 N py
102 0.707520 9 C py 25 -0.692040 3 C py
111 0.570740 10 H s 123 -0.514180 13 N py
168 -0.486201 16 N py 209 -0.422559 19 N py
Vector 110 Occ=0.000000D+00 E= 7.190209D-01
MO Center= -7.0D-01, 1.5D-02, 1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.483759 3 C s 39 -2.827147 4 C px
11 2.215325 2 C pz 86 -2.001879 8 C px
73 -1.887569 7 C pz 55 1.857897 6 C s
70 -1.829471 7 C s 9 1.803714 2 C px
85 1.812077 8 C s 58 1.646704 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.194242D-01
MO Center= 2.3D-01, 1.5D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.641026 8 C pz 24 1.513133 3 C px
56 -1.496003 6 C px 41 1.157293 4 C pz
11 -1.049324 2 C pz 85 -1.007793 8 C s
26 1.000919 3 C pz 124 0.948749 13 N pz
55 0.902689 6 C s 58 0.758164 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.324302D-01
MO Center= 4.8D-01, 1.9D-02, -7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.331607 6 C s 85 -2.323026 8 C s
71 1.760741 7 C px 8 -1.551127 2 C s
38 1.545800 4 C s 88 1.308300 8 C pz
24 1.184418 3 C px 73 1.086823 7 C pz
58 -1.034077 6 C pz 124 -1.020730 13 N pz
Vector 113 Occ=0.000000D+00 E= 7.579964D-01
MO Center= -5.1D-01, 8.3D-02, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.713912 6 C s 9 1.682760 2 C px
85 -1.502704 8 C s 212 1.373983 19 N px
166 -1.277204 16 N s 41 1.270317 4 C pz
2 -1.248077 1 H s 39 1.217061 4 C px
121 1.209252 13 N s 86 -1.162901 8 C px
Vector 114 Occ=0.000000D+00 E= 7.585951D-01
MO Center= 8.3D-01, -5.0D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.625976 8 C s 55 1.402668 6 C s
11 1.213522 2 C pz 39 -1.170612 4 C px
26 -1.094559 3 C pz 211 0.916116 19 N s
102 -0.840231 9 C py 49 -0.814429 5 H s
70 -0.808785 7 C s 111 -0.779658 10 H s
Vector 115 Occ=0.000000D+00 E= 7.847531D-01
MO Center= 8.5D-02, 1.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.226154 2 C pz 55 2.161168 6 C s
85 2.166266 8 C s 39 -2.116128 4 C px
26 -1.775420 3 C pz 211 1.416171 19 N s
2 -1.235698 1 H s 49 -1.236806 5 H s
58 1.162234 6 C pz 8 -1.150381 2 C s
Vector 116 Occ=0.000000D+00 E= 7.965387D-01
MO Center= 6.1D-01, 1.5D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.791946 3 C px 121 -0.678077 13 N s
166 0.680526 16 N s 55 0.651965 6 C s
85 -0.646201 8 C s 11 -0.571227 2 C pz
183 0.573855 17 O py 153 0.550684 15 O py
198 -0.550477 18 O py 138 -0.539952 14 O py
Vector 117 Occ=0.000000D+00 E= 8.091924D-01
MO Center= 3.0D-01, -1.2D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.703785 3 C s 39 -1.674261 4 C px
86 -1.680978 8 C px 73 -1.632909 7 C pz
11 1.337957 2 C pz 58 1.294853 6 C pz
56 1.238116 6 C px 70 -1.230934 7 C s
26 -1.165693 3 C pz 211 1.072833 19 N s
Vector 118 Occ=0.000000D+00 E= 8.212770D-01
MO Center= 8.2D-02, 2.9D-02, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.825447 3 C s 70 -1.785817 7 C s
56 1.203643 6 C px 88 -1.162343 8 C pz
9 0.996827 2 C px 111 0.892243 10 H s
41 -0.865441 4 C pz 73 -0.686909 7 C pz
211 0.676785 19 N s 242 -0.564025 21 O px
Vector 119 Occ=0.000000D+00 E= 8.452856D-01
MO Center= 6.1D-01, 1.2D-01, -9.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.059526 3 C px 55 1.863412 6 C s
85 -1.860233 8 C s 41 1.651272 4 C pz
9 1.575486 2 C px 8 -1.341260 2 C s
38 1.332097 4 C s 26 1.274816 3 C pz
124 -1.034226 13 N pz 167 -0.954247 16 N px
Vector 120 Occ=0.000000D+00 E= 8.566961D-01
MO Center= 1.6D-01, -6.3D-02, -2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.745379 7 C s 100 -1.544215 9 C s
23 -1.254961 3 C s 88 0.975749 8 C pz
38 -0.892523 4 C s 8 -0.884283 2 C s
58 0.841146 6 C pz 56 -0.694108 6 C px
41 0.675782 4 C pz 66 -0.648000 7 C s
Vector 121 Occ=0.000000D+00 E= 8.633696D-01
MO Center= -1.1D+00, 4.1D-02, 1.8D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.680219 20 O py 243 -0.680194 21 O py
224 -0.557110 20 O py 239 0.557050 21 O py
88 -0.489560 8 C pz 56 -0.417063 6 C px
123 0.404613 13 N py 168 -0.404987 16 N py
85 -0.392792 8 C s 55 0.383867 6 C s
Vector 122 Occ=0.000000D+00 E= 8.744807D-01
MO Center= 5.3D-01, -1.4D-01, -9.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.071269 3 C s 124 -1.055759 13 N pz
70 1.049825 7 C s 100 -1.044761 9 C s
168 -0.942131 16 N py 181 0.910890 17 O s
136 0.893224 14 O s 123 -0.884405 13 N py
167 0.877662 16 N px 196 -0.841862 18 O s
Vector 123 Occ=0.000000D+00 E= 8.778943D-01
MO Center= 3.5D-01, 8.4D-02, -5.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.283126 4 C s 8 1.266467 2 C s
56 -0.686803 6 C px 4 -0.629677 2 C s
34 0.624604 4 C s 88 -0.571628 8 C pz
113 0.535903 11 H s 115 -0.537813 12 H s
136 0.528127 14 O s 181 -0.504347 17 O s
Vector 124 Occ=0.000000D+00 E= 8.848004D-01
MO Center= 8.4D-02, -1.7D-02, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.321648 8 C pz 56 1.879832 6 C px
71 1.746027 7 C px 58 -1.367946 6 C pz
8 -1.295629 2 C s 38 1.287481 4 C s
11 1.158166 2 C pz 73 1.072656 7 C pz
124 -0.951032 13 N pz 168 0.924928 16 N py
Vector 125 Occ=0.000000D+00 E= 8.922903D-01
MO Center= 8.5D-01, -9.1D-02, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221843 3 C s 100 1.059917 9 C s
70 0.971189 7 C s 9 0.905795 2 C px
113 -0.816276 11 H s 115 -0.816640 12 H s
41 -0.793869 4 C pz 136 0.654873 14 O s
181 0.657854 17 O s 103 -0.641354 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.121493D-01
MO Center= -9.1D-01, 1.8D-01, 1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.666512 19 N s 23 1.404113 3 C s
41 -1.039043 4 C pz 85 -1.015288 8 C s
55 -0.933804 6 C s 241 -0.866100 21 O s
226 -0.832321 20 O s 73 0.780359 7 C pz
9 0.761300 2 C px 227 0.629412 20 O px
Vector 127 Occ=0.000000D+00 E= 9.131010D-01
MO Center= -1.2D-01, 1.4D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.946584 7 C px 88 2.698181 8 C pz
56 2.071448 6 C px 58 -1.844508 6 C pz
73 1.786972 7 C pz 11 1.635201 2 C pz
41 -1.575547 4 C pz 24 -1.219480 3 C px
55 1.069243 6 C s 9 -1.024023 2 C px
Vector 128 Occ=0.000000D+00 E= 9.213135D-01
MO Center= -1.6D+00, -2.3D-02, 2.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.141875 19 N py 243 -0.932463 21 O py
228 -0.916902 20 O py 85 0.732416 8 C s
55 0.726968 6 C s 11 0.632174 2 C pz
239 0.532538 21 O py 224 0.527728 20 O py
39 -0.505540 4 C px 25 -0.468674 3 C py
Vector 129 Occ=0.000000D+00 E= 9.602123D-01
MO Center= 3.4D-01, 2.9D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.316182 9 C s 11 -1.040912 2 C pz
39 0.991288 4 C px 121 -0.758324 13 N s
166 -0.761471 16 N s 214 0.757573 19 N pz
55 -0.750023 6 C s 85 -0.750755 8 C s
124 0.751817 13 N pz 151 0.683456 15 O s
Vector 130 Occ=0.000000D+00 E= 9.789203D-01
MO Center= -4.3D-01, 1.6D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.864824 7 C s 86 1.546619 8 C px
39 1.507251 4 C px 100 -1.497701 9 C s
26 1.396240 3 C pz 73 1.330998 7 C pz
11 -1.254971 2 C pz 55 -1.184213 6 C s
58 -1.180939 6 C pz 85 -1.185249 8 C s
Vector 131 Occ=0.000000D+00 E= 9.921789D-01
MO Center= 3.5D-01, 1.9D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.097728 9 C s 122 1.009921 13 N px
169 -0.782739 16 N pz 96 -0.745302 9 C s
214 -0.737536 19 N pz 226 0.731860 20 O s
241 0.729340 21 O s 167 -0.714237 16 N px
113 -0.653347 11 H s 115 -0.654083 12 H s
Vector 132 Occ=0.000000D+00 E= 9.971391D-01
MO Center= 2.0D-01, -2.8D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.829321 8 C s 55 1.820208 6 C s
71 1.545899 7 C px 88 1.029616 8 C pz
8 0.976889 2 C s 38 -0.973477 4 C s
73 0.961896 7 C pz 58 -0.944481 6 C pz
39 0.683124 4 C px 56 0.672629 6 C px
Vector 133 Occ=0.000000D+00 E= 9.996479D-01
MO Center= 4.7D-02, 4.3D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.617082 6 C s 85 -2.610505 8 C s
71 1.431644 7 C px 11 -1.395109 2 C pz
24 1.336088 3 C px 41 1.143626 4 C pz
39 -1.001151 4 C px 2 0.982194 1 H s
8 -0.984234 2 C s 49 -0.986593 5 H s
Vector 134 Occ=0.000000D+00 E= 1.018410D+00
MO Center= 3.8D-01, -3.7D-02, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.199093 8 C pz 56 1.864786 6 C px
121 1.251344 13 N s 166 -1.238915 16 N s
8 -1.199634 2 C s 38 1.201788 4 C s
58 -1.198725 6 C pz 71 1.070616 7 C px
151 -1.031912 15 O s 196 1.034313 18 O s
Vector 135 Occ=0.000000D+00 E= 1.026848D+00
MO Center= 6.4D-01, -2.2D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.506552 7 C s 88 1.247850 8 C pz
56 -1.096309 6 C px 124 -0.898286 13 N pz
169 -0.880984 16 N pz 166 -0.815948 16 N s
121 -0.798593 13 N s 8 -0.753551 2 C s
38 -0.750236 4 C s 100 0.637385 9 C s
Vector 136 Occ=0.000000D+00 E= 1.037286D+00
MO Center= 5.3D-01, -7.9D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -2.584652 9 C s 23 2.375189 3 C s
73 -2.233374 7 C pz 86 -1.665689 8 C px
56 1.521106 6 C px 71 1.434681 7 C px
9 1.263275 2 C px 39 -1.167985 4 C px
58 1.074323 6 C pz 102 -1.011998 9 C py
Vector 137 Occ=0.000000D+00 E= 1.043412D+00
MO Center= 6.0D-02, 9.3D-02, -7.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.650062 7 C px 88 2.661937 8 C pz
56 2.232979 6 C px 8 -2.124514 2 C s
38 2.117858 4 C s 73 1.661733 7 C pz
58 -1.416281 6 C pz 121 -0.974533 13 N s
166 0.967808 16 N s 169 0.926021 16 N pz
Vector 138 Occ=0.000000D+00 E= 1.062689D+00
MO Center= 5.4D-01, -2.4D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.402805 13 N s 166 -1.409439 16 N s
8 1.308514 2 C s 38 -1.310407 4 C s
71 1.093783 7 C px 167 1.065007 16 N px
181 1.001260 17 O s 55 0.990574 6 C s
85 -0.992135 8 C s 136 -0.995054 14 O s
Vector 139 Occ=0.000000D+00 E= 1.090402D+00
MO Center= 2.6D-01, -2.7D-02, -5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.467806 7 C s 38 -3.236750 4 C s
8 -3.059476 2 C s 88 2.925328 8 C pz
56 -2.688749 6 C px 23 1.802558 3 C s
58 1.342273 6 C pz 196 -1.285659 18 O s
100 -1.119108 9 C s 151 -1.103125 15 O s
Vector 140 Occ=0.000000D+00 E= 1.091077D+00
MO Center= -4.3D-02, -6.3D-02, 1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.217657 13 N s 166 -1.086804 16 N s
8 -1.066391 2 C s 86 -0.861687 8 C px
151 -0.864259 15 O s 58 -0.772932 6 C pz
41 0.729198 4 C pz 70 0.691774 7 C s
88 0.667529 8 C pz 71 0.645948 7 C px
Vector 141 Occ=0.000000D+00 E= 1.098239D+00
MO Center= 7.4D-02, 6.9D-02, -1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.698756 13 N s 166 2.690678 16 N s
86 -2.333653 8 C px 58 2.064981 6 C pz
122 -1.679702 13 N px 169 1.325151 16 N pz
55 -1.306467 6 C s 85 -1.309093 8 C s
73 -1.233283 7 C pz 214 -1.158818 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.154056D+00
MO Center= -4.7D-01, 1.0D-01, 7.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.142348 8 C pz 56 -4.975337 6 C px
41 4.702170 4 C pz 24 4.265406 3 C px
9 4.007033 2 C px 71 -3.641511 7 C px
26 2.627146 3 C pz 11 -2.453161 2 C pz
73 -2.268823 7 C pz 166 -1.651638 16 N s
Vector 143 Occ=0.000000D+00 E= 1.162160D+00
MO Center= -2.3D-01, -7.4D-02, 4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.407043 3 C s 85 -1.866864 8 C s
55 -1.810867 6 C s 214 1.766587 19 N pz
121 1.684608 13 N s 166 1.620126 16 N s
9 1.422469 2 C px 88 -1.370721 8 C pz
73 1.341943 7 C pz 211 -1.291062 19 N s
Vector 144 Occ=0.000000D+00 E= 1.173862D+00
MO Center= 3.4D-01, -1.1D-01, -5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.075070 7 C px 88 3.058958 8 C pz
58 -2.807798 6 C pz 166 -2.671638 16 N s
121 2.647430 13 N s 55 2.606194 6 C s
85 -2.589723 8 C s 56 1.996896 6 C px
9 -1.899337 2 C px 73 1.890910 7 C pz
Vector 145 Occ=0.000000D+00 E= 1.184082D+00
MO Center= -1.1D+00, 1.5D-04, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.314075 3 C s 55 -0.864666 6 C s
85 -0.832813 8 C s 219 -0.741241 19 N dyz
211 -0.711647 19 N s 73 0.703139 7 C pz
214 0.698027 19 N pz 9 0.676829 2 C px
70 0.651678 7 C s 31 0.634748 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.220382D+00
MO Center= 1.4D-01, 6.9D-02, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.841338 3 C s 121 -2.140766 13 N s
166 -2.131617 16 N s 38 -1.867734 4 C s
8 -1.845027 2 C s 136 1.825828 14 O s
181 1.826123 17 O s 70 1.723771 7 C s
73 1.721352 7 C pz 151 1.544648 15 O s
Vector 147 Occ=0.000000D+00 E= 1.249921D+00
MO Center= -4.7D-01, 4.0D-02, 7.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.724093 3 C px 8 -4.264723 2 C s
38 4.261248 4 C s 26 2.916805 3 C pz
41 1.747109 4 C pz 9 1.619951 2 C px
212 -1.534156 19 N px 214 -0.953779 19 N pz
136 0.839080 14 O s 181 -0.833998 17 O s
Vector 148 Occ=0.000000D+00 E= 1.277071D+00
MO Center= 9.3D-02, -2.2D-02, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.795168 6 C s 85 -2.791735 8 C s
39 -2.500688 4 C px 86 2.249551 8 C px
8 2.077324 2 C s 166 2.083440 16 N s
38 -2.065814 4 C s 121 -2.063298 13 N s
56 2.048991 6 C px 11 -1.999558 2 C pz
Vector 149 Occ=0.000000D+00 E= 1.287107D+00
MO Center= -1.3D+00, 6.9D-03, 2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.161641 2 C s 38 -1.160557 4 C s
24 -0.929478 3 C px 86 0.901136 8 C px
216 -0.779181 19 N dxy 58 0.711814 6 C pz
121 -0.623910 13 N s 166 0.622479 16 N s
9 -0.614249 2 C px 56 0.606885 6 C px
Vector 150 Occ=0.000000D+00 E= 1.295272D+00
MO Center= 2.9D-01, 3.5D-02, -4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.270141 9 C s 73 2.241673 7 C pz
211 -2.099172 19 N s 23 1.980979 3 C s
26 1.518375 3 C pz 71 -1.382293 7 C px
151 1.267726 15 O s 196 1.258235 18 O s
121 -1.011843 13 N s 214 1.007769 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.319730D+00
MO Center= 2.3D-01, 6.5D-02, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.851665 19 N s 26 -2.364733 3 C pz
24 1.452273 3 C px 39 -1.336094 4 C px
11 1.149829 2 C pz 88 -0.773376 8 C pz
9 0.690740 2 C px 56 0.661298 6 C px
136 0.611346 14 O s 181 0.612360 17 O s
Vector 152 Occ=0.000000D+00 E= 1.331377D+00
MO Center= 4.3D-01, -6.1D-02, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.103082 7 C s 55 -1.772704 6 C s
166 1.669486 16 N s 136 -1.406195 14 O s
181 -1.316952 17 O s 85 -1.269015 8 C s
100 1.250438 9 C s 88 1.235003 8 C pz
121 1.223265 13 N s 26 0.967734 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.331743D+00
MO Center= 5.2D-01, 6.9D-02, -4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.656664 2 C s 38 -2.612701 4 C s
24 -1.630885 3 C px 85 -1.558931 8 C s
121 1.448422 13 N s 56 -1.393729 6 C px
88 -0.994231 8 C pz 196 0.984744 18 O s
55 0.964861 6 C s 166 -0.883134 16 N s
Vector 154 Occ=0.000000D+00 E= 1.341849D+00
MO Center= -6.6D-01, 6.9D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.064842 4 C s 8 1.054969 2 C s
58 0.722049 6 C pz 86 0.588138 8 C px
28 -0.580619 3 C dxy 43 0.574474 4 C dxy
13 0.561678 2 C dxy 24 -0.548866 3 C px
88 -0.430486 8 C pz 216 0.405405 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.379052D+00
MO Center= -1.7D-01, 5.5D-02, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.227216 7 C s 26 -4.028952 3 C pz
211 3.711026 19 N s 56 -2.858251 6 C px
24 2.500241 3 C px 73 2.384406 7 C pz
88 2.180391 8 C pz 86 2.076940 8 C px
8 -1.978590 2 C s 38 -1.971144 4 C s
Vector 156 Occ=0.000000D+00 E= 1.389036D+00
MO Center= 1.4D-01, -9.8D-04, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.716850 2 C s 38 -3.718219 4 C s
24 -2.981128 3 C px 136 2.000241 14 O s
181 -1.998304 17 O s 26 -1.852112 3 C pz
9 -1.727113 2 C px 121 -1.593987 13 N s
166 1.585229 16 N s 41 -1.416534 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.437387D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.761778 8 C px 58 3.200616 6 C pz
151 -2.507449 15 O s 196 2.508715 18 O s
8 2.097602 2 C s 38 -2.101070 4 C s
56 2.055535 6 C px 122 2.060491 13 N px
169 1.926508 16 N pz 39 -1.828129 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454860D+00
MO Center= -6.6D-01, -4.3D-03, 1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.315660 3 C s 211 -3.194259 19 N s
226 2.888034 20 O s 241 2.885196 21 O s
100 -2.238203 9 C s 9 1.794205 2 C px
41 -1.689011 4 C pz 8 -1.559017 2 C s
38 -1.543657 4 C s 73 -1.384468 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.491590D+00
MO Center= 2.7D-01, 2.8D-02, -4.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.160659 8 C pz 124 -2.768687 13 N pz
136 2.747083 14 O s 181 -2.732844 17 O s
58 -2.617807 6 C pz 8 -2.586996 2 C s
38 2.583641 4 C s 167 -2.392392 16 N px
151 -2.232107 15 O s 196 2.238199 18 O s
Vector 160 Occ=0.000000D+00 E= 1.505196D+00
MO Center= 6.1D-01, 3.4D-02, -9.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.303024 9 C s 70 -3.304397 7 C s
73 3.072540 7 C pz 136 -2.751044 14 O s
181 -2.757531 17 O s 58 -2.515111 6 C pz
167 -1.927843 16 N px 71 -1.904033 7 C px
86 1.882643 8 C px 88 -1.821204 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.544553D+00
MO Center= 5.8D-01, -1.1D-01, -9.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.596123 7 C s 56 -3.393479 6 C px
88 2.822359 8 C pz 73 2.520839 7 C pz
151 -2.328532 15 O s 196 -2.321958 18 O s
55 -2.099562 6 C s 85 -2.099364 8 C s
86 1.950557 8 C px 124 -1.820579 13 N pz
Vector 162 Occ=0.000000D+00 E= 1.567445D+00
MO Center= -1.7D-01, -7.1D-02, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.463662 3 C s 100 2.035097 9 C s
211 -1.938286 19 N s 8 -1.463149 2 C s
38 -1.461285 4 C s 73 1.329641 7 C pz
226 1.303630 20 O s 241 1.302743 21 O s
26 -0.806281 3 C pz 71 -0.803978 7 C px
Vector 163 Occ=0.000000D+00 E= 1.596055D+00
MO Center= -1.1D+00, 4.9D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.956692 3 C px 212 -5.144697 19 N px
8 -5.011666 2 C s 38 4.983148 4 C s
226 4.679301 20 O s 241 -4.680717 21 O s
26 3.678004 3 C pz 214 -3.180160 19 N pz
9 2.261192 2 C px 41 2.160520 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.604262D+00
MO Center= -1.2D+00, 5.0D-02, 1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.058141 4 C s 8 0.968411 2 C s
249 -0.800407 21 O dyz 88 -0.713665 8 C pz
23 -0.687418 3 C s 231 0.685562 20 O dxy
181 -0.678410 17 O s 136 -0.666560 14 O s
25 -0.658402 3 C py 196 0.650136 18 O s
Vector 165 Occ=0.000000D+00 E= 1.610675D+00
MO Center= 1.1D-01, 6.5D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.216254 2 C s 38 4.213063 4 C s
55 -3.621839 6 C s 85 -3.617048 8 C s
23 -3.365802 3 C s 58 -2.575562 6 C pz
11 -2.367769 2 C pz 39 2.366127 4 C px
86 2.051908 8 C px 151 1.883811 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619763D+00
MO Center= 4.6D-02, -5.6D-03, -7.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.000263 4 C s 24 -0.986829 3 C px
8 0.920817 2 C s 26 -0.634418 3 C pz
71 -0.533243 7 C px 212 0.510266 19 N px
58 0.397072 6 C pz 44 0.370009 4 C dxz
73 -0.359666 7 C pz 156 0.339608 15 O dxy
Vector 167 Occ=0.000000D+00 E= 1.625442D+00
MO Center= 3.6D-02, 4.2D-02, -5.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.287261 6 C s 85 2.283419 8 C s
211 1.960530 19 N s 8 -1.728547 2 C s
38 -1.723592 4 C s 73 -1.714440 7 C pz
23 1.617553 3 C s 100 -1.381087 9 C s
86 -1.352475 8 C px 39 -1.339177 4 C px
Vector 168 Occ=0.000000D+00 E= 1.650040D+00
MO Center= -3.6D-01, -2.7D-02, 5.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.260965 3 C px 38 1.519459 4 C s
8 -1.506870 2 C s 26 1.399589 3 C pz
41 1.075315 4 C pz 121 -0.849240 13 N s
166 0.842209 16 N s 212 -0.830609 19 N px
11 -0.808276 2 C pz 9 0.801173 2 C px
Vector 169 Occ=0.000000D+00 E= 1.663530D+00
MO Center= 2.4D-01, 4.8D-02, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.730661 6 C px 71 1.598659 7 C px
88 1.473002 8 C pz 181 -1.138658 17 O s
136 1.048848 14 O s 169 1.053405 16 N pz
166 0.984107 16 N s 196 0.967697 18 O s
151 -0.830133 15 O s 121 -0.822205 13 N s
Vector 170 Occ=0.000000D+00 E= 1.664259D+00
MO Center= 3.6D-01, -5.6D-02, -6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.582556 7 C pz 100 4.086892 9 C s
71 -2.721494 7 C px 86 2.680063 8 C px
85 -2.602450 8 C s 55 -2.520529 6 C s
58 -2.155524 6 C pz 56 -1.423836 6 C px
70 1.424722 7 C s 121 -1.174259 13 N s
Vector 171 Occ=0.000000D+00 E= 1.690968D+00
MO Center= 3.0D-01, 2.9D-01, -4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.493651 6 C s 85 4.490086 8 C s
8 -3.990696 2 C s 38 -3.988172 4 C s
70 -3.750433 7 C s 23 3.302078 3 C s
73 -2.714929 7 C pz 39 -2.585087 4 C px
11 2.434570 2 C pz 86 -2.432744 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705427D+00
MO Center= -1.8D+00, 3.3D-02, 2.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.192311 21 O dyz 231 1.142016 20 O dxy
234 -0.378028 20 O dyz 88 0.323757 8 C pz
56 0.320034 6 C px 38 0.230861 4 C s
8 -0.225359 2 C s 121 -0.199628 13 N s
166 0.198180 16 N s 71 0.196309 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723689D+00
MO Center= 5.7D-01, -9.0D-02, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.416360 3 C px 41 1.124108 4 C pz
9 0.938729 2 C px 212 -0.922556 19 N px
26 0.864925 3 C pz 241 -0.852368 21 O s
226 0.842781 20 O s 88 -0.737313 8 C pz
11 -0.611978 2 C pz 58 0.599806 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.724794D+00
MO Center= 5.4D-01, -1.7D-01, -8.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.255597 7 C s 56 -1.963616 6 C px
88 1.655994 8 C pz 73 1.601564 7 C pz
211 1.526793 19 N s 55 -1.262024 6 C s
85 -1.265663 8 C s 86 1.101850 8 C px
71 -0.966906 7 C px 23 -0.860333 3 C s
Vector 175 Occ=0.000000D+00 E= 1.737554D+00
MO Center= 3.9D-01, 4.8D-02, -6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.437920 7 C px 241 1.123652 21 O s
212 1.116870 19 N px 226 -1.118642 20 O s
136 0.946755 14 O s 181 -0.946199 17 O s
24 -0.940640 3 C px 196 0.910402 18 O s
58 -0.904731 6 C pz 151 -0.909088 15 O s
Vector 176 Occ=0.000000D+00 E= 1.768971D+00
MO Center= -5.2D-01, 1.2D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.805141 4 C s 8 2.748936 2 C s
24 -1.838880 3 C px 58 1.464053 6 C pz
86 1.450428 8 C px 26 -1.177863 3 C pz
55 1.090012 6 C s 85 -1.072767 8 C s
39 -1.066323 4 C px 9 -0.923498 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771150D+00
MO Center= 7.2D-01, -2.7D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.881378 9 C s 23 2.289442 3 C s
70 -2.109186 7 C s 8 -1.837717 2 C s
38 -1.690059 4 C s 26 -1.550081 3 C pz
73 1.481989 7 C pz 39 -1.455962 4 C px
11 1.216804 2 C pz 24 1.037659 3 C px
Vector 178 Occ=0.000000D+00 E= 1.798724D+00
MO Center= -7.0D-02, 4.7D-02, 1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.277537 2 C s 38 8.286367 4 C s
55 -7.999540 6 C s 85 -7.997034 8 C s
23 -7.369878 3 C s 26 5.831227 3 C pz
39 5.724502 4 C px 73 5.514369 7 C pz
11 -5.229453 2 C pz 70 4.856295 7 C s
Vector 179 Occ=0.000000D+00 E= 1.806354D+00
MO Center= 9.8D-02, 6.0D-02, -2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.450957 7 C px 55 1.189998 6 C s
121 0.942494 13 N s 86 -0.913416 8 C px
85 -0.855268 8 C s 166 -0.843701 16 N s
58 -0.787237 6 C pz 73 0.722699 7 C pz
241 -0.603563 21 O s 226 0.591744 20 O s
Vector 180 Occ=0.000000D+00 E= 1.808116D+00
MO Center= -6.5D-01, -5.1D-02, 1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.836268 4 C s 8 2.790155 2 C s
23 -2.589739 3 C s 85 -2.584559 8 C s
55 -2.456269 6 C s 70 2.271222 7 C s
39 1.838894 4 C px 58 -1.833024 6 C pz
86 1.798603 8 C px 73 1.740910 7 C pz
Vector 181 Occ=0.000000D+00 E= 1.836312D+00
MO Center= 5.8D-01, -1.7D-01, -9.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.609551 7 C px 58 3.475046 6 C pz
88 -3.352791 8 C pz 86 2.244202 8 C px
73 -2.207733 7 C pz 8 2.074023 2 C s
121 -2.068099 13 N s 38 -2.047687 4 C s
166 2.052616 16 N s 56 -2.015936 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839241D+00
MO Center= -9.3D-01, 4.3D-02, 1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.043459 3 C s 85 2.717338 8 C s
211 -2.723608 19 N s 55 2.700705 6 C s
73 -2.563787 7 C pz 38 -2.357308 4 C s
70 -2.352806 7 C s 8 -2.328362 2 C s
86 -2.203620 8 C px 58 2.089464 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842946D+00
MO Center= -4.6D-01, 1.0D-02, 7.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.010188 7 C s 211 -1.874881 19 N s
8 1.798367 2 C s 38 1.804585 4 C s
55 -1.568112 6 C s 85 -1.574880 8 C s
23 -1.540388 3 C s 26 1.478247 3 C pz
39 1.367512 4 C px 86 1.220478 8 C px
Vector 184 Occ=0.000000D+00 E= 1.855639D+00
MO Center= 4.9D-01, 6.9D-02, -7.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.051194 7 C pz 86 2.714536 8 C px
70 2.599561 7 C s 121 -2.607784 13 N s
166 -2.590437 16 N s 100 2.119399 9 C s
58 -2.049934 6 C pz 56 -1.970291 6 C px
71 -1.869530 7 C px 55 -1.704598 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856500D+00
MO Center= 5.5D-01, 5.5D-02, -9.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.313455 16 N s 121 2.290763 13 N s
56 -2.057012 6 C px 88 -1.588018 8 C pz
71 -1.412921 7 C px 86 -1.378722 8 C px
9 1.039271 2 C px 73 -0.858739 7 C pz
181 0.858671 17 O s 136 -0.851910 14 O s
Vector 186 Occ=0.000000D+00 E= 1.899932D+00
MO Center= -1.1D-01, 4.0D-02, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.415281 6 C px 88 1.364471 8 C pz
71 1.206083 7 C px 9 -0.917376 2 C px
73 0.754470 7 C pz 41 -0.745323 4 C pz
169 0.697101 16 N pz 122 0.602184 13 N px
85 -0.524952 8 C s 39 -0.520228 4 C px
Vector 187 Occ=0.000000D+00 E= 1.904551D+00
MO Center= 4.1D-01, -8.8D-03, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.157292 7 C s 56 -1.379542 6 C px
211 1.249024 19 N s 88 1.030696 8 C pz
86 0.969630 8 C px 26 -0.900989 3 C pz
41 0.695355 4 C pz 122 0.673402 13 N px
73 0.657839 7 C pz 169 -0.643567 16 N pz
Vector 188 Occ=0.000000D+00 E= 1.946686D+00
MO Center= 2.4D-01, 1.7D-01, -3.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.132461 7 C s 73 3.939060 7 C pz
56 -3.491075 6 C px 86 3.257082 8 C px
100 2.577500 9 C s 71 -2.447414 7 C px
88 2.295585 8 C pz 169 -2.217777 16 N pz
23 -2.200182 3 C s 58 -1.882454 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.959659D+00
MO Center= 6.1D-01, -1.3D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.131379 16 N px 8 2.098468 2 C s
38 -2.103891 4 C s 136 -1.921824 14 O s
181 1.925722 17 O s 124 1.851638 13 N pz
58 1.627111 6 C pz 86 1.451203 8 C px
24 -1.284526 3 C px 122 1.221259 13 N px
Vector 190 Occ=0.000000D+00 E= 1.968435D+00
MO Center= -4.3D-01, -9.1D-03, 7.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.237993 7 C s 23 -1.628692 3 C s
214 -1.529448 19 N pz 88 1.441898 8 C pz
167 1.350017 16 N px 8 -1.151259 2 C s
136 1.146691 14 O s 38 -1.136384 4 C s
124 -1.136171 13 N pz 181 1.129798 17 O s
Vector 191 Occ=0.000000D+00 E= 1.984160D+00
MO Center= 8.1D-03, 4.3D-02, 1.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.897835 19 N px 151 1.823117 15 O s
169 -1.826743 16 N pz 196 -1.816879 18 O s
226 1.569780 20 O s 241 -1.565935 21 O s
122 -1.393824 13 N px 124 1.207299 13 N pz
214 -1.180158 19 N pz 55 1.155670 6 C s
Vector 192 Occ=0.000000D+00 E= 1.993210D+00
MO Center= 1.5D-01, -4.1D-02, -2.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.635070 3 C s 124 -2.437000 13 N pz
136 2.208390 14 O s 181 2.210115 17 O s
167 2.176096 16 N px 151 -1.705126 15 O s
196 -1.706905 18 O s 8 -1.693163 2 C s
38 -1.692255 4 C s 168 -1.647691 16 N py
Vector 193 Occ=0.000000D+00 E= 2.022669D+00
MO Center= 2.3D-01, 2.7D-02, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.811358 8 C dxy 55 0.775136 6 C s
63 0.775249 6 C dyz 85 -0.774168 8 C s
212 0.766757 19 N px 226 -0.622977 20 O s
241 0.624324 21 O s 8 0.569431 2 C s
16 -0.564330 2 C dyz 38 -0.566021 4 C s
Vector 194 Occ=0.000000D+00 E= 2.035041D+00
MO Center= -9.0D-01, 2.9D-02, 1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.823591 19 N px 24 4.740304 3 C px
8 -3.820475 2 C s 38 3.808185 4 C s
226 3.694146 20 O s 241 -3.696929 21 O s
214 -2.978321 19 N pz 26 2.936889 3 C pz
9 2.286644 2 C px 41 1.974305 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.053634D+00
MO Center= 1.1D-03, -2.2D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.426795 4 C s 58 -2.414183 6 C pz
8 2.384752 2 C s 55 -2.263862 6 C s
85 -2.251711 8 C s 73 2.137226 7 C pz
100 2.089619 9 C s 86 2.076815 8 C px
23 -1.647630 3 C s 71 -1.318600 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065457D+00
MO Center= -6.2D-01, 1.4D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876471 3 C dyz 246 0.702857 21 O dxy
26 0.680772 3 C pz 234 -0.606228 20 O dyz
13 -0.572539 2 C dxy 73 0.529146 7 C pz
214 0.525676 19 N pz 28 -0.508606 3 C dxy
100 0.493498 9 C s 213 -0.471275 19 N py
Vector 197 Occ=0.000000D+00 E= 2.083586D+00
MO Center= 3.2D-01, -1.0D-02, -5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.537866 2 C s 38 -2.524824 4 C s
212 1.919641 19 N px 71 -1.867173 7 C px
24 -1.776901 3 C px 56 -1.752061 6 C px
88 -1.713197 8 C pz 226 -1.360073 20 O s
241 1.362287 21 O s 214 1.184844 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.106049D+00
MO Center= 3.0D-01, -1.8D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.446417 7 C pz 70 3.081848 7 C s
100 2.503746 9 C s 86 2.365275 8 C px
55 -2.343556 6 C s 85 -2.343042 8 C s
71 -2.129815 7 C px 121 -2.028679 13 N s
166 -2.033222 16 N s 56 -1.906717 6 C px
Vector 199 Occ=0.000000D+00 E= 2.123652D+00
MO Center= 2.5D-01, -1.6D-02, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.630995 9 C s 70 0.617532 7 C s
107 -0.532122 9 C dyy 16 -0.510035 2 C dyz
63 -0.511781 6 C dyz 43 0.501923 4 C dxy
90 0.491228 8 C dxy 110 0.493331 10 H s
246 0.485262 21 O dxy 102 0.458089 9 C py
Vector 200 Occ=0.000000D+00 E= 2.144992D+00
MO Center= 1.7D-01, 6.3D-02, -2.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.785747 7 C px 88 2.225857 8 C pz
55 1.938403 6 C s 85 -1.918379 8 C s
8 -1.868532 2 C s 38 1.855570 4 C s
56 1.791553 6 C px 73 1.703475 7 C pz
58 -1.406244 6 C pz 28 0.821234 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.174385D+00
MO Center= 4.8D-01, -1.2D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.666485 7 C s 55 -2.120116 6 C s
85 -2.126030 8 C s 73 1.958755 7 C pz
56 -1.342860 6 C px 100 1.345490 9 C s
71 -1.206765 7 C px 23 -1.118702 3 C s
88 1.017924 8 C pz 86 1.002259 8 C px
Vector 202 Occ=0.000000D+00 E= 2.229489D+00
MO Center= 8.3D-01, -1.5D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.900781 7 C s 108 -0.832713 9 C dyz
211 -0.816150 19 N s 78 -0.666168 7 C dyz
26 0.551723 3 C pz 100 -0.470894 9 C s
169 -0.465015 16 N pz 105 0.441700 9 C dxy
110 0.427381 10 H s 75 0.424314 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234538D+00
MO Center= 2.2D-01, 4.7D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.390980 6 C px 121 -2.194445 13 N s
166 2.196410 16 N s 86 1.867276 8 C px
88 1.735942 8 C pz 71 1.631617 7 C px
55 1.031632 6 C s 85 -1.026143 8 C s
73 1.005445 7 C pz 58 0.897928 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.274611D+00
MO Center= 6.6D-01, 4.6D-02, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.567578 7 C px 8 3.501048 2 C s
38 -3.466783 4 C s 88 -3.348016 8 C pz
58 2.779617 6 C pz 56 -2.344637 6 C px
73 -2.202143 7 C pz 55 -2.110505 6 C s
85 2.089708 8 C s 121 -1.770662 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299939D+00
MO Center= -5.0D-01, 1.5D-02, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.353550 2 C s 38 5.373508 4 C s
211 -4.361609 19 N s 26 4.247273 3 C pz
55 -3.259507 6 C s 85 -3.271086 8 C s
39 3.162438 4 C px 11 -3.121087 2 C pz
23 -2.720537 3 C s 24 -2.622905 3 C px
Vector 206 Occ=0.000000D+00 E= 2.328104D+00
MO Center= 5.1D-01, -4.1D-02, -8.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.316197 6 C px 121 -1.208591 13 N s
166 1.197016 16 N s 86 1.122820 8 C px
71 1.086729 7 C px 9 -0.980428 2 C px
88 0.923711 8 C pz 24 -0.874648 3 C px
41 -0.870133 4 C pz 73 0.679203 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.338839D+00
MO Center= -1.1D-02, 6.9D-02, 2.2D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.826917 3 C pz 70 1.821873 7 C s
211 -1.821397 19 N s 23 -1.456775 3 C s
9 -1.144291 2 C px 24 -1.125901 3 C px
38 1.123075 4 C s 8 1.115598 2 C s
39 1.106024 4 C px 214 0.767045 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.374000D+00
MO Center= -1.2D+00, 1.9D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.174272 7 C s 219 -1.113989 19 N dyz
246 0.798587 21 O dxy 31 -0.748144 3 C dyz
231 -0.743066 20 O dxy 216 0.701930 19 N dxy
56 -0.572322 6 C px 88 0.553250 8 C pz
234 -0.514101 20 O dyz 9 -0.496520 2 C px
Vector 209 Occ=0.000000D+00 E= 2.411933D+00
MO Center= 5.4D-01, 1.9D-02, -8.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.790521 13 N s 166 -2.782795 16 N s
70 2.571358 7 C s 211 2.255546 19 N s
86 2.079031 8 C px 26 -2.052827 3 C pz
56 -1.703385 6 C px 122 1.586790 13 N px
55 1.540703 6 C s 85 1.536126 8 C s
Vector 210 Occ=0.000000D+00 E= 2.415757D+00
MO Center= -2.7D-01, 4.4D-02, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.060437 2 C s 38 -2.064741 4 C s
24 -1.851326 3 C px 166 -1.651787 16 N s
121 1.634993 13 N s 86 -1.356534 8 C px
56 -1.333532 6 C px 122 -1.214795 13 N px
26 -1.154197 3 C pz 169 -1.125552 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.466976D+00
MO Center= -2.5D-01, 3.0D-02, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.243673 13 N s 166 -1.245933 16 N s
86 -1.170816 8 C px 58 -1.115356 6 C pz
24 -1.098475 3 C px 41 -0.963946 4 C pz
11 0.789867 2 C pz 26 -0.684824 3 C pz
9 -0.680659 2 C px 93 -0.602794 8 C dyz
Vector 212 Occ=0.000000D+00 E= 2.499942D+00
MO Center= 2.2D-01, 2.0D-02, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.413822 7 C s 88 1.783667 8 C pz
56 -1.696109 6 C px 38 -1.184132 4 C s
8 -1.177103 2 C s 73 1.146049 7 C pz
85 -0.835306 8 C s 55 -0.824079 6 C s
124 -0.822950 13 N pz 167 0.782590 16 N px
Vector 213 Occ=0.000000D+00 E= 2.511600D+00
MO Center= 7.0D-02, 2.3D-02, -9.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.620893 6 C s 85 -2.629017 8 C s
8 2.366443 2 C s 38 -2.364835 4 C s
56 -1.359066 6 C px 88 -1.351112 8 C pz
121 1.156437 13 N s 166 -1.155974 16 N s
169 -1.117428 16 N pz 11 -1.091787 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523107D+00
MO Center= 5.5D-01, -4.7D-02, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.420653 7 C s 56 -1.906951 6 C px
73 1.600835 7 C pz 55 -1.536764 6 C s
85 -1.534353 8 C s 86 1.436193 8 C px
88 1.430035 8 C pz 71 -0.987735 7 C px
58 -0.654025 6 C pz 26 -0.647913 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.538486D+00
MO Center= 4.1D-01, -2.5D-02, -6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.536504 3 C px 71 -1.382226 7 C px
41 1.266920 4 C pz 88 -1.231328 8 C pz
9 1.193952 2 C px 55 -1.024616 6 C s
85 1.025475 8 C s 58 0.967568 6 C pz
26 0.946224 3 C pz 56 -0.903582 6 C px
Vector 216 Occ=0.000000D+00 E= 2.552938D+00
MO Center= 4.0D-01, 1.6D-02, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.895560 3 C px 8 -1.431455 2 C s
38 1.433901 4 C s 9 1.426086 2 C px
41 1.383411 4 C pz 26 1.176445 3 C pz
86 -1.144228 8 C px 56 -1.072449 6 C px
122 -1.048208 13 N px 121 0.988812 13 N s
Vector 217 Occ=0.000000D+00 E= 2.581019D+00
MO Center= -1.3D+00, 2.3D-02, 2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.339332 19 N dxy 246 1.036024 21 O dxy
8 -0.992148 2 C s 38 0.976290 4 C s
234 0.966943 20 O dyz 219 0.828074 19 N dyz
28 -0.611403 3 C dxy 55 -0.575106 6 C s
85 0.574440 8 C s 46 -0.544075 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.594271D+00
MO Center= -6.0D-01, 1.4D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.710971 3 C s 214 2.039101 19 N pz
26 1.412611 3 C pz 41 -1.337855 4 C pz
56 1.269850 6 C px 211 -1.273088 19 N s
212 -1.260315 19 N px 9 1.163091 2 C px
88 -1.077645 8 C pz 100 -1.017450 9 C s
Vector 219 Occ=0.000000D+00 E= 2.620494D+00
MO Center= 8.0D-02, -3.4D-02, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.011178 7 C s 23 3.969440 3 C s
8 -2.953917 2 C s 38 -2.952942 4 C s
56 -2.193933 6 C px 88 2.125910 8 C pz
73 1.914244 7 C pz 26 -1.646728 3 C pz
55 -1.614543 6 C s 85 -1.611215 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688459D+00
MO Center= 2.8D-02, 1.3D-01, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.965444 2 C s 38 -5.968332 4 C s
24 -3.574524 3 C px 55 2.989632 6 C s
85 -2.991292 8 C s 58 2.258071 6 C pz
26 -2.212866 3 C pz 39 -2.105612 4 C px
86 2.085545 8 C px 9 -1.734225 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714620D+00
MO Center= 1.6D-01, 5.2D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.978081 6 C s 85 3.973212 8 C s
70 -3.803224 7 C s 23 3.182949 3 C s
8 -2.778331 2 C s 38 -2.785252 4 C s
121 2.525026 13 N s 166 2.532240 16 N s
73 -2.056521 7 C pz 39 -1.995985 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739366D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.486357 13 N s 166 -3.493542 16 N s
151 -2.518479 15 O s 196 2.519929 18 O s
8 -1.884064 2 C s 38 1.855905 4 C s
24 1.302163 3 C px 136 -1.212358 14 O s
181 1.216735 17 O s 199 1.058516 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.754404D+00
MO Center= -2.1D-01, 2.5D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.525970 6 C s 85 3.523000 8 C s
211 3.389439 19 N s 8 -2.966878 2 C s
38 -2.976557 4 C s 70 -2.300838 7 C s
23 2.110149 3 C s 121 -2.065465 13 N s
166 -2.047039 16 N s 136 2.009821 14 O s
Vector 224 Occ=0.000000D+00 E= 2.764957D+00
MO Center= 6.6D-01, -2.7D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.622237 15 O s 196 2.616691 18 O s
8 -1.865142 2 C s 38 -1.866272 4 C s
211 1.696366 19 N s 124 1.569557 13 N pz
136 -1.327213 14 O s 168 1.323838 16 N py
181 -1.330422 17 O s 123 1.281452 13 N py
Vector 225 Occ=0.000000D+00 E= 2.774127D+00
MO Center= -1.5D+00, 1.0D-02, 2.4D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.463841 19 N px 226 -3.437610 20 O s
241 3.432242 21 O s 214 2.142869 19 N pz
242 1.851140 21 O px 229 1.715041 20 O pz
24 -1.246522 3 C px 232 -1.007613 20 O dxz
245 0.981688 21 O dxx 222 0.897975 20 O s
Vector 226 Occ=0.000000D+00 E= 2.783708D+00
MO Center= 2.4D-01, 1.4D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.287490 14 O s 181 -2.288252 17 O s
8 2.265460 2 C s 38 -2.257001 4 C s
212 1.645845 19 N px 151 -1.612780 15 O s
196 1.612666 18 O s 124 -1.596826 13 N pz
226 -1.458069 20 O s 241 1.459704 21 O s
Vector 227 Occ=0.000000D+00 E= 2.811699D+00
MO Center= -6.4D-01, 1.0D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.724859 3 C s 70 -5.286822 7 C s
55 4.945584 6 C s 85 4.946309 8 C s
211 -4.604620 19 N s 8 -4.235929 2 C s
38 -4.238131 4 C s 73 -2.505253 7 C pz
86 -2.251458 8 C px 39 -2.164044 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874359D+00
MO Center= 3.1D-01, 5.5D-02, -4.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.451326 3 C s 8 -3.899620 2 C s
38 -3.902649 4 C s 55 2.861306 6 C s
85 2.861131 8 C s 39 -2.065062 4 C px
58 1.924888 6 C pz 11 1.859703 2 C pz
86 -1.766647 8 C px 73 -1.464398 7 C pz
Vector 229 Occ=0.000000D+00 E= 2.896008D+00
MO Center= 3.1D-01, -5.1D-02, -5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.504286 4 C s 8 1.445858 2 C s
24 -0.892796 3 C px 172 0.893371 16 N dxz
129 0.817366 13 N dyz 212 0.773900 19 N px
171 0.769475 16 N dxy 88 -0.740126 8 C pz
55 0.703395 6 C s 125 -0.682082 13 N dxx
Vector 230 Occ=0.000000D+00 E= 2.900990D+00
MO Center= -9.0D-01, 1.8D-02, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.141580 6 C s 85 6.148585 8 C s
70 -5.663519 7 C s 8 -5.081277 2 C s
38 -5.065364 4 C s 23 4.324844 3 C s
39 -3.340786 4 C px 73 -3.203944 7 C pz
11 3.078456 2 C pz 26 -2.941582 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.996345D+00
MO Center= -1.9D-01, 6.4D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.718412 2 C s 38 -1.711785 4 C s
71 -1.330730 7 C px 88 -1.289845 8 C pz
58 1.008473 6 C pz 56 -0.938167 6 C px
24 -0.858560 3 C px 73 -0.820197 7 C pz
172 -0.787652 16 N dxz 91 0.711968 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005452D+00
MO Center= -1.9D-01, -3.7D-02, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.333872 7 C s 23 3.177154 3 C s
55 1.601450 6 C s 85 1.598962 8 C s
56 1.383437 6 C px 73 -1.259823 7 C pz
8 -1.176188 2 C s 38 -1.178630 4 C s
211 -1.152158 19 N s 86 -1.127051 8 C px
Vector 233 Occ=0.000000D+00 E= 3.074408D+00
MO Center= -2.2D-01, 9.1D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.319982 3 C px 41 1.295065 4 C pz
9 1.211341 2 C px 88 -1.216385 8 C pz
56 -1.112031 6 C px 71 -1.108611 7 C px
91 1.082643 8 C dxz 44 1.056431 4 C dxz
26 0.818648 3 C pz 73 -0.683211 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.270834D+00
MO Center= -1.3D-01, 1.9D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910771 2 C s 38 2.911329 4 C s
23 -2.753191 3 C s 55 -2.703217 6 C s
85 -2.704186 8 C s 70 2.076389 7 C s
73 1.671942 7 C pz 39 1.649108 4 C px
86 1.622947 8 C px 58 -1.485445 6 C pz
Vector 235 Occ=0.000000D+00 E= 3.550369D+00
MO Center= -4.9D-01, 1.2D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.779858 20 O s 241 2.779712 21 O s
136 2.661472 14 O s 181 2.661158 17 O s
196 1.494868 18 O s 151 1.486917 15 O s
55 -1.369044 6 C s 85 -1.369366 8 C s
211 -1.264412 19 N s 214 -1.251115 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588660D+00
MO Center= 6.8D-01, -4.4D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.018119 15 O s 196 -3.027515 18 O s
136 2.989482 14 O s 181 -2.984381 17 O s
121 -1.619112 13 N s 166 1.621069 16 N s
122 -1.479071 13 N px 169 -1.241134 16 N pz
58 -1.000911 6 C pz 86 -0.981373 8 C px
Vector 237 Occ=0.000000D+00 E= 3.635798D+00
MO Center= -2.5D-01, 2.2D-02, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.941390 20 O s 241 2.945990 21 O s
136 -2.304518 14 O s 181 -2.290509 17 O s
151 -2.079361 15 O s 196 -2.079900 18 O s
211 -1.980716 19 N s 121 1.875792 13 N s
166 1.871940 16 N s 214 -1.089126 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.722551D+00
MO Center= -4.3D-01, -1.1D-03, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.919654 19 N s 226 -2.429184 20 O s
241 -2.420109 21 O s 121 1.786760 13 N s
166 1.786826 16 N s 58 1.546357 6 C pz
86 -1.355928 8 C px 8 -1.338366 2 C s
38 -1.340943 4 C s 11 1.124371 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.725140D+00
MO Center= 6.3D-01, -1.7D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.334377 17 O s 136 4.277418 14 O s
196 4.239220 18 O s 151 -4.184891 15 O s
124 -2.448123 13 N pz 167 -2.016686 16 N px
168 1.749171 16 N py 123 -1.632692 13 N py
169 1.335246 16 N pz 182 -1.188389 17 O px
Vector 240 Occ=0.000000D+00 E= 3.741846D+00
MO Center= 7.2D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.388283 15 O s 196 4.321269 18 O s
136 -3.967787 14 O s 181 -3.910106 17 O s
124 2.387538 13 N pz 167 -1.816932 16 N px
168 1.675238 16 N py 123 1.625282 13 N py
169 1.457353 16 N pz 73 -1.154533 7 C pz
Vector 241 Occ=0.000000D+00 E= 3.800729D+00
MO Center= 6.2D-02, 7.4D-03, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.398596 20 O s 241 -3.398279 21 O s
121 3.001256 13 N s 166 -3.002073 16 N s
212 -2.460037 19 N px 86 -2.366387 8 C px
24 1.895137 3 C px 56 -1.902465 6 C px
8 -1.697272 2 C s 38 1.696459 4 C s
Vector 242 Occ=0.000000D+00 E= 3.848341D+00
MO Center= -8.1D-01, 4.5D-03, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.865797 19 N s 26 -3.009304 3 C pz
121 -1.979261 13 N s 166 -1.973537 16 N s
214 -1.956651 19 N pz 86 1.945408 8 C px
24 1.864405 3 C px 70 1.793911 7 C s
73 1.650943 7 C pz 56 -1.635550 6 C px
Vector 243 Occ=0.000000D+00 E= 3.881891D+00
MO Center= -1.3D+00, 3.7D-02, 2.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.845489 20 O s 241 -6.846587 21 O s
212 -5.038902 19 N px 24 3.806988 3 C px
214 -3.114681 19 N pz 26 2.359264 3 C pz
242 -2.275117 21 O px 229 -2.149810 20 O pz
41 2.084975 4 C pz 9 1.862506 2 C px
Vector 244 Occ=0.000000D+00 E= 3.957863D+00
MO Center= -4.2D-02, 2.2D-02, 7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358790 7 C s 4 1.308603 2 C s
34 1.308663 4 C s 51 1.140972 6 C s
81 1.140562 8 C s 19 1.122431 3 C s
77 -0.841835 7 C dyy 74 -0.806095 7 C dxx
79 -0.798501 7 C dzz 15 -0.780017 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.008711D+00
MO Center= -2.1D-01, 1.9D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755896 2 C s 34 -1.748074 4 C s
12 -1.158111 2 C dxx 47 1.119410 4 C dzz
51 -1.117870 6 C s 81 1.114901 8 C s
42 1.100291 4 C dxx 15 -1.085039 2 C dyy
45 1.080251 4 C dyy 17 -1.071972 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016349D+00
MO Center= 1.4D-01, 1.3D-02, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.819713 7 C s 19 -1.397893 3 C s
74 -1.139062 7 C dxx 79 -1.136119 7 C dzz
77 -1.095243 7 C dyy 196 -1.025178 18 O s
151 -1.018938 15 O s 34 -0.988810 4 C s
4 -0.975131 2 C s 8 -0.952473 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170536D+00
MO Center= 1.0D+00, -1.0D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.123908 9 C s 96 2.206553 9 C s
109 -1.607118 9 C dzz 104 -1.568960 9 C dxx
107 -1.575563 9 C dyy 73 1.443095 7 C pz
56 -1.280666 6 C px 70 1.236835 7 C s
26 -1.225315 3 C pz 151 -1.197136 15 O s
Vector 248 Occ=0.000000D+00 E= 4.253861D+00
MO Center= 7.6D-02, 2.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.880169 2 C s 38 -1.878143 4 C s
51 1.667687 6 C s 81 -1.667415 8 C s
55 1.337729 6 C s 85 -1.337566 8 C s
94 1.307100 8 C dzz 64 -1.299977 6 C dzz
59 -1.269645 6 C dxx 89 1.260764 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.305855D+00
MO Center= -4.0D-02, 2.3D-02, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.977279 3 C s 19 1.729615 3 C s
8 -1.709141 2 C s 38 -1.710257 4 C s
70 1.706528 7 C s 66 1.409091 7 C s
27 -1.401733 3 C dxx 32 -1.365674 3 C dzz
26 -1.261970 3 C pz 100 -1.237121 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600274D+00
MO Center= 1.4D-02, 2.0D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.164282 2 C s 23 -3.162376 3 C s
38 3.164146 4 C s 70 3.161136 7 C s
55 -3.107936 6 C s 85 -3.107094 8 C s
39 1.431774 4 C px 26 1.303881 3 C pz
11 -1.251789 2 C pz 86 1.172343 8 C px
center of mass
--------------
x = -0.03235828 y = 0.01389034 z = 0.05276546
moments of inertia (a.u.)
------------------
3462.864815136113 189.934492014879 87.030947565392
189.934492014879 6610.837451754362 -53.892949606455
87.030947565392 -53.892949606455 3362.875747256078
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 0.312398 0.336246 0.336246 -0.360093
1 0 1 0 0.009267 -0.862350 -0.862350 1.733968
1 0 0 1 -0.502397 -0.577224 -0.577224 0.652050
2 2 0 0 -77.422151 -868.247588 -868.247588 1659.073026
2 1 1 0 1.723561 48.726548 48.726548 -95.729535
2 1 0 1 -2.227353 30.075808 30.075808 -62.378969
2 0 2 0 -64.798671 -60.678596 -60.678596 56.558522
2 0 1 1 -1.636440 -14.215178 -14.215178 26.793915
2 0 0 2 -75.422439 -901.648741 -901.648741 1727.875043
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.058636 -0.048568 4.441043 0.000212 0.000147 0.000557
2 C 1.076920 -0.029250 2.625547 -0.000023 -0.000487 -0.000053
3 C -1.552431 0.049665 2.512891 -0.000404 -0.000386 0.000612
4 C -2.825449 0.168283 0.211160 -0.000005 -0.000496 -0.000081
5 H -4.883986 0.303484 0.145780 -0.000579 0.000201 0.000070
6 C -1.397966 0.127183 -2.010352 -0.000386 -0.000009 -0.000685
7 C 1.279786 0.009882 -2.068004 0.000406 0.001374 -0.000444
8 C 2.424707 -0.065767 0.354693 0.000775 -0.000053 -0.000029
9 C 2.779370 0.048656 -4.486034 -0.000317 -0.000301 0.000628
10 H 3.099664 -1.898833 -5.160717 0.000056 -0.000239 -0.000119
11 H 1.762267 1.053090 -5.990949 -0.000103 -0.000126 -0.000280
12 H 4.647405 0.908413 -4.203588 0.000341 -0.000134 0.000015
13 N 5.216416 -0.216876 0.633664 -0.000205 0.000245 -0.000037
14 O 6.153356 0.892892 2.466711 0.000039 -0.000105 -0.000432
15 O 6.391998 -1.485588 -0.943823 -0.000057 0.000110 0.000352
16 N -2.898288 0.192152 -4.385110 0.000170 0.000199 0.000219
17 O -4.870252 1.449059 -4.350899 0.000343 -0.000136 -0.000248
18 O -2.105546 -1.058406 -6.198227 -0.000431 0.000130 0.000214
19 N -3.026561 0.056978 4.896391 -0.000320 0.000082 0.000430
20 O -1.812939 -0.032307 6.894404 0.000246 -0.000012 -0.000332
21 O -5.355951 0.151686 4.702643 0.000240 -0.000004 -0.000356
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 13.35 |
----------------------------------------
| WALL | 0.03 | 13.37 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -884.15711580 -5.8D-05 0.00061 0.00020 0.01240 0.03792 1073.5
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09223 0.00059
2 Stretch 2 3 1.39329 0.00050
3 Stretch 2 8 1.39753 0.00053
4 Stretch 3 4 1.39332 0.00050
5 Stretch 3 19 1.48304 -0.00031
6 Stretch 4 5 1.09223 0.00059
7 Stretch 4 6 1.39752 0.00050
8 Stretch 6 7 1.41869 0.00061
9 Stretch 6 16 1.48685 -0.00020
10 Stretch 7 8 1.41855 0.00038
11 Stretch 7 9 1.50580 -0.00023
12 Stretch 8 13 1.48682 -0.00025
13 Stretch 9 10 1.10375 0.00027
14 Stretch 9 11 1.09837 0.00019
15 Stretch 9 12 1.09841 0.00025
16 Stretch 13 14 1.23759 -0.00037
17 Stretch 13 15 1.23878 -0.00032
18 Stretch 16 17 1.23760 -0.00037
19 Stretch 16 18 1.23874 -0.00038
20 Stretch 19 20 1.23797 -0.00016
21 Stretch 19 21 1.23793 -0.00021
22 Bend 1 2 3 120.85719 -0.00004
23 Bend 1 2 8 120.89481 0.00005
24 Bend 2 3 4 121.43847 0.00004
25 Bend 2 3 19 119.27290 -0.00003
26 Bend 2 8 7 123.96962 0.00000
27 Bend 2 8 13 114.98907 0.00010
28 Bend 3 2 8 118.24661 -0.00002
29 Bend 3 4 5 120.85379 -0.00003
30 Bend 3 4 6 118.24995 -0.00003
31 Bend 3 19 20 116.96144 -0.00016
32 Bend 3 19 21 116.96380 -0.00015
33 Bend 4 3 19 119.27816 -0.00001
34 Bend 4 6 7 123.96248 -0.00007
35 Bend 4 6 16 114.95936 -0.00003
36 Bend 5 4 6 120.89483 0.00006
37 Bend 6 7 8 114.10397 0.00007
38 Bend 6 7 9 122.95937 0.00010
39 Bend 6 16 17 116.76272 0.00007
40 Bend 6 16 18 117.48084 0.00013
41 Bend 7 6 16 121.07587 0.00009
42 Bend 7 8 13 121.03901 -0.00010
43 Bend 7 9 10 110.06416 -0.00005
44 Bend 7 9 11 111.37492 0.00010
45 Bend 7 9 12 111.36361 0.00006
46 Bend 8 7 9 122.90765 -0.00016
47 Bend 8 13 14 116.76702 0.00010
48 Bend 8 13 15 117.46509 0.00004
49 Bend 10 9 11 107.01104 -0.00009
50 Bend 10 9 12 107.01107 -0.00008
51 Bend 11 9 12 109.82937 0.00003
52 Bend 14 13 15 125.74340 -0.00014
53 Bend 17 16 18 125.73125 -0.00019
54 Bend 20 19 21 126.07476 0.00031
55 Torsion 1 2 3 4 177.62166 -0.00009
56 Torsion 1 2 3 19 -1.19317 -0.00002
57 Torsion 1 2 8 7 -178.61473 0.00001
58 Torsion 1 2 8 13 1.93304 0.00003
59 Torsion 2 3 4 5 -177.60141 0.00009
60 Torsion 2 3 4 6 1.96709 0.00005
61 Torsion 2 3 19 20 -0.64499 -0.00004
62 Torsion 2 3 19 21 179.35793 -0.00003
63 Torsion 2 8 7 6 -0.02169 0.00010
64 Torsion 2 8 7 9 178.07057 0.00025
65 Torsion 2 8 13 14 -34.57809 -0.00010
66 Torsion 2 8 13 15 143.72621 -0.00007
67 Torsion 3 2 8 7 0.96027 -0.00004
68 Torsion 3 2 8 13 -178.49195 -0.00001
69 Torsion 3 4 6 7 -0.98883 0.00003
70 Torsion 3 4 6 16 178.46511 0.00001
71 Torsion 4 3 2 8 -1.95352 -0.00004
72 Torsion 4 3 19 20 -179.48571 0.00003
73 Torsion 4 3 19 21 0.51721 0.00003
74 Torsion 4 6 7 8 0.03633 -0.00010
75 Torsion 4 6 7 9 -178.05481 -0.00024
76 Torsion 4 6 16 17 34.58510 0.00009
77 Torsion 4 6 16 18 -143.69522 0.00011
78 Torsion 5 4 3 19 1.21336 0.00002
79 Torsion 5 4 6 7 178.57948 -0.00001
80 Torsion 5 4 6 16 -1.96658 -0.00004
81 Torsion 6 4 3 19 -179.21814 -0.00002
82 Torsion 6 7 8 13 179.39885 0.00008
83 Torsion 6 7 9 10 -91.05707 0.00008
84 Torsion 6 7 9 11 27.45969 0.00001
85 Torsion 6 7 9 12 150.43323 0.00017
86 Torsion 7 6 16 17 -145.94370 0.00007
87 Torsion 7 6 16 18 35.77598 0.00009
88 Torsion 7 8 13 14 145.95211 -0.00008
89 Torsion 7 8 13 15 -35.74359 -0.00005
90 Torsion 8 2 3 19 179.23166 0.00003
91 Torsion 8 7 6 16 -179.38565 -0.00007
92 Torsion 8 7 9 10 91.01843 -0.00008
93 Torsion 8 7 9 11 -150.46481 -0.00015
94 Torsion 8 7 9 12 -27.49127 0.00001
95 Torsion 9 7 6 16 2.52321 -0.00022
96 Torsion 9 7 8 13 -2.50890 0.00023
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1075.2
Time prior to 1st pass: 1075.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1570575183 -1.98D+03 1.08D-04 2.57D-04 1083.4
d= 0,ls=0.0,diis 2 -884.1571237507 -6.62D-05 2.73D-05 1.33D-05 1091.8
d= 0,ls=0.0,diis 3 -884.1571186271 5.12D-06 2.60D-05 6.44D-05 1100.4
d= 0,ls=0.0,diis 4 -884.1571231559 -4.53D-06 1.26D-05 1.95D-05 1108.9
d= 0,ls=0.0,diis 5 -884.1571249866 -1.83D-06 3.57D-06 2.29D-06 1117.1
d= 0,ls=0.0,diis 6 -884.1571252199 -2.33D-07 7.73D-07 3.32D-08 1125.2
Total DFT energy = -884.157125219935
One electron energy = -3374.781777279110
Coulomb energy = 1509.685066391921
Exchange-Corr. energy = -110.753963509500
Nuclear repulsion energy = 1091.693549176754
Numeric. integr. density = 116.000005382905
Total iterative time = 49.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883549D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992454 18 O s 192 0.026904 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883546D+01
MO Center= 3.4D+00, -7.9D-01, -5.0D-01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992454 15 O s 147 0.026905 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883465D+01
MO Center= -2.6D+00, 7.6D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992514 17 O s 177 0.026929 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883462D+01
MO Center= 3.3D+00, 4.6D-01, 1.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992514 14 O s 132 0.026929 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883118D+01
MO Center= -2.8D+00, 8.3D-02, 2.5D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992398 21 O s 237 0.026810 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883117D+01
MO Center= -9.6D-01, -1.4D-02, 3.6D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992399 20 O s 222 0.026814 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425772D+01
MO Center= -1.5D+00, 9.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992474 16 N s 162 0.036266 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425771D+01
MO Center= 2.8D+00, -1.2D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992474 13 N s 117 0.036266 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425529D+01
MO Center= -1.6D+00, 3.3D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036293 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001064D+01
MO Center= 1.2D+00, -3.4D-02, 1.6D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.982668 8 C s 50 0.137760 6 C s
81 0.052594 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001062D+01
MO Center= -7.0D-01, 6.4D-02, -1.0D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.982697 6 C s 80 -0.137974 8 C s
51 0.052581 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000539D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992368 3 C s 19 0.053269 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000094D+01
MO Center= 6.8D-01, 3.9D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992291 7 C s 66 0.053198 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979256D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992218 4 C s 34 0.053740 4 C s
38 -0.025138 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979245D+00
MO Center= 5.7D-01, -1.5D-02, 1.4D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992219 2 C s 4 0.053744 2 C s
8 -0.025293 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935755D+00
MO Center= 1.5D+00, 2.8D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053794 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153216D+00
MO Center= 2.6D-01, 6.4D-04, -1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.270096 16 N s 117 0.226767 13 N s
166 0.182731 16 N s 177 0.178161 17 O s
192 0.177728 18 O s 121 0.151688 13 N s
132 0.149502 14 O s 147 0.149045 15 O s
196 0.147978 18 O s 181 0.143821 17 O s
Vector 18 Occ=2.000000D+00 E=-1.153111D+00
MO Center= 1.1D+00, -4.0D-02, -8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.268940 13 N s 162 -0.225386 16 N s
121 0.191698 13 N s 132 0.178030 14 O s
147 0.177785 15 O s 166 -0.162407 16 N s
177 -0.149279 17 O s 192 -0.149167 18 O s
136 0.147179 14 O s 151 0.147418 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149864D+00
MO Center= -1.7D+00, 3.4D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352831 19 N s 211 0.241581 19 N s
222 0.232219 20 O s 237 0.232250 21 O s
226 0.189929 20 O s 241 0.189956 21 O s
206 -0.164241 19 N s 238 0.129970 21 O px
225 -0.109977 20 O pz 221 -0.105827 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918826D-01
MO Center= -1.9D-01, 2.1D-02, -1.7D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.259628 17 O s 192 -0.260366 18 O s
196 -0.249233 18 O s 181 0.247566 17 O s
163 -0.179457 16 N px 132 0.177101 14 O s
147 -0.177360 15 O s 151 -0.170172 15 O s
136 0.169115 14 O s 164 0.159900 16 N py
Vector 21 Occ=2.000000D+00 E=-9.917579D-01
MO Center= 1.6D+00, -6.9D-02, -5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.260873 15 O s 132 0.259277 14 O s
151 -0.248585 15 O s 136 0.246691 14 O s
120 0.221059 13 N pz 192 0.178005 18 O s
177 -0.176676 17 O s 196 0.169228 18 O s
181 -0.167859 17 O s 119 0.151672 13 N py
Vector 22 Occ=2.000000D+00 E=-9.888700D-01
MO Center= -1.8D+00, 3.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314493 20 O s 241 -0.314476 21 O s
222 0.312804 20 O s 237 -0.312785 21 O s
208 0.277195 19 N px 210 0.171484 19 N pz
221 -0.141380 20 O s 236 0.141371 21 O s
238 -0.128475 21 O px 225 -0.118208 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.676046D-01
MO Center= -3.5D-02, 2.0D-02, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184384 6 C s 81 0.184313 8 C s
66 0.176978 7 C s 19 0.175681 3 C s
4 0.161213 2 C s 34 0.161240 4 C s
55 0.130541 6 C s 85 0.130534 8 C s
23 0.124066 3 C s 50 -0.095672 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922572D-01
MO Center= -3.0D-01, 2.0D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262969 3 C s 66 -0.192097 7 C s
210 -0.163581 19 N pz 23 0.161640 3 C s
18 -0.131843 3 C s 70 -0.119007 7 C s
211 0.114721 19 N s 51 -0.110392 6 C s
81 -0.109201 8 C s 4 0.102089 2 C s
Vector 25 Occ=2.000000D+00 E=-7.876617D-01
MO Center= 2.3D-01, 1.4D-02, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227227 6 C s 81 -0.227888 8 C s
118 0.180165 13 N px 165 0.151944 16 N pz
4 -0.149599 2 C s 34 0.150051 4 C s
55 0.140798 6 C s 85 -0.141234 8 C s
50 -0.113295 6 C s 80 0.113623 8 C s
Vector 26 Occ=2.000000D+00 E=-7.157407D-01
MO Center= 5.5D-01, 2.5D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243220 9 C s 100 0.229975 9 C s
66 0.184731 7 C s 70 0.167490 7 C s
95 -0.129484 9 C s 52 0.119563 6 C px
210 -0.116462 19 N pz 211 0.115078 19 N s
118 0.111484 13 N px 84 -0.106994 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.836028D-01
MO Center= -2.2D-01, 9.3D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187019 19 N s 118 -0.176223 13 N px
210 -0.175987 19 N pz 82 0.171487 8 C px
22 0.164772 3 C pz 121 0.159297 13 N s
166 0.159630 16 N s 54 -0.153220 6 C pz
207 0.151383 19 N s 165 0.148576 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729195D-01
MO Center= -1.1D-01, 6.1D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236094 2 C s 34 -0.235888 4 C s
8 0.227612 2 C s 38 -0.227412 4 C s
20 0.170068 3 C px 121 -0.165473 13 N s
166 0.165156 16 N s 54 -0.160822 6 C pz
118 0.138983 13 N px 82 -0.134279 8 C px
Vector 29 Occ=2.000000D+00 E=-6.340204D-01
MO Center= 4.8D-01, 2.7D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278401 9 C s 96 0.246757 9 C s
211 -0.190547 19 N s 66 -0.161305 7 C s
69 -0.159207 7 C pz 52 -0.155723 6 C px
8 0.151739 2 C s 38 0.151699 4 C s
70 -0.146748 7 C s 84 0.133464 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604422D-01
MO Center= 4.7D-01, 3.6D-02, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.261889 13 N s 166 -0.262837 16 N s
136 -0.238359 14 O s 181 0.239095 17 O s
67 -0.193141 7 C px 196 0.189266 18 O s
151 -0.188239 15 O s 117 0.168383 13 N s
162 -0.169010 16 N s 55 0.164120 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561485D-01
MO Center= -2.1D-01, -5.5D-02, 3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245229 19 N s 151 0.201325 15 O s
196 0.200571 18 O s 226 -0.197848 20 O s
241 -0.198009 21 O s 121 -0.191255 13 N s
166 -0.190110 16 N s 5 0.179990 2 C px
37 -0.169216 4 C pz 19 -0.159384 3 C s
Vector 32 Occ=2.000000D+00 E=-5.284491D-01
MO Center= -7.7D-01, 4.9D-02, 1.3D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267383 20 O s 241 0.267173 21 O s
211 -0.228515 19 N s 210 -0.187069 19 N pz
238 -0.180530 21 O px 223 0.173899 20 O px
136 0.155796 14 O s 181 0.155747 17 O s
222 0.148756 20 O s 237 0.148677 21 O s
Vector 33 Occ=2.000000D+00 E=-5.220234D-01
MO Center= 2.8D-01, -4.9D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.178502 13 N py 164 -0.177406 16 N py
20 0.162980 3 C px 120 -0.162609 13 N pz
37 -0.161571 4 C pz 84 -0.158242 8 C pz
52 -0.147784 6 C px 165 0.143441 16 N pz
5 -0.142244 2 C px 149 0.140562 15 O py
Vector 34 Occ=2.000000D+00 E=-5.085732D-01
MO Center= 2.8D-01, -5.8D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.237557 13 N py 164 0.223169 16 N py
163 0.192285 16 N px 134 0.158052 14 O py
150 -0.157133 15 O pz 179 0.156677 17 O py
120 -0.151772 13 N pz 209 0.142149 19 N py
193 0.133162 18 O px 123 0.122495 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024408D-01
MO Center= -1.4D+00, 4.6D-02, 2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.469513 19 N py 213 0.242485 19 N py
239 0.237156 21 O py 224 0.234673 20 O py
21 0.128589 3 C py 243 0.121536 21 O py
228 0.120337 20 O py 163 -0.072024 16 N px
181 -0.061388 17 O s 25 0.060616 3 C py
Vector 36 Occ=2.000000D+00 E=-4.987454D-01
MO Center= 2.1D-01, 1.8D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239256 13 N px 165 0.197891 16 N pz
82 -0.182699 8 C px 7 -0.173019 2 C pz
54 -0.168657 6 C pz 136 -0.144270 14 O s
181 0.143691 17 O s 163 0.140032 16 N px
35 -0.132950 4 C px 151 -0.132961 15 O s
Vector 37 Occ=2.000000D+00 E=-4.928930D-01
MO Center= 2.0D-02, 1.0D-01, -4.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.198439 16 N py 181 -0.192008 17 O s
136 -0.191010 14 O s 119 0.186294 13 N py
135 -0.173643 14 O pz 178 0.165971 17 O px
118 0.160089 13 N px 23 -0.159134 3 C s
5 0.158272 2 C px 165 -0.138775 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.889170D-01
MO Center= 4.8D-01, -4.2D-02, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267803 13 N py 164 -0.265876 16 N py
151 0.202731 15 O s 196 -0.202914 18 O s
178 -0.181670 17 O px 136 -0.180688 14 O s
181 0.179703 17 O s 195 0.176772 18 O pz
150 -0.156241 15 O pz 135 -0.155199 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794455D-01
MO Center= 2.1D-01, -8.1D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.199785 15 O s 196 0.199484 18 O s
120 0.190252 13 N pz 8 -0.163848 2 C s
38 -0.163928 4 C s 35 0.158367 4 C px
7 -0.150348 2 C pz 136 -0.149412 14 O s
181 -0.149648 17 O s 195 -0.145632 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733036D-01
MO Center= -1.0D+00, 2.8D-02, 1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.276761 20 O s 238 -0.276012 21 O px
241 0.277031 21 O s 208 0.262247 19 N px
225 -0.258300 20 O pz 210 0.161962 19 N pz
120 0.152743 13 N pz 222 -0.139578 20 O s
237 0.139739 21 O s 163 0.136239 16 N px
Vector 41 Occ=2.000000D+00 E=-4.646293D-01
MO Center= 3.3D-01, 9.4D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.184943 7 C s 99 0.167857 9 C pz
120 0.154158 13 N pz 210 0.151893 19 N pz
7 0.147891 2 C pz 151 0.146316 15 O s
196 0.146508 18 O s 136 -0.134351 14 O s
181 -0.134502 17 O s 66 0.130490 7 C s
Vector 42 Occ=2.000000D+00 E=-4.540342D-01
MO Center= -2.5D-02, 5.8D-02, 5.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.192329 13 N pz 84 -0.176565 8 C pz
163 0.170262 16 N px 37 -0.163612 4 C pz
67 0.162431 7 C px 238 0.163119 21 O px
52 -0.150291 6 C px 179 0.147523 17 O py
41 -0.146323 4 C pz 208 -0.146643 19 N px
Vector 43 Occ=2.000000D+00 E=-4.162493D-01
MO Center= 8.9D-01, -8.9D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322641 9 C py 68 0.247027 7 C py
110 -0.179868 10 H s 102 0.160761 9 C py
53 0.144865 6 C py 83 0.143928 8 C py
72 0.126763 7 C py 111 -0.122464 10 H s
6 0.099877 2 C py 36 0.098182 4 C py
Vector 44 Occ=2.000000D+00 E=-4.036896D-01
MO Center= -1.3D-01, 7.5D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254439 4 C px 5 0.246697 2 C px
20 -0.237300 3 C px 97 0.172197 9 C px
1 0.165713 1 H s 48 -0.165687 5 H s
7 0.161942 2 C pz 9 0.147723 2 C px
37 0.148110 4 C pz 22 -0.146798 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.879080D-01
MO Center= 6.2D-01, 4.3D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314671 7 C pz 99 -0.291014 9 C pz
84 -0.200851 8 C pz 67 -0.194344 7 C px
7 0.193072 2 C pz 52 0.180435 6 C px
97 0.181127 9 C px 103 -0.161376 9 C pz
35 -0.148039 4 C px 37 0.134511 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760213D-01
MO Center= 3.0D-01, -7.9D-02, -5.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.275110 9 C py 21 -0.227775 3 C py
6 -0.209828 2 C py 36 -0.210151 4 C py
110 -0.173932 10 H s 53 -0.151220 6 C py
83 -0.151099 8 C py 102 0.141192 9 C py
25 -0.129125 3 C py 111 -0.127123 10 H s
Vector 47 Occ=2.000000D+00 E=-3.752408D-01
MO Center= 1.0D+00, 1.5D-01, -1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308170 9 C px 114 0.198621 12 H s
112 -0.195378 11 H s 99 0.190392 9 C pz
115 0.160424 12 H s 113 -0.157436 11 H s
84 0.151501 8 C pz 101 0.149967 9 C px
35 -0.149188 4 C px 67 -0.136219 7 C px
Vector 48 Occ=2.000000D+00 E=-3.071818D-01
MO Center= -1.2D-01, 5.0D-02, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268480 8 C py 53 -0.266609 6 C py
6 0.246367 2 C py 36 -0.243608 4 C py
10 0.167844 2 C py 40 -0.167097 4 C py
87 0.165663 8 C py 57 -0.164288 6 C py
180 -0.155867 17 O pz 224 0.144290 20 O py
Vector 49 Occ=2.000000D+00 E=-3.010896D-01
MO Center= 7.2D-01, -4.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.271351 15 O py 134 0.265194 14 O py
179 0.262908 17 O py 194 -0.262339 18 O py
150 0.202053 15 O pz 193 -0.201733 18 O px
153 -0.191240 15 O py 198 -0.185446 18 O py
138 0.183234 14 O py 183 0.181390 17 O py
Vector 50 Occ=2.000000D+00 E=-2.973295D-01
MO Center= 7.2D-01, -2.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.274860 15 O py 194 0.270936 18 O py
134 0.263012 14 O py 179 -0.255375 17 O py
135 -0.197642 14 O pz 153 -0.190781 15 O py
198 0.188470 18 O py 138 0.184281 14 O py
183 -0.178716 17 O py 178 -0.174087 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951291D-01
MO Center= -1.6D+00, 2.9D-02, 2.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449961 20 O py 239 -0.450139 21 O py
228 0.312994 20 O py 243 -0.313151 21 O py
83 -0.091831 8 C py 53 0.090893 6 C py
87 -0.072036 8 C py 57 0.071630 6 C py
6 -0.069718 2 C py 150 -0.069973 15 O pz
Vector 52 Occ=2.000000D+00 E=-2.924369D-01
MO Center= 1.1D-01, -1.1D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.239346 3 C py 68 -0.209757 7 C py
148 -0.197553 15 O px 193 0.158599 18 O px
25 0.148549 3 C py 53 -0.144192 6 C py
240 -0.143874 21 O pz 72 -0.143133 7 C py
23 -0.139163 3 C s 83 -0.139012 8 C py
Vector 53 Occ=2.000000D+00 E=-2.892201D-01
MO Center= -7.1D-02, 1.4D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.262276 14 O px 180 -0.262530 17 O pz
21 0.219059 3 C py 137 0.178510 14 O px
184 -0.177648 17 O pz 68 -0.163536 7 C py
148 0.156995 15 O px 240 0.156543 21 O pz
195 -0.153478 18 O pz 25 0.152629 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790182D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.329255 21 O pz 225 0.287311 20 O pz
23 0.256701 3 C s 244 0.226208 21 O pz
223 -0.224622 20 O px 133 -0.202822 14 O px
229 0.201711 20 O pz 180 0.190807 17 O pz
22 0.170382 3 C pz 238 -0.157063 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774156D-01
MO Center= 6.8D-01, -9.9D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.309228 15 O px 133 0.271921 14 O px
180 0.231002 17 O pz 193 0.230505 18 O px
195 0.229746 18 O pz 152 0.220380 15 O px
137 0.192591 14 O px 199 0.168156 18 O pz
82 0.167078 8 C px 184 0.161995 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638269D-01
MO Center= 6.6D-01, -1.7D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.287732 18 O px 148 0.284086 15 O px
180 0.243729 17 O pz 133 -0.197221 14 O px
197 -0.197758 18 O px 152 0.191169 15 O px
150 0.189940 15 O pz 184 0.163022 17 O pz
195 -0.163118 18 O pz 68 -0.149955 7 C py
Vector 57 Occ=2.000000D+00 E=-2.634424D-01
MO Center= -1.7D+00, 3.8D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.468899 21 O pz 223 0.451801 20 O px
244 0.315403 21 O pz 227 0.309009 20 O px
225 -0.150458 20 O pz 8 -0.128804 2 C s
38 0.126262 4 C s 88 0.121172 8 C pz
41 -0.104248 4 C pz 9 -0.096189 2 C px
Vector 58 Occ=2.000000D+00 E=-2.580912D-01
MO Center= 5.4D-01, 6.6D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.300230 17 O pz 133 0.276032 14 O px
193 -0.246998 18 O px 148 -0.210807 15 O px
184 0.203245 17 O pz 137 0.185616 14 O px
150 -0.182019 15 O pz 134 -0.173078 14 O py
197 -0.166910 18 O px 179 0.156465 17 O py
Vector 59 Occ=0.000000D+00 E=-1.506244D-01
MO Center= -5.2D-01, 1.7D-02, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.306664 19 N py 68 0.301028 7 C py
72 0.278308 7 C py 224 -0.267952 20 O py
239 -0.268082 21 O py 228 -0.223321 20 O py
243 -0.223411 21 O py 213 0.215320 19 N py
25 0.182988 3 C py 10 -0.163850 2 C py
Vector 60 Occ=0.000000D+00 E=-1.476276D-01
MO Center= 3.3D-01, -1.5D-02, -5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.247833 4 C py 6 0.246390 2 C py
10 0.246700 2 C py 36 -0.246385 4 C py
119 -0.229196 13 N py 164 0.223980 16 N py
149 0.197920 15 O py 194 -0.196048 18 O py
134 0.187188 14 O py 179 -0.181819 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357783D-01
MO Center= -3.1D-02, -1.4D-04, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.270135 19 N py 119 0.251561 13 N py
164 0.245726 16 N py 224 -0.211743 20 O py
239 -0.211475 21 O py 123 0.208570 13 N py
168 0.205709 16 N py 213 0.201773 19 N py
70 -0.200509 7 C s 134 -0.192065 14 O py
Vector 62 Occ=0.000000D+00 E=-7.520281D-02
MO Center= 2.2D-01, 2.3D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.350853 6 C py 87 -0.349805 8 C py
53 0.323274 6 C py 83 -0.323729 8 C py
10 0.298214 2 C py 40 -0.295532 4 C py
6 0.239090 2 C py 36 -0.238039 4 C py
119 0.223495 13 N py 164 -0.216876 16 N py
Vector 63 Occ=0.000000D+00 E=-6.543886D-02
MO Center= -3.7D-01, -5.5D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369809 3 C py 209 -0.355753 19 N py
21 0.342182 3 C py 72 0.340492 7 C py
68 0.307882 7 C py 213 -0.285864 19 N py
57 -0.219770 6 C py 87 -0.217717 8 C py
53 -0.209154 6 C py 83 -0.207230 8 C py
Vector 64 Occ=0.000000D+00 E= 8.786849D-03
MO Center= -8.2D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778602 13 N s 166 0.778622 16 N s
211 0.672241 19 N s 55 -0.601552 6 C s
85 -0.601596 8 C s 2 0.532114 1 H s
49 0.532163 5 H s 100 0.482671 9 C s
23 -0.413593 3 C s 86 -0.332156 8 C px
Vector 65 Occ=0.000000D+00 E= 4.801865D-02
MO Center= -4.4D-02, -6.1D-02, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.515030 10 H s 25 -0.484179 3 C py
10 0.443403 2 C py 40 0.438236 4 C py
87 -0.366466 8 C py 57 -0.359700 6 C py
21 -0.347065 3 C py 6 0.292567 2 C py
36 0.291492 4 C py 72 0.290358 7 C py
Vector 66 Occ=0.000000D+00 E= 6.343815D-02
MO Center= 2.3D-01, 7.1D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.816358 13 N s 166 -0.812236 16 N s
49 -0.739322 5 H s 2 0.731139 1 H s
113 -0.558373 11 H s 115 0.547203 12 H s
39 -0.387555 4 C px 9 -0.373129 2 C px
101 -0.373966 9 C px 86 -0.341114 8 C px
Vector 67 Occ=0.000000D+00 E= 6.550960D-02
MO Center= 1.3D-02, 8.7D-02, -7.0D-03, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.156360 9 C s 211 -0.876514 19 N s
58 0.545686 6 C pz 2 -0.539001 1 H s
49 -0.526470 5 H s 115 -0.522520 12 H s
113 -0.512082 11 H s 11 0.486531 2 C pz
86 -0.474244 8 C px 39 -0.398582 4 C px
Vector 68 Occ=0.000000D+00 E= 8.435170D-02
MO Center= 1.2D+00, -1.9D-01, -2.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.850774 9 C s 111 -1.248499 10 H s
113 -0.807457 11 H s 115 -0.806878 12 H s
121 -0.590206 13 N s 166 -0.588738 16 N s
70 -0.473725 7 C s 103 -0.459876 9 C pz
211 0.388322 19 N s 102 -0.282702 9 C py
Vector 69 Occ=0.000000D+00 E= 1.067409D-01
MO Center= 1.2D+00, 3.1D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196635 11 H s 115 -1.197722 12 H s
101 0.896244 9 C px 55 0.779480 6 C s
85 -0.779783 8 C s 103 0.552288 9 C pz
121 0.542106 13 N s 166 -0.543179 16 N s
11 -0.323643 2 C pz 97 0.287373 9 C px
Vector 70 Occ=0.000000D+00 E= 1.157567D-01
MO Center= -6.8D-01, 6.3D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.298545 1 H s 49 1.300074 5 H s
39 1.062836 4 C px 26 1.033620 3 C pz
211 -0.994710 19 N s 11 -0.898002 2 C pz
73 0.763296 7 C pz 86 0.702495 8 C px
24 -0.639018 3 C px 100 0.618953 9 C s
Vector 71 Occ=0.000000D+00 E= 1.286486D-01
MO Center= 1.3D+00, -2.5D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.327946 10 H s 102 1.174069 9 C py
113 -0.886411 11 H s 115 -0.885420 12 H s
70 0.671233 7 C s 98 0.415126 9 C py
72 -0.383253 7 C py 23 0.285082 3 C s
151 0.286183 15 O s 196 0.286401 18 O s
Vector 72 Occ=0.000000D+00 E= 1.342898D-01
MO Center= -3.4D-01, 6.3D-02, 5.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.198753 1 H s 49 -1.197815 5 H s
8 -1.096656 2 C s 38 1.097183 4 C s
121 -0.790077 13 N s 166 0.788257 16 N s
55 -0.782815 6 C s 85 0.784747 8 C s
39 -0.575260 4 C px 9 -0.431689 2 C px
Vector 73 Occ=0.000000D+00 E= 1.508609D-01
MO Center= 5.4D-01, 4.4D-02, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.901424 7 C s 23 1.531323 3 C s
103 -0.950789 9 C pz 100 -0.844111 9 C s
55 -0.803931 6 C s 85 -0.801685 8 C s
41 -0.626526 4 C pz 9 0.574787 2 C px
101 0.571125 9 C px 121 0.543991 13 N s
Vector 74 Occ=0.000000D+00 E= 1.799367D-01
MO Center= 3.2D-01, 4.1D-02, -5.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.821206 13 N s 166 -0.824097 16 N s
122 0.726116 13 N px 24 0.683352 3 C px
136 -0.672754 14 O s 181 0.674688 17 O s
8 -0.552177 2 C s 38 0.549404 4 C s
169 0.551921 16 N pz 167 0.513992 16 N px
Vector 75 Occ=0.000000D+00 E= 1.841469D-01
MO Center= -1.5D+00, 4.3D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.157497 19 N s 214 0.990146 19 N pz
70 0.923528 7 C s 226 -0.852376 20 O s
241 -0.852150 21 O s 26 0.790271 3 C pz
212 -0.611710 19 N px 242 -0.613497 21 O px
227 0.533061 20 O px 9 -0.513287 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928252D-01
MO Center= 8.1D-01, 3.1D-03, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.173527 9 C s 122 0.747522 13 N px
8 0.724899 2 C s 38 0.726590 4 C s
58 -0.688357 6 C pz 121 0.690942 13 N s
166 0.686257 16 N s 169 -0.656205 16 N pz
86 0.633868 8 C px 151 -0.611339 15 O s
Vector 77 Occ=0.000000D+00 E= 2.024491D-01
MO Center= -2.0D-01, 9.3D-02, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.158941 2 C pz 55 -1.144821 6 C s
85 1.141580 8 C s 58 -1.108444 6 C pz
86 -1.055433 8 C px 39 0.938425 4 C px
41 -0.712275 4 C pz 8 -0.688791 2 C s
38 0.689362 4 C s 2 -0.681400 1 H s
Vector 78 Occ=0.000000D+00 E= 2.110478D-01
MO Center= 3.4D-01, 4.1D-03, -5.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.844367 7 C pz 100 1.677163 9 C s
23 1.647719 3 C s 103 1.267455 9 C pz
71 -1.135584 7 C px 55 -1.042402 6 C s
85 -1.045763 8 C s 86 0.933272 8 C px
9 0.912411 2 C px 41 -0.893957 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.396308D-01
MO Center= 1.8D-01, 2.4D-02, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.162404 6 C s 85 -2.161468 8 C s
71 1.231520 7 C px 41 0.841011 4 C pz
24 0.802762 3 C px 73 0.764846 7 C pz
9 0.653827 2 C px 101 -0.630780 9 C px
11 -0.571511 2 C pz 113 -0.546607 11 H s
Vector 80 Occ=0.000000D+00 E= 2.528542D-01
MO Center= 2.4D-02, 1.5D-02, -3.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.832693 3 C s 55 -1.037167 6 C s
85 -1.040417 8 C s 41 -0.973058 4 C pz
9 0.820250 2 C px 70 -0.749199 7 C s
88 -0.702897 8 C pz 56 0.695632 6 C px
136 0.608679 14 O s 167 0.605582 16 N px
Vector 81 Occ=0.000000D+00 E= 2.643972D-01
MO Center= -2.1D-02, 1.5D-03, 3.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.821596 13 N pz 212 -0.794053 19 N px
136 -0.689023 14 O s 167 0.686967 16 N px
181 0.689812 17 O s 151 0.656001 15 O s
196 -0.656779 18 O s 226 0.619086 20 O s
241 -0.619349 21 O s 168 -0.615564 16 N py
Vector 82 Occ=0.000000D+00 E= 3.544713D-01
MO Center= 8.9D-03, 7.8D-02, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 3.445826 3 C px 9 3.337617 2 C px
41 3.270739 4 C pz 88 -2.637179 8 C pz
56 -2.369239 6 C px 73 -2.351392 7 C pz
71 -2.241561 7 C px 58 1.768195 6 C pz
8 -1.700784 2 C s 26 1.178552 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.546454D-01
MO Center= 1.6D-01, 5.9D-02, -5.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.638011 4 C s 8 3.222260 2 C s
26 2.922372 3 C pz 23 -2.760536 3 C s
55 -2.772410 6 C s 11 -2.664953 2 C pz
85 -2.677200 8 C s 39 2.614386 4 C px
86 2.410938 8 C px 71 -2.253279 7 C px
Vector 84 Occ=0.000000D+00 E= 3.646447D-01
MO Center= 3.2D-01, 1.2D-02, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.508778 7 C s 56 -2.249912 6 C px
73 2.067188 7 C pz 88 1.789741 8 C pz
23 -1.652867 3 C s 86 1.482405 8 C px
71 -1.281763 7 C px 9 -0.968058 2 C px
100 0.963821 9 C s 169 -0.949385 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.707485D-01
MO Center= -5.4D-01, 5.6D-03, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.478133 2 C s 38 -2.473268 4 C s
88 -1.479676 8 C pz 71 -1.387926 7 C px
58 1.373330 6 C pz 24 -1.291134 3 C px
212 1.041107 19 N px 56 -0.973186 6 C px
73 -0.848383 7 C pz 39 -0.824806 4 C px
Vector 86 Occ=0.000000D+00 E= 4.152601D-01
MO Center= 1.6D-02, -1.7D-01, -3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.414259 7 C py 6 0.407237 2 C py
36 0.407152 4 C py 53 0.391316 6 C py
83 0.392048 8 C py 21 0.358888 3 C py
70 0.310028 7 C s 40 -0.304381 4 C py
87 -0.303339 8 C py 10 -0.299740 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258480D-01
MO Center= 4.0D-02, 2.2D-01, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.013189 7 C s 73 0.567247 7 C pz
55 0.533425 6 C s 85 0.534289 8 C s
122 0.531401 13 N px 86 0.511968 8 C px
169 -0.499101 16 N pz 23 0.493808 3 C s
51 -0.491419 6 C s 81 -0.491491 8 C s
Vector 88 Occ=0.000000D+00 E= 4.323619D-01
MO Center= 6.5D-01, -1.2D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.273143 8 C px 85 -1.236034 8 C s
55 1.223742 6 C s 58 -1.221071 6 C pz
122 -1.057651 13 N px 169 -0.890310 16 N pz
167 -0.576609 16 N px 101 -0.455032 9 C px
71 0.420681 7 C px 56 -0.407335 6 C px
Vector 89 Occ=0.000000D+00 E= 4.364950D-01
MO Center= -8.1D-01, -1.2D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.782256 3 C pz 214 1.257930 19 N pz
24 -1.104278 3 C px 23 0.888556 3 C s
8 0.859058 2 C s 38 0.853437 4 C s
212 -0.777842 19 N px 55 -0.677882 6 C s
85 -0.662355 8 C s 39 0.627509 4 C px
Vector 90 Occ=0.000000D+00 E= 4.596128D-01
MO Center= 4.9D-01, 1.5D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.854305 9 C py 98 -0.427495 9 C py
21 0.386037 3 C py 68 -0.344921 7 C py
10 -0.312984 2 C py 110 0.308907 10 H s
36 0.303438 4 C py 6 0.300313 2 C py
40 -0.300411 4 C py 25 -0.287069 3 C py
Vector 91 Occ=0.000000D+00 E= 4.729711D-01
MO Center= 3.6D-01, -6.6D-02, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.083241 2 C s 38 1.081984 4 C s
11 -0.974612 2 C pz 55 -0.954690 6 C s
85 -0.952761 8 C s 39 0.822481 4 C px
70 0.814316 7 C s 86 0.787947 8 C px
26 0.756081 3 C pz 58 -0.666000 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.857285D-01
MO Center= -1.2D-01, -1.5D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.592154 2 C py 40 -0.591944 4 C py
6 -0.530354 2 C py 36 0.527551 4 C py
53 0.374730 6 C py 83 -0.372716 8 C py
168 -0.363375 16 N py 123 0.349302 13 N py
88 -0.330389 8 C pz 58 0.311849 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.055260D-01
MO Center= 1.8D-01, -1.2D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.546246 6 C px 88 1.364888 8 C pz
9 -1.027253 2 C px 71 0.964045 7 C px
41 -0.954364 4 C pz 101 -0.849700 9 C px
24 -0.764907 3 C px 86 0.765096 8 C px
8 0.656760 2 C s 38 -0.658469 4 C s
Vector 94 Occ=0.000000D+00 E= 5.310811D-01
MO Center= -7.2D-02, -6.0D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.018435 3 C s 55 0.772351 6 C s
85 0.770146 8 C s 70 -0.747594 7 C s
8 -0.533513 2 C s 38 -0.534524 4 C s
82 -0.496343 8 C px 54 0.454216 6 C pz
22 -0.443161 3 C pz 102 -0.376316 9 C py
Vector 95 Occ=0.000000D+00 E= 5.352761D-01
MO Center= -3.6D-01, 1.8D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.494390 7 C px 88 1.180931 8 C pz
56 1.091523 6 C px 73 0.925175 7 C pz
24 -0.892369 3 C px 101 -0.751652 9 C px
9 -0.567546 2 C px 26 -0.553013 3 C pz
41 -0.550509 4 C pz 85 -0.482992 8 C s
Vector 96 Occ=0.000000D+00 E= 5.383260D-01
MO Center= -1.6D-01, 1.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.713420 9 C py 25 0.529238 3 C py
57 -0.496596 6 C py 87 -0.491864 8 C py
21 -0.474645 3 C py 23 0.429290 3 C s
213 0.413995 19 N py 209 -0.395743 19 N py
83 0.357323 8 C py 53 0.340099 6 C py
Vector 97 Occ=0.000000D+00 E= 5.551841D-01
MO Center= 8.6D-02, 3.6D-03, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.678401 6 C s 85 0.679114 8 C s
10 0.664592 2 C py 40 -0.651850 4 C py
87 -0.625038 8 C py 57 0.612967 6 C py
71 -0.465905 7 C px 36 0.400858 4 C py
6 -0.391045 2 C py 24 -0.390485 3 C px
Vector 98 Occ=0.000000D+00 E= 5.709083D-01
MO Center= 1.9D-01, 7.2D-02, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.952966 16 N py 25 0.937352 3 C py
123 -0.918190 13 N py 10 -0.734892 2 C py
40 -0.725715 4 C py 124 -0.676844 13 N pz
70 0.627498 7 C s 167 0.585578 16 N px
72 0.579781 7 C py 151 -0.568347 15 O s
Vector 99 Occ=0.000000D+00 E= 6.079622D-01
MO Center= 1.7D-01, 5.4D-02, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.615417 3 C s 41 -1.247531 4 C pz
70 -1.211342 7 C s 9 1.132284 2 C px
56 1.084622 6 C px 122 -0.933288 13 N px
169 0.934232 16 N pz 88 -0.859310 8 C pz
85 -0.723924 8 C s 214 0.697365 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.083381D-01
MO Center= 8.1D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.614746 7 C px 56 1.685854 6 C px
101 -1.668747 9 C px 73 1.621548 7 C pz
88 1.625804 8 C pz 55 1.210659 6 C s
85 -1.184469 8 C s 103 -1.036552 9 C pz
9 -0.948263 2 C px 24 -0.902819 3 C px
Vector 101 Occ=0.000000D+00 E= 6.268640D-01
MO Center= 5.1D-01, 8.1D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.009354 13 N px 24 0.934154 3 C px
71 0.890200 7 C px 58 -0.835856 6 C pz
167 -0.820075 16 N px 9 0.763029 2 C px
86 -0.737061 8 C px 169 -0.703431 16 N pz
85 -0.669622 8 C s 55 0.664269 6 C s
Vector 102 Occ=0.000000D+00 E= 6.311349D-01
MO Center= -4.5D-01, 2.4D-01, 7.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.102834 8 C pz 56 1.088212 6 C px
70 -1.027798 7 C s 11 -0.851630 2 C pz
41 -0.756448 4 C pz 214 0.725185 19 N pz
102 -0.685417 9 C py 168 0.683874 16 N py
123 0.661989 13 N py 8 0.639759 2 C s
Vector 103 Occ=0.000000D+00 E= 6.346173D-01
MO Center= -2.5D-01, -2.0D-01, 3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.956886 7 C s 211 0.745885 19 N s
103 -0.678379 9 C pz 73 -0.596000 7 C pz
214 0.590182 19 N pz 102 0.470185 9 C py
23 -0.466937 3 C s 101 0.444171 9 C px
39 0.396980 4 C px 66 -0.380038 7 C s
Vector 104 Occ=0.000000D+00 E= 6.514016D-01
MO Center= 7.4D-01, -4.7D-02, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579003 7 C pz 103 1.247666 9 C pz
71 -0.982409 7 C px 101 -0.771327 9 C px
55 -0.745283 6 C s 85 -0.743997 8 C s
56 -0.715524 6 C px 88 0.708460 8 C pz
211 0.546390 19 N s 66 0.528573 7 C s
Vector 105 Occ=0.000000D+00 E= 6.855407D-01
MO Center= -3.0D-01, -5.5D-02, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.777811 2 C s 38 -1.770410 4 C s
24 -1.750980 3 C px 212 1.604946 19 N px
58 1.327777 6 C pz 39 -1.308080 4 C px
124 1.288060 13 N pz 168 -1.146854 16 N py
88 -1.113673 8 C pz 123 1.096026 13 N py
Vector 106 Occ=0.000000D+00 E= 6.918531D-01
MO Center= -2.3D-01, 3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.759462 7 C s 88 2.534356 8 C pz
56 -2.478331 6 C px 124 -1.592101 13 N pz
8 -1.577714 2 C s 38 -1.577942 4 C s
211 1.436027 19 N s 41 1.298881 4 C pz
167 1.272670 16 N px 11 1.255769 2 C pz
Vector 107 Occ=0.000000D+00 E= 6.992520D-01
MO Center= -5.1D-01, 6.0D-02, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.140411 3 C px 212 -1.716061 19 N px
26 1.328620 3 C pz 9 1.156650 2 C px
214 -1.061308 19 N pz 38 1.004813 4 C s
8 -0.996466 2 C s 41 0.968067 4 C pz
168 -0.932741 16 N py 123 0.920191 13 N py
Vector 108 Occ=0.000000D+00 E= 7.033349D-01
MO Center= -1.5D-01, -5.6D-02, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.351884 3 C py 23 1.320046 3 C s
72 1.296882 7 C py 40 0.911474 4 C py
57 -0.912545 6 C py 10 0.869660 2 C py
87 -0.865674 8 C py 102 -0.717287 9 C py
9 0.706228 2 C px 70 -0.679755 7 C s
Vector 109 Occ=0.000000D+00 E= 7.142564D-01
MO Center= -1.0D-01, -7.3D-02, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.774154 6 C py 72 -0.771808 7 C py
87 0.775315 8 C py 213 0.760637 19 N py
102 0.707639 9 C py 25 -0.690092 3 C py
111 0.570546 10 H s 123 -0.513980 13 N py
168 -0.486567 16 N py 209 -0.423095 19 N py
Vector 110 Occ=0.000000D+00 E= 7.191992D-01
MO Center= 4.4D-01, 1.1D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.890138 6 C px 11 1.846201 2 C pz
85 1.631368 8 C s 26 -1.566065 3 C pz
23 1.514422 3 C s 41 -1.302997 4 C pz
88 1.303074 8 C pz 2 -1.062213 1 H s
24 -0.962464 3 C px 86 -0.946673 8 C px
Vector 111 Occ=0.000000D+00 E= 7.192754D-01
MO Center= -9.4D-01, 6.2D-02, 5.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.168302 3 C s 39 -2.761583 4 C px
55 2.047205 6 C s 9 1.962248 2 C px
58 1.804052 6 C pz 73 -1.805303 7 C pz
86 -1.775462 8 C px 70 -1.675137 7 C s
49 -1.631086 5 H s 24 1.590746 3 C px
Vector 112 Occ=0.000000D+00 E= 7.325963D-01
MO Center= 4.9D-01, 1.5D-02, -7.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.301821 6 C s 85 -2.311743 8 C s
71 1.752861 7 C px 8 -1.544306 2 C s
38 1.550380 4 C s 88 1.317779 8 C pz
24 1.167625 3 C px 73 1.089812 7 C pz
58 -1.032972 6 C pz 124 -1.029917 13 N pz
Vector 113 Occ=0.000000D+00 E= 7.583282D-01
MO Center= -6.3D-01, 8.8D-02, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.798242 8 C s 9 1.687504 2 C px
55 1.437246 6 C s 39 1.408722 4 C px
212 1.323843 19 N px 121 1.301211 13 N s
49 1.271167 5 H s 166 -1.181801 16 N s
41 1.162300 4 C pz 2 -1.095448 1 H s
Vector 114 Occ=0.000000D+00 E= 7.585384D-01
MO Center= 9.5D-01, -5.0D-01, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.703694 6 C s 11 1.318461 2 C pz
85 1.311519 8 C s 26 -1.010599 3 C pz
39 -0.927957 4 C px 211 0.909867 19 N s
2 -0.872720 1 H s 102 -0.832156 9 C py
70 -0.816065 7 C s 124 0.809972 13 N pz
Vector 115 Occ=0.000000D+00 E= 7.849427D-01
MO Center= 7.9D-02, 1.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.227559 2 C pz 55 2.170610 6 C s
85 2.169486 8 C s 39 -2.122131 4 C px
26 -1.776514 3 C pz 211 1.416067 19 N s
2 -1.240007 1 H s 49 -1.239916 5 H s
58 1.167076 6 C pz 86 -1.166391 8 C px
Vector 116 Occ=0.000000D+00 E= 7.967944D-01
MO Center= 6.2D-01, 7.6D-03, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.790318 3 C px 121 -0.678167 13 N s
166 0.677537 16 N s 55 0.652635 6 C s
85 -0.653075 8 C s 11 -0.574359 2 C pz
183 0.570314 17 O py 153 0.552117 15 O py
198 -0.548541 18 O py 138 -0.539195 14 O py
Vector 117 Occ=0.000000D+00 E= 8.095796D-01
MO Center= 3.0D-01, -1.2D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.714130 3 C s 39 -1.671835 4 C px
86 -1.671641 8 C px 73 -1.630763 7 C pz
11 1.331125 2 C pz 58 1.292441 6 C pz
56 1.236904 6 C px 70 -1.236998 7 C s
26 -1.164676 3 C pz 211 1.070186 19 N s
Vector 118 Occ=0.000000D+00 E= 8.215694D-01
MO Center= 8.0D-02, 2.7D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.831590 3 C s 70 -1.793051 7 C s
56 1.204998 6 C px 88 -1.164796 8 C pz
9 0.995648 2 C px 111 0.895698 10 H s
41 -0.872830 4 C pz 73 -0.682624 7 C pz
211 0.664961 19 N s 242 -0.562590 21 O px
Vector 119 Occ=0.000000D+00 E= 8.451286D-01
MO Center= 6.2D-01, 1.2D-01, -9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.070265 3 C px 55 1.870433 6 C s
85 -1.874450 8 C s 41 1.663780 4 C pz
9 1.589280 2 C px 8 -1.324848 2 C s
38 1.330716 4 C s 26 1.282651 3 C pz
124 -1.028759 13 N pz 167 -0.950730 16 N px
Vector 120 Occ=0.000000D+00 E= 8.566990D-01
MO Center= 1.6D-01, -6.5D-02, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.735002 7 C s 100 -1.543776 9 C s
23 -1.245042 3 C s 88 0.970933 8 C pz
8 -0.887460 2 C s 38 -0.880835 4 C s
58 0.837231 6 C pz 56 -0.685285 6 C px
41 0.674926 4 C pz 66 -0.645877 7 C s
Vector 121 Occ=0.000000D+00 E= 8.636232D-01
MO Center= -1.1D+00, 4.3D-02, 1.9D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.684708 20 O py 243 -0.684128 21 O py
224 -0.560584 20 O py 239 0.560278 21 O py
88 -0.462403 8 C pz 123 0.401437 13 N py
56 -0.398139 6 C px 168 -0.393535 16 N py
55 0.377128 6 C s 85 -0.378795 8 C s
Vector 122 Occ=0.000000D+00 E= 8.749166D-01
MO Center= 5.6D-01, -1.4D-01, -9.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.065663 3 C s 70 1.062817 7 C s
124 -1.067255 13 N pz 100 -1.052595 9 C s
168 -0.931817 16 N py 136 0.903174 14 O s
181 0.899902 17 O s 123 -0.892044 13 N py
167 0.869675 16 N px 151 -0.835845 15 O s
Vector 123 Occ=0.000000D+00 E= 8.779117D-01
MO Center= 3.1D-01, 8.2D-02, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.303901 2 C s 38 -1.302491 4 C s
56 -0.721169 6 C px 4 -0.630975 2 C s
34 0.632147 4 C s 88 -0.633883 8 C pz
71 -0.533398 7 C px 113 0.530990 11 H s
115 -0.529538 12 H s 181 -0.502868 17 O s
Vector 124 Occ=0.000000D+00 E= 8.854868D-01
MO Center= 9.7D-02, -1.4D-02, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.290366 8 C pz 56 1.856590 6 C px
71 1.723621 7 C px 58 -1.368627 6 C pz
38 1.266286 4 C s 8 -1.259932 2 C s
11 1.136776 2 C pz 73 1.067840 7 C pz
124 -0.949324 13 N pz 168 0.943565 16 N py
Vector 125 Occ=0.000000D+00 E= 8.921975D-01
MO Center= 8.5D-01, -8.8D-02, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.236020 3 C s 100 1.065714 9 C s
70 0.954610 7 C s 9 0.909938 2 C px
115 -0.819350 12 H s 41 -0.810564 4 C pz
113 -0.813748 11 H s 136 0.658560 14 O s
181 0.649160 17 O s 103 -0.636915 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.119075D-01
MO Center= -8.9D-01, 1.8D-01, 1.4D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.667940 19 N s 23 1.411943 3 C s
41 -1.009610 4 C pz 85 -0.991738 8 C s
55 -0.943283 6 C s 241 -0.865926 21 O s
226 -0.846204 20 O s 9 0.776162 2 C px
73 0.739056 7 C pz 227 0.629057 20 O px
Vector 127 Occ=0.000000D+00 E= 9.130782D-01
MO Center= -1.4D-01, 1.4D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.953355 7 C px 88 2.701224 8 C pz
56 2.088064 6 C px 58 -1.851456 6 C pz
73 1.806562 7 C pz 11 1.623384 2 C pz
41 -1.587870 4 C pz 24 -1.211261 3 C px
55 1.063678 6 C s 85 -1.020497 8 C s
Vector 128 Occ=0.000000D+00 E= 9.212558D-01
MO Center= -1.6D+00, -2.2D-02, 2.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.142952 19 N py 243 -0.932185 21 O py
228 -0.917377 20 O py 55 0.730043 6 C s
85 0.726874 8 C s 11 0.634366 2 C pz
239 0.532213 21 O py 224 0.528091 20 O py
39 -0.499000 4 C px 25 -0.472031 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601517D-01
MO Center= 3.4D-01, 2.8D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.330735 9 C s 11 -1.030518 2 C pz
39 0.973975 4 C px 214 0.769559 19 N pz
121 -0.755345 13 N s 124 0.747155 13 N pz
166 -0.750853 16 N s 55 -0.734387 6 C s
85 -0.735346 8 C s 151 0.683644 15 O s
Vector 130 Occ=0.000000D+00 E= 9.792437D-01
MO Center= -4.5D-01, 1.6D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.885439 7 C s 86 1.553951 8 C px
39 1.523012 4 C px 100 -1.429780 9 C s
26 1.399424 3 C pz 73 1.354855 7 C pz
11 -1.258317 2 C pz 55 -1.197868 6 C s
58 -1.196091 6 C pz 85 -1.200835 8 C s
Vector 131 Occ=0.000000D+00 E= 9.920375D-01
MO Center= 3.7D-01, 1.9D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.125373 9 C s 122 0.998984 13 N px
169 -0.782097 16 N pz 96 -0.758452 9 C s
241 0.736830 21 O s 214 -0.732439 19 N pz
226 0.734646 20 O s 167 -0.692613 16 N px
113 -0.667729 11 H s 115 -0.667926 12 H s
Vector 132 Occ=0.000000D+00 E= 9.969329D-01
MO Center= 2.7D-01, -2.7D-01, -4.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.114419 6 C s 85 -2.107062 8 C s
71 1.677807 7 C px 73 1.029382 7 C pz
88 0.988249 8 C pz 58 -0.905398 6 C pz
8 0.892690 2 C s 38 -0.894179 4 C s
56 0.656353 6 C px 4 -0.631300 2 C s
Vector 133 Occ=0.000000D+00 E= 9.999940D-01
MO Center= -2.2D-02, 4.2D-01, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.391331 6 C s 85 -2.389729 8 C s
11 -1.462011 2 C pz 24 1.327816 3 C px
71 1.288403 7 C px 41 1.130015 4 C pz
8 -1.102483 2 C s 38 1.100058 4 C s
39 -1.070494 4 C px 2 1.049849 1 H s
Vector 134 Occ=0.000000D+00 E= 1.018590D+00
MO Center= 4.2D-01, -4.7D-02, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.236981 8 C pz 56 1.869769 6 C px
166 -1.267360 16 N s 121 1.258618 13 N s
58 -1.228975 6 C pz 8 -1.175883 2 C s
38 1.180883 4 C s 71 1.125315 7 C px
151 -1.035748 15 O s 196 1.034229 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027244D+00
MO Center= 6.4D-01, -2.3D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.455785 7 C s 88 1.195880 8 C pz
56 -1.022578 6 C px 124 -0.880934 13 N pz
169 -0.857401 16 N pz 121 -0.798589 13 N s
166 -0.797308 16 N s 38 -0.757806 4 C s
8 -0.751332 2 C s 39 -0.633585 4 C px
Vector 136 Occ=0.000000D+00 E= 1.036983D+00
MO Center= 5.2D-01, -6.8D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.622505 9 C s 23 -2.340391 3 C s
73 2.272011 7 C pz 86 1.661695 8 C px
56 -1.565635 6 C px 71 -1.433332 7 C px
9 -1.230623 2 C px 39 1.134985 4 C px
58 -1.039837 6 C pz 102 1.011739 9 C py
Vector 137 Occ=0.000000D+00 E= 1.043554D+00
MO Center= 5.4D-02, 8.9D-02, -8.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.642986 7 C px 88 2.637496 8 C pz
56 2.236627 6 C px 8 -2.092194 2 C s
38 2.094176 4 C s 73 1.631571 7 C pz
58 -1.417747 6 C pz 169 0.956614 16 N pz
121 -0.930392 13 N s 166 0.930833 16 N s
Vector 138 Occ=0.000000D+00 E= 1.062623D+00
MO Center= 5.2D-01, -2.4D-01, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.394520 13 N s 166 -1.385098 16 N s
8 1.329353 2 C s 38 -1.332558 4 C s
71 1.084332 7 C px 167 1.066707 16 N px
136 -0.997818 14 O s 181 0.992189 17 O s
55 0.984384 6 C s 85 -0.981590 8 C s
Vector 139 Occ=0.000000D+00 E= 1.090097D+00
MO Center= 3.6D-01, -4.1D-02, -5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.493035 7 C s 8 -3.219754 2 C s
38 -3.195826 4 C s 88 2.984948 8 C pz
56 -2.679747 6 C px 23 1.818744 3 C s
58 1.307516 6 C pz 151 -1.227373 15 O s
196 -1.203338 18 O s 41 1.146269 4 C pz
Vector 140 Occ=0.000000D+00 E= 1.090866D+00
MO Center= -1.1D-01, -5.9D-02, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.173896 16 N s 121 1.167777 13 N s
58 -0.931615 6 C pz 86 -0.893054 8 C px
196 0.739150 18 O s 38 0.714419 4 C s
151 -0.703507 15 O s 136 -0.650833 14 O s
181 0.652664 17 O s 8 -0.619859 2 C s
Vector 141 Occ=0.000000D+00 E= 1.098525D+00
MO Center= 4.8D-02, 7.5D-02, -6.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.630665 13 N s 166 2.636939 16 N s
86 -2.339063 8 C px 58 2.030709 6 C pz
122 -1.721486 13 N px 169 1.373620 16 N pz
55 -1.307727 6 C s 85 -1.306942 8 C s
73 -1.232471 7 C pz 214 -1.202890 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.154385D+00
MO Center= -4.3D-01, 1.0D-01, 7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.194322 8 C pz 56 4.965189 6 C px
41 -4.691990 4 C pz 24 -4.268580 3 C px
9 -4.046053 2 C px 71 3.665706 7 C px
26 -2.655903 3 C pz 11 2.479280 2 C pz
73 2.245805 7 C pz 121 -1.647339 13 N s
Vector 143 Occ=0.000000D+00 E= 1.162247D+00
MO Center= -2.6D-01, -7.2D-02, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.451915 3 C s 55 -1.904830 6 C s
85 -1.853150 8 C s 214 1.763828 19 N pz
166 1.705604 16 N s 121 1.630956 13 N s
9 1.383032 2 C px 41 -1.368319 4 C pz
73 1.367609 7 C pz 88 -1.296737 8 C pz
Vector 144 Occ=0.000000D+00 E= 1.174614D+00
MO Center= 3.4D-01, -1.1D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.062183 7 C px 88 3.027063 8 C pz
58 -2.817571 6 C pz 121 2.668397 13 N s
166 -2.648180 16 N s 85 -2.623684 8 C s
55 2.603559 6 C s 56 1.995471 6 C px
73 1.906089 7 C pz 9 -1.870708 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184209D+00
MO Center= -1.1D+00, 3.5D-03, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.292827 3 C s 85 -0.844438 8 C s
55 -0.838307 6 C s 219 -0.742573 19 N dyz
211 -0.712741 19 N s 73 0.709049 7 C pz
214 0.687557 19 N pz 70 0.665461 7 C s
9 0.639409 2 C px 31 0.634918 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.220238D+00
MO Center= 1.4D-01, 6.9D-02, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.781427 3 C s 121 -2.158249 13 N s
166 -2.154005 16 N s 38 -1.857873 4 C s
8 -1.841516 2 C s 136 1.830212 14 O s
181 1.831079 17 O s 70 1.750744 7 C s
73 1.725834 7 C pz 151 1.538343 15 O s
Vector 147 Occ=0.000000D+00 E= 1.249638D+00
MO Center= -4.6D-01, 4.0D-02, 7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.722252 3 C px 8 -4.274643 2 C s
38 4.277816 4 C s 26 2.923353 3 C pz
41 1.753532 4 C pz 9 1.640917 2 C px
212 -1.538787 19 N px 214 -0.951241 19 N pz
136 0.826074 14 O s 181 -0.828906 17 O s
Vector 148 Occ=0.000000D+00 E= 1.276850D+00
MO Center= 1.0D-01, -2.0D-02, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.767026 6 C s 85 -2.768302 8 C s
39 -2.488661 4 C px 86 2.233545 8 C px
121 -2.074212 13 N s 56 2.059360 6 C px
166 2.068670 16 N s 8 1.988888 2 C s
38 -1.995236 4 C s 11 -1.984965 2 C pz
Vector 149 Occ=0.000000D+00 E= 1.287290D+00
MO Center= -1.3D+00, 8.3D-03, 2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.131243 2 C s 38 -1.133424 4 C s
86 0.906520 8 C px 24 -0.887102 3 C px
216 -0.779246 19 N dxy 58 0.715662 6 C pz
121 -0.641343 13 N s 166 0.631946 16 N s
56 0.607539 6 C px 9 -0.602953 2 C px
Vector 150 Occ=0.000000D+00 E= 1.295657D+00
MO Center= 2.6D-01, 3.2D-02, -4.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.252888 9 C s 73 2.202447 7 C pz
211 -2.165839 19 N s 23 2.011872 3 C s
26 1.586183 3 C pz 71 -1.364223 7 C px
151 1.259046 15 O s 196 1.263549 18 O s
214 1.028926 19 N pz 166 -0.979407 16 N s
Vector 151 Occ=0.000000D+00 E= 1.319645D+00
MO Center= 2.1D-01, 6.3D-02, -3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.828164 19 N s 26 -2.318252 3 C pz
24 1.437323 3 C px 39 -1.327581 4 C px
11 1.144847 2 C pz 88 -0.751294 8 C pz
9 0.687395 2 C px 56 0.654111 6 C px
136 0.594850 14 O s 181 0.597287 17 O s
Vector 152 Occ=0.000000D+00 E= 1.331549D+00
MO Center= 8.3D-01, -7.9D-02, -8.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.128312 7 C s 85 -1.793680 8 C s
121 1.706898 13 N s 181 -1.409483 17 O s
136 -1.309921 14 O s 55 -1.234220 6 C s
100 1.215911 9 C s 166 1.184922 16 N s
56 -0.967470 6 C px 58 0.925038 6 C pz
Vector 153 Occ=0.000000D+00 E= 1.331795D+00
MO Center= 1.4D-01, 8.6D-02, -6.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.685713 4 C s 8 2.631642 2 C s
55 1.589414 6 C s 166 -1.493998 16 N s
88 -1.451041 8 C pz 24 -1.443130 3 C px
26 -1.138824 3 C pz 56 -1.125730 6 C px
151 -0.985268 15 O s 85 -0.911702 8 C s
Vector 154 Occ=0.000000D+00 E= 1.341902D+00
MO Center= -6.6D-01, 6.9D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.052653 2 C s 38 -1.057887 4 C s
58 0.724370 6 C pz 86 0.587268 8 C px
28 -0.579815 3 C dxy 43 0.576060 4 C dxy
13 0.561337 2 C dxy 24 -0.543400 3 C px
88 -0.428767 8 C pz 216 0.406618 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.378992D+00
MO Center= -1.7D-01, 5.7D-02, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.232642 7 C s 26 -4.033917 3 C pz
211 3.707575 19 N s 56 -2.875837 6 C px
24 2.493656 3 C px 73 2.400465 7 C pz
88 2.199441 8 C pz 86 2.069088 8 C px
8 -2.002849 2 C s 38 -2.003327 4 C s
Vector 156 Occ=0.000000D+00 E= 1.389438D+00
MO Center= 1.3D-01, -4.6D-03, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.726833 2 C s 38 -3.727443 4 C s
24 -3.001698 3 C px 136 1.992396 14 O s
181 -1.996543 17 O s 26 -1.852582 3 C pz
9 -1.754222 2 C px 121 -1.611058 13 N s
166 1.619091 16 N s 41 -1.443026 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.436751D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.775249 8 C px 58 3.200845 6 C pz
151 -2.497060 15 O s 196 2.497535 18 O s
8 2.110693 2 C s 38 -2.108215 4 C s
122 2.058737 13 N px 56 2.028863 6 C px
169 1.913950 16 N pz 39 -1.830215 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454488D+00
MO Center= -6.4D-01, -6.4D-03, 1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.282310 3 C s 211 -3.182638 19 N s
226 2.884046 20 O s 241 2.888170 21 O s
100 -2.276250 9 C s 9 1.787379 2 C px
41 -1.682721 4 C pz 38 -1.545839 4 C s
8 -1.535769 2 C s 73 -1.399555 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.491764D+00
MO Center= 2.7D-01, 2.5D-02, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.172348 8 C pz 124 -2.778789 13 N pz
181 -2.753118 17 O s 136 2.737105 14 O s
58 -2.627863 6 C pz 8 -2.577891 2 C s
38 2.582848 4 C s 167 -2.412774 16 N px
151 -2.259162 15 O s 196 2.253666 18 O s
Vector 160 Occ=0.000000D+00 E= 1.504775D+00
MO Center= 6.1D-01, 3.1D-02, -9.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.301295 9 C s 70 -3.234203 7 C s
73 3.086900 7 C pz 136 -2.757189 14 O s
181 -2.746478 17 O s 58 -2.507485 6 C pz
71 -1.917002 7 C px 86 1.901394 8 C px
167 -1.902266 16 N px 88 -1.816747 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.543694D+00
MO Center= 5.7D-01, -1.0D-01, -9.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.646224 7 C s 56 -3.409552 6 C px
88 2.839650 8 C pz 73 2.474327 7 C pz
151 -2.319601 15 O s 196 -2.327583 18 O s
55 -2.099624 6 C s 85 -2.099391 8 C s
86 1.923268 8 C px 124 -1.839999 13 N pz
Vector 162 Occ=0.000000D+00 E= 1.566655D+00
MO Center= -1.7D-01, -7.1D-02, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.462195 3 C s 100 2.042914 9 C s
211 -1.934220 19 N s 38 -1.463716 4 C s
8 -1.455856 2 C s 73 1.330996 7 C pz
226 1.299192 20 O s 241 1.305434 21 O s
26 -0.810466 3 C pz 71 -0.804911 7 C px
Vector 163 Occ=0.000000D+00 E= 1.596771D+00
MO Center= -1.1D+00, 5.1D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.947199 3 C px 212 -5.144219 19 N px
8 -5.008399 2 C s 38 4.998438 4 C s
226 4.687007 20 O s 241 -4.678324 21 O s
26 3.678503 3 C pz 214 -3.182105 19 N pz
9 2.255180 2 C px 41 2.149246 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603837D+00
MO Center= -1.2D+00, 5.2D-02, 1.9D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.033566 4 C s 8 0.920847 2 C s
249 -0.801389 21 O dyz 231 0.688088 20 O dxy
88 -0.683872 8 C pz 25 -0.659967 3 C py
23 -0.656203 3 C s 181 -0.654022 17 O s
136 -0.640238 14 O s 196 0.617237 18 O s
Vector 165 Occ=0.000000D+00 E= 1.611227D+00
MO Center= 1.2D-01, 6.3D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.278150 2 C s 38 4.276206 4 C s
55 -3.677641 6 C s 85 -3.680999 8 C s
23 -3.419560 3 C s 58 -2.617447 6 C pz
11 -2.396336 2 C pz 39 2.393834 4 C px
86 2.085009 8 C px 151 1.906057 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619690D+00
MO Center= 4.8D-02, -8.0D-03, -7.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.061150 3 C px 8 1.021278 2 C s
38 -0.969467 4 C s 26 -0.640975 3 C pz
71 -0.551881 7 C px 212 0.552280 19 N px
44 0.371144 4 C dxz 86 0.364600 8 C px
58 0.348633 6 C pz 156 0.342245 15 O dxy
Vector 167 Occ=0.000000D+00 E= 1.625204D+00
MO Center= 4.7D-02, 4.0D-02, -6.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.265178 6 C s 85 2.266566 8 C s
211 1.936989 19 N s 8 -1.703691 2 C s
38 -1.706270 4 C s 73 -1.709239 7 C pz
23 1.624387 3 C s 100 -1.378978 9 C s
86 -1.340364 8 C px 39 -1.332889 4 C px
Vector 168 Occ=0.000000D+00 E= 1.649764D+00
MO Center= -3.7D-01, -2.5D-02, 5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.247552 3 C px 8 -1.497684 2 C s
38 1.491987 4 C s 26 1.392772 3 C pz
41 1.070536 4 C pz 121 -0.850148 13 N s
166 0.853233 16 N s 212 -0.834796 19 N px
11 -0.811305 2 C pz 9 0.794650 2 C px
Vector 169 Occ=0.000000D+00 E= 1.663040D+00
MO Center= 2.0D-01, 4.8D-02, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.561855 6 C px 88 1.542845 8 C pz
71 1.264013 7 C px 136 1.124845 14 O s
73 1.087782 7 C pz 181 -1.061017 17 O s
121 -0.962564 13 N s 151 -0.949879 15 O s
169 0.945166 16 N pz 124 -0.909662 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.663617D+00
MO Center= 4.0D-01, -5.9D-02, -6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.531094 7 C pz 100 4.115598 9 C s
71 -2.907187 7 C px 55 -2.644975 6 C s
86 2.629627 8 C px 85 -2.592983 8 C s
58 -2.164087 6 C pz 56 -1.648409 6 C px
70 1.497372 7 C s 166 -1.159857 16 N s
Vector 171 Occ=0.000000D+00 E= 1.690540D+00
MO Center= 2.9D-01, 2.9D-01, -4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.463938 6 C s 85 4.465717 8 C s
8 -3.984558 2 C s 38 -3.980383 4 C s
70 -3.742629 7 C s 23 3.302891 3 C s
73 -2.671238 7 C pz 39 -2.587327 4 C px
11 2.431842 2 C pz 86 -2.402086 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705786D+00
MO Center= -1.8D+00, 3.6D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.192997 21 O dyz 231 1.143538 20 O dxy
234 -0.376277 20 O dyz 88 0.317286 8 C pz
56 0.314761 6 C px 38 0.223438 4 C s
8 -0.221555 2 C s 121 -0.195945 13 N s
166 0.195739 16 N s 71 0.189337 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723470D+00
MO Center= 6.4D-01, -9.7D-02, -9.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.372307 3 C px 41 1.087295 4 C pz
9 0.950551 2 C px 212 -0.917261 19 N px
26 0.880856 3 C pz 226 0.861059 20 O s
241 -0.824812 21 O s 88 -0.802858 8 C pz
11 -0.624896 2 C pz 55 0.594102 6 C s
Vector 174 Occ=0.000000D+00 E= 1.724542D+00
MO Center= 5.2D-01, -1.7D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.258095 7 C s 56 -1.978729 6 C px
88 1.614137 8 C pz 73 1.563475 7 C pz
211 1.507731 19 N s 85 -1.275487 8 C s
55 -1.252791 6 C s 86 1.110025 8 C px
71 -0.989548 7 C px 23 -0.848420 3 C s
Vector 175 Occ=0.000000D+00 E= 1.737674D+00
MO Center= 3.6D-01, 4.7D-02, -5.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.431351 7 C px 226 -1.144894 20 O s
212 1.138221 19 N px 241 1.138812 21 O s
24 -0.960759 3 C px 136 0.942335 14 O s
181 -0.941715 17 O s 58 -0.916119 6 C pz
151 -0.912199 15 O s 196 0.907933 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769066D+00
MO Center= -4.9D-01, 1.2D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.802927 2 C s 38 -2.796371 4 C s
24 -1.902025 3 C px 58 1.470075 6 C pz
86 1.436315 8 C px 26 -1.169670 3 C pz
55 1.076591 6 C s 85 -1.072916 8 C s
39 -1.033097 4 C px 9 -0.973140 2 C px
Vector 177 Occ=0.000000D+00 E= 1.770907D+00
MO Center= 6.9D-01, -2.7D-01, -1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.874690 9 C s 23 2.289862 3 C s
70 -2.107479 7 C s 38 -1.779110 4 C s
8 -1.730953 2 C s 26 -1.593560 3 C pz
39 -1.488187 4 C px 73 1.479438 7 C pz
11 1.192293 2 C pz 24 0.969120 3 C px
Vector 178 Occ=0.000000D+00 E= 1.799175D+00
MO Center= -3.7D-02, 4.5D-02, 8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.144957 2 C s 38 8.137028 4 C s
55 -7.859091 6 C s 85 -7.860427 8 C s
23 -7.259918 3 C s 26 5.747623 3 C pz
39 5.628470 4 C px 73 5.424319 7 C pz
11 -5.139813 2 C pz 70 4.745033 7 C s
Vector 179 Occ=0.000000D+00 E= 1.806194D+00
MO Center= 1.6D-01, 5.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.310304 7 C px 85 -1.135072 8 C s
58 -0.988982 6 C pz 73 0.939632 7 C pz
166 -0.925255 16 N s 55 0.894836 6 C s
121 0.869927 13 N s 86 -0.710111 8 C px
226 0.606479 20 O s 241 -0.596054 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808200D+00
MO Center= -7.6D-01, -4.4D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.082814 2 C s 38 3.081980 4 C s
23 -2.832402 3 C s 55 -2.812724 6 C s
85 -2.752505 8 C s 70 2.424900 7 C s
39 2.010622 4 C px 86 2.014557 8 C px
58 -1.893313 6 C pz 73 1.860813 7 C pz
Vector 181 Occ=0.000000D+00 E= 1.836438D+00
MO Center= 5.8D-01, -1.8D-01, -9.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.558759 7 C px 58 3.520145 6 C pz
88 -3.323494 8 C pz 73 -2.238524 7 C pz
86 2.228071 8 C px 166 2.123517 16 N s
121 -2.106330 13 N s 38 -2.082431 4 C s
8 2.047020 2 C s 56 -1.955951 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839081D+00
MO Center= -1.0D+00, 4.4D-02, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.994370 3 C s 211 -2.814870 19 N s
55 2.662200 6 C s 85 2.631334 8 C s
73 -2.475350 7 C pz 8 -2.301768 2 C s
70 -2.282153 7 C s 38 -2.248529 4 C s
86 -2.197999 8 C px 58 1.969711 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842713D+00
MO Center= -3.8D-01, 1.1D-02, 6.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.233826 7 C s 8 2.059587 2 C s
38 2.040148 4 C s 55 -1.847340 6 C s
85 -1.832275 8 C s 23 -1.814169 3 C s
211 -1.792870 19 N s 26 1.553005 3 C pz
39 1.516373 4 C px 86 1.433183 8 C px
Vector 184 Occ=0.000000D+00 E= 1.855104D+00
MO Center= 4.7D-01, 6.6D-02, -7.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.033506 7 C pz 86 2.696940 8 C px
70 2.598142 7 C s 121 -2.592763 13 N s
166 -2.593735 16 N s 100 2.114694 9 C s
58 -2.035214 6 C pz 56 -1.983161 6 C px
71 -1.877378 7 C px 55 -1.696580 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856256D+00
MO Center= 5.7D-01, 5.5D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.254480 13 N s 166 2.251992 16 N s
56 2.093361 6 C px 88 1.675689 8 C pz
71 1.488752 7 C px 86 1.333636 8 C px
9 -1.051846 2 C px 73 0.919851 7 C pz
41 -0.856358 4 C pz 136 0.856613 14 O s
Vector 186 Occ=0.000000D+00 E= 1.899948D+00
MO Center= -1.2D-01, 4.0D-02, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.436699 6 C px 88 1.350872 8 C pz
71 1.203321 7 C px 9 -0.913903 2 C px
41 -0.757661 4 C pz 73 0.737670 7 C pz
169 0.710787 16 N pz 122 0.596179 13 N px
39 -0.530390 4 C px 55 0.516111 6 C s
Vector 187 Occ=0.000000D+00 E= 1.904095D+00
MO Center= 4.2D-01, -9.7D-03, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.136534 7 C s 56 -1.350956 6 C px
211 1.251105 19 N s 88 1.054093 8 C pz
86 0.951091 8 C px 26 -0.914299 3 C pz
41 0.686228 4 C pz 122 0.672376 13 N px
73 0.652700 7 C pz 9 -0.644584 2 C px
Vector 188 Occ=0.000000D+00 E= 1.946792D+00
MO Center= 2.5D-01, 1.7D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.097597 7 C s 73 3.924772 7 C pz
56 -3.475217 6 C px 86 3.259966 8 C px
100 2.578005 9 C s 71 -2.435786 7 C px
88 2.287251 8 C pz 169 -2.213836 16 N pz
23 -2.181342 3 C s 58 -1.871612 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.959703D+00
MO Center= 6.1D-01, -1.3D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.147811 16 N px 38 -2.114629 4 C s
8 2.099075 2 C s 136 -1.930867 14 O s
181 1.937719 17 O s 124 1.875642 13 N pz
58 1.636585 6 C pz 86 1.433157 8 C px
24 -1.283918 3 C px 122 1.202489 13 N px
Vector 190 Occ=0.000000D+00 E= 1.968639D+00
MO Center= -4.5D-01, -7.9D-03, 7.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.277950 7 C s 23 -1.682425 3 C s
214 -1.554061 19 N pz 88 1.454949 8 C pz
167 1.349053 16 N px 136 1.133681 14 O s
8 -1.125581 2 C s 124 -1.128985 13 N pz
181 1.130425 17 O s 38 -1.114119 4 C s
Vector 191 Occ=0.000000D+00 E= 1.984528D+00
MO Center= 1.2D-02, 4.1D-02, -3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.843467 16 N pz 212 -1.847371 19 N px
196 -1.836099 18 O s 151 1.819378 15 O s
241 -1.524929 21 O s 226 1.517099 20 O s
122 -1.394167 13 N px 124 1.202731 13 N pz
55 1.178860 6 C s 85 -1.184216 8 C s
Vector 192 Occ=0.000000D+00 E= 1.993347D+00
MO Center= 1.8D-01, -4.4D-02, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.604001 3 C s 124 -2.474070 13 N pz
136 2.232734 14 O s 181 2.224498 17 O s
167 2.195303 16 N px 151 -1.730026 15 O s
196 -1.716095 18 O s 8 -1.691877 2 C s
38 -1.690522 4 C s 168 -1.646233 16 N py
Vector 193 Occ=0.000000D+00 E= 2.022715D+00
MO Center= 2.4D-01, 2.5D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.815880 8 C dxy 63 0.777942 6 C dyz
55 0.758260 6 C s 85 -0.750796 8 C s
212 0.719673 19 N px 226 -0.589036 20 O s
241 0.588010 21 O s 16 -0.565836 2 C dyz
43 -0.556646 4 C dxy 168 0.558299 16 N py
Vector 194 Occ=0.000000D+00 E= 2.035574D+00
MO Center= -9.1D-01, 3.0D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.805266 19 N px 24 4.720068 3 C px
8 -3.787057 2 C s 38 3.796081 4 C s
226 3.686569 20 O s 241 -3.684119 21 O s
214 -2.977882 19 N pz 26 2.914175 3 C pz
9 2.277131 2 C px 41 1.961932 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.053028D+00
MO Center= 3.2D-03, -2.1D-02, 1.5D-04, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.441115 2 C s 58 -2.415555 6 C pz
38 2.402202 4 C s 55 -2.261882 6 C s
85 -2.272987 8 C s 73 2.128877 7 C pz
86 2.077851 8 C px 100 2.077316 9 C s
23 -1.675185 3 C s 71 -1.309017 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065395D+00
MO Center= -6.2D-01, 1.5D-02, 9.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.879193 3 C dyz 246 0.702403 21 O dxy
26 0.664718 3 C pz 234 -0.606209 20 O dyz
13 -0.572018 2 C dxy 73 0.554034 7 C pz
214 0.529122 19 N pz 100 0.516187 9 C s
28 -0.508575 3 C dxy 213 -0.471063 19 N py
Vector 197 Occ=0.000000D+00 E= 2.083785D+00
MO Center= 3.1D-01, -9.1D-03, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.588499 4 C s 8 2.572274 2 C s
212 1.962440 19 N px 24 -1.835068 3 C px
71 -1.842136 7 C px 56 -1.741355 6 C px
88 -1.701330 8 C pz 226 -1.395122 20 O s
241 1.393658 21 O s 214 1.218677 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.106170D+00
MO Center= 3.0D-01, -1.8D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.463758 7 C pz 70 3.141851 7 C s
100 2.501544 9 C s 55 -2.378087 6 C s
85 -2.373592 8 C s 86 2.380701 8 C px
71 -2.140377 7 C px 121 -2.033788 13 N s
166 -2.029059 16 N s 56 -1.928956 6 C px
Vector 199 Occ=0.000000D+00 E= 2.123794D+00
MO Center= 2.5D-01, -1.6D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.643137 9 C s 70 0.597903 7 C s
107 -0.529196 9 C dyy 63 -0.511911 6 C dyz
16 -0.508224 2 C dyz 43 0.503733 4 C dxy
90 0.492211 8 C dxy 110 0.493207 10 H s
246 0.486062 21 O dxy 102 0.459646 9 C py
Vector 200 Occ=0.000000D+00 E= 2.145176D+00
MO Center= 1.7D-01, 6.3D-02, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.764584 7 C px 88 2.228587 8 C pz
85 -1.942491 8 C s 55 1.917181 6 C s
38 1.852725 4 C s 8 -1.839472 2 C s
56 1.774928 6 C px 73 1.733553 7 C pz
58 -1.412595 6 C pz 28 0.823706 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.174081D+00
MO Center= 4.8D-01, -1.1D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.672756 7 C s 55 -2.117427 6 C s
85 -2.108810 8 C s 73 1.930798 7 C pz
56 -1.348463 6 C px 100 1.322617 9 C s
71 -1.205115 7 C px 23 -1.116435 3 C s
88 1.010847 8 C pz 86 0.992284 8 C px
Vector 202 Occ=0.000000D+00 E= 2.229477D+00
MO Center= 8.2D-01, -1.7D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.890734 7 C s 108 -0.832554 9 C dyz
211 -0.822017 19 N s 78 -0.663365 7 C dyz
26 0.554494 3 C pz 100 -0.485230 9 C s
169 -0.462838 16 N pz 105 0.440798 9 C dxy
110 0.428830 10 H s 75 0.421865 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234295D+00
MO Center= 2.3D-01, 4.6D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.379789 6 C px 121 -2.199817 13 N s
166 2.197697 16 N s 86 1.875729 8 C px
88 1.730565 8 C pz 71 1.614929 7 C px
85 -1.025087 8 C s 55 1.018144 6 C s
73 1.001060 7 C pz 58 0.903922 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.275129D+00
MO Center= 6.6D-01, 4.7D-02, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.564462 7 C px 8 3.492621 2 C s
38 -3.508247 4 C s 88 -3.347150 8 C pz
58 2.790447 6 C pz 56 -2.352424 6 C px
73 -2.207537 7 C pz 55 -2.089874 6 C s
85 2.098178 8 C s 121 -1.759922 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299905D+00
MO Center= -5.1D-01, 1.6D-02, 8.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.379933 2 C s 38 5.373493 4 C s
211 -4.371599 19 N s 26 4.257402 3 C pz
55 -3.275222 6 C s 85 -3.269746 8 C s
39 3.167234 4 C px 11 -3.130386 2 C pz
23 -2.730739 3 C s 24 -2.634209 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327708D+00
MO Center= 4.9D-01, -4.2D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.302007 6 C px 166 1.199127 16 N s
121 -1.185405 13 N s 86 1.098486 8 C px
71 1.067528 7 C px 9 -0.958326 2 C px
88 0.897329 8 C pz 41 -0.868695 4 C pz
24 -0.860565 3 C px 73 0.653339 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.339214D+00
MO Center= 1.5D-02, 6.7D-02, 2.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.813453 3 C pz 70 1.815283 7 C s
211 -1.815687 19 N s 23 -1.447993 3 C s
9 -1.151709 2 C px 24 -1.132517 3 C px
8 1.109799 2 C s 38 1.100476 4 C s
39 1.092282 4 C px 214 0.766279 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.374807D+00
MO Center= -1.2D+00, 2.1D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.200934 7 C s 219 -1.112999 19 N dyz
246 0.800125 21 O dxy 31 -0.745133 3 C dyz
231 -0.741719 20 O dxy 216 0.701497 19 N dxy
56 -0.582986 6 C px 88 0.561423 8 C pz
234 -0.516502 20 O dyz 9 -0.507895 2 C px
Vector 209 Occ=0.000000D+00 E= 2.411801D+00
MO Center= 5.3D-01, 1.8D-02, -8.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.779609 13 N s 166 -2.792136 16 N s
70 2.610747 7 C s 211 2.236478 19 N s
86 2.079142 8 C px 26 -2.042102 3 C pz
56 -1.727315 6 C px 122 1.581016 13 N px
55 1.518449 6 C s 85 1.519033 8 C s
Vector 210 Occ=0.000000D+00 E= 2.415701D+00
MO Center= -2.6D-01, 4.3D-02, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.066820 2 C s 38 -2.048949 4 C s
24 -1.861341 3 C px 121 1.659404 13 N s
166 -1.635208 16 N s 86 -1.377886 8 C px
56 -1.318103 6 C px 122 -1.228597 13 N px
26 -1.137888 3 C pz 169 -1.115221 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.466456D+00
MO Center= -2.5D-01, 3.0D-02, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.238782 13 N s 166 -1.234508 16 N s
86 -1.171576 8 C px 58 -1.110755 6 C pz
24 -1.091865 3 C px 41 -0.958607 4 C pz
11 0.788918 2 C pz 9 -0.674680 2 C px
26 -0.673114 3 C pz 55 -0.615385 6 C s
Vector 212 Occ=0.000000D+00 E= 2.498941D+00
MO Center= 2.1D-01, 1.5D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.294934 7 C s 88 1.739288 8 C pz
56 -1.641409 6 C px 38 -1.159152 4 C s
8 -1.142686 2 C s 73 1.105451 7 C pz
85 -0.809876 8 C s 124 -0.812399 13 N pz
55 -0.798658 6 C s 211 -0.793772 19 N s
Vector 213 Occ=0.000000D+00 E= 2.511863D+00
MO Center= 5.0D-02, 2.3D-02, -8.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.604561 6 C s 85 -2.589207 8 C s
8 2.337410 2 C s 38 -2.335781 4 C s
88 -1.390068 8 C pz 56 -1.379684 6 C px
121 1.150075 13 N s 166 -1.148875 16 N s
169 -1.112962 16 N pz 11 -1.096668 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523032D+00
MO Center= 5.8D-01, -4.7D-02, -9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.491153 7 C s 56 -1.952764 6 C px
73 1.618174 7 C pz 55 -1.543232 6 C s
85 -1.542246 8 C s 88 1.460859 8 C pz
86 1.443451 8 C px 71 -1.010648 7 C px
26 -0.653978 3 C pz 169 -0.646647 16 N pz
Vector 215 Occ=0.000000D+00 E= 2.537729D+00
MO Center= 4.2D-01, -2.7D-02, -6.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.555027 3 C px 71 -1.398171 7 C px
41 1.262552 4 C pz 88 -1.238547 8 C pz
9 1.204840 2 C px 55 -1.080912 6 C s
85 1.079899 8 C s 58 0.972202 6 C pz
26 0.966604 3 C pz 56 -0.889964 6 C px
Vector 216 Occ=0.000000D+00 E= 2.553079D+00
MO Center= 3.8D-01, 1.4D-02, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.884500 3 C px 9 1.418589 2 C px
8 -1.405068 2 C s 38 1.404415 4 C s
41 1.386359 4 C pz 26 1.162233 3 C pz
86 -1.138729 8 C px 56 -1.081715 6 C px
122 -1.050226 13 N px 121 0.994994 13 N s
Vector 217 Occ=0.000000D+00 E= 2.580596D+00
MO Center= -1.3D+00, 2.5D-02, 2.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.333741 19 N dxy 246 1.031461 21 O dxy
8 -1.021849 2 C s 38 1.002801 4 C s
234 0.963664 20 O dyz 219 0.824632 19 N dyz
28 -0.613075 3 C dxy 55 -0.573040 6 C s
85 0.570957 8 C s 46 -0.547396 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.593937D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.716977 3 C s 214 2.037120 19 N pz
26 1.400910 3 C pz 41 -1.334704 4 C pz
56 1.272631 6 C px 212 -1.260966 19 N px
211 -1.248558 19 N s 9 1.168243 2 C px
88 -1.077916 8 C pz 100 -1.016991 9 C s
Vector 219 Occ=0.000000D+00 E= 2.620341D+00
MO Center= 8.4D-02, -3.5D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.031642 7 C s 23 3.978977 3 C s
8 -2.963237 2 C s 38 -2.975015 4 C s
56 -2.206190 6 C px 88 2.134240 8 C pz
73 1.920485 7 C pz 26 -1.656393 3 C pz
85 -1.620284 8 C s 55 -1.609870 6 C s
Vector 220 Occ=0.000000D+00 E= 2.688493D+00
MO Center= 2.4D-02, 1.3D-01, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.992409 2 C s 38 -5.985159 4 C s
24 -3.595977 3 C px 55 2.994507 6 C s
85 -2.995293 8 C s 58 2.259621 6 C pz
26 -2.221490 3 C pz 39 -2.108206 4 C px
86 2.090365 8 C px 9 -1.748655 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714420D+00
MO Center= 1.6D-01, 5.0D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.996907 6 C s 85 3.996129 8 C s
70 -3.831554 7 C s 23 3.188852 3 C s
8 -2.789184 2 C s 38 -2.790671 4 C s
121 2.527786 13 N s 166 2.515431 16 N s
73 -2.068693 7 C pz 39 -2.001518 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739295D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.502665 13 N s 166 -3.499861 16 N s
151 -2.514038 15 O s 196 2.516225 18 O s
38 1.873066 4 C s 8 -1.846873 2 C s
24 1.290657 3 C px 136 -1.228106 14 O s
181 1.226296 17 O s 199 1.056590 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.754627D+00
MO Center= -2.2D-01, 2.5D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.507251 6 C s 85 3.513100 8 C s
211 3.393283 19 N s 8 -2.973748 2 C s
38 -2.958880 4 C s 70 -2.264511 7 C s
23 2.084132 3 C s 166 -2.071476 16 N s
121 -2.055381 13 N s 136 2.012335 14 O s
Vector 224 Occ=0.000000D+00 E= 2.764814D+00
MO Center= 6.6D-01, -2.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.622798 15 O s 196 2.624931 18 O s
8 -1.867580 2 C s 38 -1.865438 4 C s
211 1.705469 19 N s 124 1.572451 13 N pz
136 -1.319898 14 O s 168 1.314530 16 N py
181 -1.316660 17 O s 123 1.272167 13 N py
Vector 225 Occ=0.000000D+00 E= 2.774374D+00
MO Center= -1.5D+00, 1.2D-02, 2.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.420279 19 N px 226 -3.395688 20 O s
241 3.396805 21 O s 214 2.115696 19 N pz
242 1.833780 21 O px 229 1.697613 20 O pz
24 -1.226208 3 C px 232 -0.992510 20 O dxz
245 0.973633 21 O dxx 151 0.913546 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783539D+00
MO Center= 2.1D-01, 1.4D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.260941 4 C s 136 2.268087 14 O s
181 -2.266402 17 O s 8 2.245962 2 C s
212 1.716577 19 N px 151 -1.599529 15 O s
196 1.600396 18 O s 124 -1.589369 13 N pz
226 -1.532007 20 O s 241 1.531981 21 O s
Vector 227 Occ=0.000000D+00 E= 2.811809D+00
MO Center= -6.4D-01, 1.1D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.717017 3 C s 70 -5.265194 7 C s
55 4.929289 6 C s 85 4.930200 8 C s
211 -4.600577 19 N s 8 -4.230750 2 C s
38 -4.225060 4 C s 73 -2.489729 7 C pz
86 -2.238627 8 C px 39 -2.154790 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874119D+00
MO Center= 3.1D-01, 5.1D-02, -5.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.495694 3 C s 8 -3.935847 2 C s
38 -3.933751 4 C s 55 2.887106 6 C s
85 2.885917 8 C s 39 -2.087650 4 C px
58 1.940764 6 C pz 11 1.878608 2 C pz
86 -1.788810 8 C px 73 -1.481132 7 C pz
Vector 229 Occ=0.000000D+00 E= 2.895857D+00
MO Center= 3.0D-01, -5.2D-02, -5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.521565 2 C s 38 -1.463272 4 C s
24 -0.927560 3 C px 172 0.893661 16 N dxz
129 0.813073 13 N dyz 212 0.782300 19 N px
171 0.774211 16 N dxy 88 -0.738003 8 C pz
85 -0.714616 8 C s 125 -0.676994 13 N dxx
Vector 230 Occ=0.000000D+00 E= 2.900859D+00
MO Center= -8.8D-01, 1.9D-02, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.154727 6 C s 85 6.147876 8 C s
70 -5.681620 7 C s 8 -5.067316 2 C s
38 -5.082792 4 C s 23 4.342970 3 C s
39 -3.343447 4 C px 73 -3.209890 7 C pz
11 3.071540 2 C pz 26 -2.944706 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.995924D+00
MO Center= -1.9D-01, 6.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.720724 4 C s 8 1.711866 2 C s
71 -1.324860 7 C px 88 -1.283187 8 C pz
58 1.013032 6 C pz 56 -0.929273 6 C px
24 -0.864788 3 C px 73 -0.823067 7 C pz
172 -0.791278 16 N dxz 91 0.708186 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005409D+00
MO Center= -1.9D-01, -3.7D-02, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.325285 7 C s 23 3.162075 3 C s
55 1.589466 6 C s 85 1.592533 8 C s
56 1.380693 6 C px 73 -1.256110 7 C pz
8 -1.167324 2 C s 38 -1.167913 4 C s
211 -1.139045 19 N s 86 -1.120964 8 C px
Vector 233 Occ=0.000000D+00 E= 3.074118D+00
MO Center= -2.2D-01, 9.0D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.326105 3 C px 41 1.296264 4 C pz
9 1.215692 2 C px 88 -1.216854 8 C pz
56 -1.107121 6 C px 71 -1.104905 7 C px
91 1.083568 8 C dxz 44 1.056691 4 C dxz
26 0.818194 3 C pz 73 -0.686297 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.271250D+00
MO Center= -1.3D-01, 1.9D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.914373 2 C s 38 2.913746 4 C s
23 -2.758637 3 C s 55 -2.705805 6 C s
85 -2.704776 8 C s 70 2.081751 7 C s
73 1.669999 7 C pz 39 1.651702 4 C px
86 1.622248 8 C px 11 -1.478512 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.549452D+00
MO Center= -4.9D-01, 1.2D-01, 8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.786654 20 O s 241 2.783936 21 O s
136 2.650444 14 O s 181 2.644125 17 O s
151 1.497306 15 O s 196 1.485433 18 O s
55 -1.352951 6 C s 85 -1.353385 8 C s
211 -1.265613 19 N s 214 -1.256128 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588513D+00
MO Center= 6.8D-01, -5.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.034879 15 O s 196 -3.032607 18 O s
136 2.971356 14 O s 181 -2.983998 17 O s
121 -1.625891 13 N s 166 1.626904 16 N s
122 -1.474784 13 N px 169 -1.240272 16 N pz
58 -0.993744 6 C pz 86 -0.978251 8 C px
Vector 237 Occ=0.000000D+00 E= 3.635874D+00
MO Center= -2.5D-01, 1.7D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.939082 20 O s 241 2.939465 21 O s
136 -2.286339 14 O s 181 -2.295975 17 O s
151 -2.107047 15 O s 196 -2.101577 18 O s
211 -1.981174 19 N s 121 1.878320 13 N s
166 1.879394 16 N s 214 -1.089428 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.721779D+00
MO Center= -4.3D-01, 2.4D-04, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.907547 19 N s 226 -2.423095 20 O s
241 -2.406438 21 O s 121 1.793527 13 N s
166 1.792923 16 N s 58 1.553865 6 C pz
86 -1.368143 8 C px 8 -1.346069 2 C s
38 -1.350112 4 C s 11 1.122389 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.725849D+00
MO Center= 6.8D-01, -2.1D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.342695 14 O s 181 -4.291046 17 O s
151 -4.228010 15 O s 196 4.187861 18 O s
124 -2.493312 13 N pz 167 -2.007991 16 N px
168 1.720065 16 N py 123 -1.643417 13 N py
169 1.321652 16 N pz 182 -1.179312 17 O px
Vector 240 Occ=0.000000D+00 E= 3.742747D+00
MO Center= 6.7D-01, -1.1D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.376249 18 O s 151 4.339064 15 O s
181 -3.988914 17 O s 136 -3.957079 14 O s
124 2.385612 13 N pz 167 -1.869279 16 N px
168 1.694825 16 N py 123 1.605332 13 N py
169 1.474018 16 N pz 199 1.155450 18 O pz
Vector 241 Occ=0.000000D+00 E= 3.800458D+00
MO Center= 7.3D-02, 5.8D-03, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.365736 20 O s 241 -3.365560 21 O s
121 3.013395 13 N s 166 -3.011516 16 N s
212 -2.438116 19 N px 86 -2.374851 8 C px
56 -1.903108 6 C px 24 1.888891 3 C px
8 -1.698624 2 C s 38 1.697833 4 C s
Vector 242 Occ=0.000000D+00 E= 3.847859D+00
MO Center= -8.2D-01, 6.1D-03, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.877951 19 N s 26 -3.018442 3 C pz
121 -1.974586 13 N s 166 -1.975405 16 N s
214 -1.958455 19 N pz 86 1.934097 8 C px
24 1.868510 3 C px 70 1.804449 7 C s
56 -1.639246 6 C px 73 1.646569 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.880883D+00
MO Center= -1.3D+00, 3.9D-02, 2.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.849862 20 O s 241 -6.848620 21 O s
212 -5.035813 19 N px 24 3.814407 3 C px
214 -3.116003 19 N pz 26 2.358900 3 C pz
242 -2.276012 21 O px 229 -2.152678 20 O pz
41 2.086075 4 C pz 9 1.867192 2 C px
Vector 244 Occ=0.000000D+00 E= 3.957991D+00
MO Center= -4.2D-02, 2.2D-02, 6.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358917 7 C s 4 1.307976 2 C s
34 1.308379 4 C s 51 1.141012 6 C s
81 1.141195 8 C s 19 1.122753 3 C s
77 -0.841866 7 C dyy 74 -0.806297 7 C dxx
79 -0.798377 7 C dzz 15 -0.779652 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.008467D+00
MO Center= -2.1D-01, 1.9D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.748395 2 C s 34 -1.755292 4 C s
12 -1.153963 2 C dxx 47 1.123987 4 C dzz
51 -1.116207 6 C s 81 1.119193 8 C s
42 1.104823 4 C dxx 15 -1.080158 2 C dyy
45 1.085099 4 C dyy 17 -1.066323 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016054D+00
MO Center= 1.5D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.819798 7 C s 19 -1.398772 3 C s
74 -1.138506 7 C dxx 79 -1.137071 7 C dzz
77 -1.095694 7 C dyy 151 -1.024488 15 O s
196 -1.018682 18 O s 4 -0.989082 2 C s
34 -0.976475 4 C s 8 -0.955803 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170504D+00
MO Center= 9.9D-01, 2.7D-04, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.121907 9 C s 96 2.206001 9 C s
109 -1.606462 9 C dzz 104 -1.568309 9 C dxx
107 -1.575502 9 C dyy 73 1.444381 7 C pz
56 -1.282900 6 C px 70 1.247512 7 C s
26 -1.221619 3 C pz 151 -1.198402 15 O s
Vector 248 Occ=0.000000D+00 E= 4.253536D+00
MO Center= 7.6D-02, 2.2D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.879278 2 C s 38 -1.880135 4 C s
51 1.667289 6 C s 81 -1.667118 8 C s
55 1.338652 6 C s 85 -1.339262 8 C s
94 1.307142 8 C dzz 64 -1.299065 6 C dzz
59 -1.269336 6 C dxx 89 1.259629 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.305545D+00
MO Center= -3.8D-02, 2.4D-02, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.981322 3 C s 19 1.728149 3 C s
8 -1.711347 2 C s 38 -1.711762 4 C s
70 1.704282 7 C s 66 1.409598 7 C s
27 -1.400549 3 C dxx 32 -1.364621 3 C dzz
26 -1.261179 3 C pz 100 -1.241715 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600182D+00
MO Center= 1.4D-02, 2.0D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.168755 2 C s 23 -3.169672 3 C s
38 3.169283 4 C s 70 3.163530 7 C s
55 -3.109309 6 C s 85 -3.110011 8 C s
39 1.434393 4 C px 26 1.306830 3 C pz
11 -1.252963 2 C pz 86 1.174260 8 C px
center of mass
--------------
x = -0.03217370 y = 0.01252479 z = 0.05362945
moments of inertia (a.u.)
------------------
3464.809344518408 191.785340581577 86.927852956417
191.785340581577 6614.870545839910 -56.186610073998
86.927852956417 -56.186610073998 3362.874563788799
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 0.313365 0.327186 0.327186 -0.341006
1 0 1 0 0.012036 -0.788771 -0.788771 1.589578
1 0 0 1 -0.507348 -0.625793 -0.625793 0.744237
2 2 0 0 -77.444713 -868.505086 -868.505086 1659.565460
2 1 1 0 1.736315 49.178223 49.178223 -96.620131
2 1 0 1 -2.212294 30.051725 30.051725 -62.315744
2 0 2 0 -64.771593 -60.403155 -60.403155 56.034718
2 0 1 1 -1.648636 -14.767513 -14.767513 27.886390
2 0 0 2 -75.458197 -902.429593 -902.429593 1729.400989
Line search:
step= 1.00 grad=-2.7D-05 hess= 1.8D-05 energy= -884.157125 mode=downhill
new step= 0.77 predicted energy= -884.157126
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09014560 -0.02570424 2.34905567
2 C 6.0000 0.57001079 -0.01519008 1.38894245
3 C 6.0000 -0.82124781 0.02753021 1.32972690
4 C 6.0000 -1.49459631 0.08929081 0.11164591
5 H 1.0000 -2.58368428 0.16053922 0.07616269
6 C 6.0000 -0.73928243 0.06616249 -1.06379335
7 C 6.0000 0.67738583 0.00422703 -1.09454961
8 C 6.0000 1.28313687 -0.03595980 0.18737864
9 C 6.0000 1.47031684 0.02734369 -2.37515804
10 H 1.0000 1.64062127 -1.00223657 -2.73398950
11 H 1.0000 0.93055843 0.56033673 -3.16934755
12 H 1.0000 2.45784829 0.48385255 -2.22514539
13 N 7.0000 2.76099840 -0.11720627 0.33651508
14 O 8.0000 3.25551269 0.46645671 1.30947508
15 O 8.0000 3.38400951 -0.78614729 -0.49959185
16 N 7.0000 -1.53378241 0.09944764 -2.32098170
17 O 8.0000 -2.57962011 0.76106906 -2.30171819
18 O 8.0000 -1.11170731 -0.55967565 -3.28124276
19 N 7.0000 -1.60154651 0.03233314 2.59143070
20 O 8.0000 -0.96045402 -0.01443822 3.64939143
21 O 8.0000 -2.83427992 0.08268455 2.49017717
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.7271906591
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3454324565 1.6229506261 0.7229504920
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1129.9
Time prior to 1st pass: 1130.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1571180909 -1.98D+03 2.51D-05 1.38D-05 1138.0
d= 0,ls=0.0,diis 2 -884.1571215781 -3.49D-06 1.01D-05 1.19D-06 1146.1
d= 0,ls=0.0,diis 3 -884.1571205105 1.07D-06 9.09D-06 1.15D-05 1154.5
d= 0,ls=0.0,diis 4 -884.1571216341 -1.12D-06 2.43D-06 6.81D-07 1163.0
d= 0,ls=0.0,diis 5 -884.1571216951 -6.11D-08 7.99D-07 1.12D-07 1171.1
Total DFT energy = -884.157121695128
One electron energy = -3374.848623717576
Coulomb energy = 1509.718418173247
Exchange-Corr. energy = -110.754106809873
Nuclear repulsion energy = 1091.727190659075
Numeric. integr. density = 116.000005188376
Total iterative time = 41.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883547D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992187 18 O s 192 0.026897 18 O s
146 0.025829 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883545D+01
MO Center= 3.4D+00, -7.9D-01, -5.0D-01, r^2= 3.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992187 15 O s 147 0.026898 15 O s
191 -0.025841 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883462D+01
MO Center= -2.6D+00, 7.6D-01, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992487 17 O s 177 0.026929 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883461D+01
MO Center= 3.3D+00, 4.7D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992487 14 O s 132 0.026929 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883122D+01
MO Center= -2.8D+00, 8.3D-02, 2.5D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992315 21 O s 237 0.026807 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883121D+01
MO Center= -9.6D-01, -1.4D-02, 3.6D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992316 20 O s 222 0.026812 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425771D+01
MO Center= -1.5D+00, 9.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992474 16 N s 162 0.036266 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425770D+01
MO Center= 2.8D+00, -1.2D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992474 13 N s 117 0.036266 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425531D+01
MO Center= -1.6D+00, 3.2D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036293 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001064D+01
MO Center= 1.1D+00, -2.8D-02, 8.6D-02, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.951219 8 C s 50 0.282381 6 C s
81 0.050919 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001063D+01
MO Center= -5.8D-01, 5.8D-02, -9.6D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.951280 6 C s 80 -0.282588 8 C s
51 0.050891 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000536D+01
MO Center= -8.2D-01, 2.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053268 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000093D+01
MO Center= 6.8D-01, 4.2D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992291 7 C s 66 0.053198 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979258D+00
MO Center= -1.5D+00, 8.9D-02, 1.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992020 4 C s 34 0.053727 4 C s
3 -0.026899 2 C s 38 -0.025093 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979251D+00
MO Center= 5.7D-01, -1.5D-02, 1.4D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992020 2 C s 4 0.053734 2 C s
33 0.026915 4 C s 8 -0.025324 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935751D+00
MO Center= 1.5D+00, 2.7D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992549 9 C s 96 0.053794 9 C s
Vector 17 Occ=2.000000D+00 E=-1.153240D+00
MO Center= 4.2D-01, -6.7D-03, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.262139 16 N s 117 0.235941 13 N s
166 0.177043 16 N s 177 0.172884 17 O s
192 0.172447 18 O s 121 0.158270 13 N s
132 0.155562 14 O s 147 0.155101 15 O s
196 0.143604 18 O s 181 0.139443 17 O s
Vector 18 Occ=2.000000D+00 E=-1.153136D+00
MO Center= 9.2D-01, -3.2D-02, -9.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.260935 13 N s 162 -0.234601 16 N s
121 0.186384 13 N s 132 0.172737 14 O s
147 0.172514 15 O s 166 -0.168669 16 N s
177 -0.155350 17 O s 192 -0.155216 18 O s
136 0.142942 14 O s 151 0.143022 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149876D+00
MO Center= -1.7D+00, 3.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352845 19 N s 211 0.241617 19 N s
222 0.232206 20 O s 237 0.232241 21 O s
226 0.189922 20 O s 241 0.189958 21 O s
206 -0.164249 19 N s 238 0.129958 21 O px
225 -0.109947 20 O pz 221 -0.105824 20 O s
Vector 20 Occ=2.000000D+00 E=-9.918782D-01
MO Center= 1.7D-01, 3.8D-03, -1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.245025 17 O s 192 -0.245661 18 O s
196 -0.235218 18 O s 181 0.233655 17 O s
132 0.196827 14 O s 147 -0.197195 15 O s
151 -0.189062 15 O s 136 0.187847 14 O s
163 -0.169225 16 N px 120 0.167600 13 N pz
Vector 21 Occ=2.000000D+00 E=-9.917594D-01
MO Center= 1.2D+00, -5.0D-02, -7.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.246197 15 O s 132 0.244643 14 O s
151 -0.234503 15 O s 136 0.232680 14 O s
120 0.208454 13 N pz 192 0.197801 18 O s
177 -0.196412 17 O s 196 0.188156 18 O s
181 -0.186655 17 O s 119 0.143345 13 N py
Vector 22 Occ=2.000000D+00 E=-9.889460D-01
MO Center= -1.8D+00, 3.3D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314512 20 O s 241 -0.314490 21 O s
222 0.312779 20 O s 237 -0.312755 21 O s
208 0.277194 19 N px 210 0.171481 19 N pz
221 -0.141372 20 O s 236 0.141361 21 O s
238 -0.128480 21 O px 225 -0.118186 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.675859D-01
MO Center= -3.4D-02, 2.1D-02, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184391 6 C s 81 0.184349 8 C s
66 0.176993 7 C s 19 0.175640 3 C s
4 0.161186 2 C s 34 0.161204 4 C s
55 0.130532 6 C s 85 0.130525 8 C s
23 0.124030 3 C s 50 -0.095673 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922627D-01
MO Center= -3.0D-01, 2.0D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262980 3 C s 66 -0.192023 7 C s
210 -0.163614 19 N pz 23 0.161663 3 C s
18 -0.131851 3 C s 70 -0.118974 7 C s
211 0.114712 19 N s 51 -0.110072 6 C s
81 -0.109444 8 C s 4 0.101945 2 C s
Vector 25 Occ=2.000000D+00 E=-7.876935D-01
MO Center= 2.3D-01, 1.5D-02, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227386 6 C s 81 -0.227737 8 C s
118 0.180142 13 N px 165 0.152125 16 N pz
4 -0.149624 2 C s 34 0.149862 4 C s
55 0.140872 6 C s 85 -0.141105 8 C s
50 -0.113372 6 C s 80 0.113547 8 C s
Vector 26 Occ=2.000000D+00 E=-7.157643D-01
MO Center= 5.5D-01, 2.5D-02, -8.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243226 9 C s 100 0.230006 9 C s
66 0.184792 7 C s 70 0.167495 7 C s
95 -0.129490 9 C s 52 0.119573 6 C px
210 -0.116359 19 N pz 211 0.114941 19 N s
118 0.111589 13 N px 84 -0.106995 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.836258D-01
MO Center= -2.2D-01, 9.4D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187021 19 N s 118 -0.176243 13 N px
210 -0.176053 19 N pz 82 0.171563 8 C px
22 0.164769 3 C pz 121 0.159275 13 N s
166 0.159466 16 N s 54 -0.153177 6 C pz
207 0.151406 19 N s 165 0.148477 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729373D-01
MO Center= -1.1D-01, 6.3D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.236100 2 C s 34 -0.235983 4 C s
8 0.227573 2 C s 38 -0.227460 4 C s
20 0.170020 3 C px 121 -0.165323 13 N s
166 0.165144 16 N s 54 -0.160919 6 C pz
118 0.138893 13 N px 82 -0.134222 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339995D-01
MO Center= 4.8D-01, 2.6D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278410 9 C s 96 0.246720 9 C s
211 -0.190570 19 N s 66 -0.161326 7 C s
69 -0.159189 7 C pz 52 -0.155750 6 C px
8 0.151734 2 C s 38 0.151707 4 C s
70 -0.146766 7 C s 84 0.133443 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604290D-01
MO Center= 4.8D-01, 3.6D-02, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262118 13 N s 166 -0.262591 16 N s
136 -0.238520 14 O s 181 0.238895 17 O s
67 -0.193130 7 C px 151 -0.188457 15 O s
196 0.188971 18 O s 117 0.168524 13 N s
162 -0.168838 16 N s 55 0.164076 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561348D-01
MO Center= -2.1D-01, -5.5D-02, 3.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245493 19 N s 151 0.200962 15 O s
196 0.200593 18 O s 226 -0.198185 20 O s
241 -0.198265 21 O s 121 -0.190817 13 N s
166 -0.190257 16 N s 5 0.179855 2 C px
37 -0.169266 4 C pz 19 -0.159353 3 C s
Vector 32 Occ=2.000000D+00 E=-5.284705D-01
MO Center= -7.7D-01, 4.9D-02, 1.3D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267146 20 O s 241 0.267022 21 O s
211 -0.228274 19 N s 210 -0.187165 19 N pz
238 -0.180396 21 O px 223 0.173948 20 O px
136 0.155838 14 O s 181 0.155811 17 O s
222 0.148610 20 O s 237 0.148566 21 O s
Vector 33 Occ=2.000000D+00 E=-5.220586D-01
MO Center= 2.9D-01, -4.8D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.178545 13 N py 164 -0.177188 16 N py
20 0.163029 3 C px 120 -0.162877 13 N pz
37 -0.161590 4 C pz 84 -0.158174 8 C pz
52 -0.147701 6 C px 165 0.143407 16 N pz
5 -0.142256 2 C px 149 0.140593 15 O py
Vector 34 Occ=2.000000D+00 E=-5.085889D-01
MO Center= 2.8D-01, -5.3D-03, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.237232 13 N py 164 0.222913 16 N py
163 0.192542 16 N px 134 0.157998 14 O py
150 -0.157285 15 O pz 179 0.156686 17 O py
120 -0.151805 13 N pz 209 0.142256 19 N py
193 0.133207 18 O px 123 0.122330 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024677D-01
MO Center= -1.4D+00, 4.5D-02, 2.3D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.469523 19 N py 213 0.242482 19 N py
239 0.237154 21 O py 224 0.234674 20 O py
21 0.128590 3 C py 243 0.121538 21 O py
228 0.120341 20 O py 163 -0.072048 16 N px
181 -0.061348 17 O s 25 0.060612 3 C py
Vector 36 Occ=2.000000D+00 E=-4.987393D-01
MO Center= 2.1D-01, 1.8D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239297 13 N px 165 0.197884 16 N pz
82 -0.182692 8 C px 7 -0.172937 2 C pz
54 -0.168650 6 C pz 136 -0.144228 14 O s
181 0.143705 17 O s 163 0.140021 16 N px
35 -0.132951 4 C px 151 -0.133073 15 O s
Vector 37 Occ=2.000000D+00 E=-4.928841D-01
MO Center= 2.5D-02, 1.0D-01, -4.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.198160 16 N py 136 -0.191286 14 O s
181 -0.191857 17 O s 119 0.186866 13 N py
135 -0.173850 14 O pz 178 0.165789 17 O px
118 0.159846 13 N px 5 0.158429 2 C px
23 -0.159151 3 C s 165 -0.138885 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.888970D-01
MO Center= 4.8D-01, -4.1D-02, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267419 13 N py 164 -0.266125 16 N py
151 0.202862 15 O s 196 -0.202972 18 O s
178 -0.181957 17 O px 136 -0.180586 14 O s
181 0.180031 17 O s 195 0.176916 18 O pz
150 -0.156311 15 O pz 135 -0.154981 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794390D-01
MO Center= 2.1D-01, -8.0D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.199601 15 O s 196 0.199473 18 O s
120 0.190313 13 N pz 8 -0.163944 2 C s
38 -0.163983 4 C s 35 0.158323 4 C px
7 -0.150433 2 C pz 136 -0.149503 14 O s
181 -0.149638 17 O s 195 -0.145544 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733267D-01
MO Center= -1.0D+00, 2.8D-02, 1.7D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.276892 20 O s 238 -0.276176 21 O px
241 0.277038 21 O s 208 0.262356 19 N px
225 -0.258453 20 O pz 210 0.162151 19 N pz
120 0.152385 13 N pz 222 -0.139681 20 O s
237 0.139768 21 O s 163 0.136067 16 N px
Vector 41 Occ=2.000000D+00 E=-4.646301D-01
MO Center= 3.3D-01, 8.8D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.184827 7 C s 99 0.167950 9 C pz
120 0.154247 13 N pz 210 0.151777 19 N pz
7 0.147863 2 C pz 151 0.146421 15 O s
196 0.146525 18 O s 136 -0.134354 14 O s
181 -0.134440 17 O s 66 0.130470 7 C s
Vector 42 Occ=2.000000D+00 E=-4.540160D-01
MO Center= -2.3D-02, 5.8D-02, 4.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.192476 13 N pz 84 -0.176655 8 C pz
163 0.170542 16 N px 37 -0.163713 4 C pz
67 0.162588 7 C px 238 0.162636 21 O px
52 -0.150441 6 C px 179 0.147821 17 O py
41 -0.146247 4 C pz 208 -0.146158 19 N px
Vector 43 Occ=2.000000D+00 E=-4.162312D-01
MO Center= 8.9D-01, -8.9D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322629 9 C py 68 0.247075 7 C py
110 -0.179794 10 H s 102 0.160771 9 C py
53 0.144875 6 C py 83 0.143965 8 C py
72 0.126789 7 C py 111 -0.122447 10 H s
6 0.099890 2 C py 36 0.098187 4 C py
Vector 44 Occ=2.000000D+00 E=-4.036869D-01
MO Center= -1.3D-01, 7.4D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.254420 4 C px 5 0.246708 2 C px
20 -0.237323 3 C px 97 0.172215 9 C px
1 0.165678 1 H s 48 -0.165668 5 H s
7 0.161893 2 C pz 9 0.147816 2 C px
37 0.148137 4 C pz 22 -0.146817 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.879265D-01
MO Center= 6.1D-01, 4.2D-02, -9.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314597 7 C pz 99 -0.290877 9 C pz
84 -0.200831 8 C pz 67 -0.194412 7 C px
7 0.193045 2 C pz 52 0.180537 6 C px
97 0.181349 9 C px 103 -0.161340 9 C pz
35 -0.148161 4 C px 37 0.134577 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759890D-01
MO Center= 3.0D-01, -7.9D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.275133 9 C py 21 -0.227807 3 C py
6 -0.209908 2 C py 36 -0.210042 4 C py
110 -0.173889 10 H s 53 -0.151145 6 C py
83 -0.151234 8 C py 102 0.141232 9 C py
25 -0.129153 3 C py 111 -0.127094 10 H s
Vector 47 Occ=2.000000D+00 E=-3.752385D-01
MO Center= 1.0D+00, 1.4D-01, -1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.307985 9 C px 114 0.198206 12 H s
112 -0.195772 11 H s 99 0.190515 9 C pz
115 0.160037 12 H s 113 -0.157789 11 H s
84 0.151601 8 C pz 101 0.149930 9 C px
35 -0.149094 4 C px 67 -0.136158 7 C px
Vector 48 Occ=2.000000D+00 E=-3.071943D-01
MO Center= -1.2D-01, 5.1D-02, 2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268332 8 C py 53 -0.266456 6 C py
6 0.246200 2 C py 36 -0.243449 4 C py
10 0.167768 2 C py 40 -0.167034 4 C py
87 0.165566 8 C py 57 -0.164181 6 C py
180 -0.155947 17 O pz 224 0.144832 20 O py
Vector 49 Occ=2.000000D+00 E=-3.010820D-01
MO Center= 7.3D-01, -4.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.271410 15 O py 134 0.265234 14 O py
179 0.262447 17 O py 194 -0.261780 18 O py
150 0.202538 15 O pz 193 -0.202003 18 O px
153 -0.191296 15 O py 198 -0.185067 18 O py
138 0.183270 14 O py 183 0.181075 17 O py
Vector 50 Occ=2.000000D+00 E=-2.973161D-01
MO Center= 7.1D-01, -1.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.274297 15 O py 194 0.270817 18 O py
134 0.262372 14 O py 179 -0.255262 17 O py
135 -0.197761 14 O pz 153 -0.190397 15 O py
198 0.188397 18 O py 138 0.183847 14 O py
183 -0.178652 17 O py 178 -0.174383 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951706D-01
MO Center= -1.6D+00, 2.8D-02, 2.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449487 20 O py 239 -0.449693 21 O py
228 0.312660 20 O py 243 -0.312835 21 O py
83 -0.092181 8 C py 53 0.091185 6 C py
87 -0.072235 8 C py 57 0.071804 6 C py
150 -0.071036 15 O pz 6 -0.069997 2 C py
Vector 52 Occ=2.000000D+00 E=-2.924253D-01
MO Center= 1.1D-01, -1.1D-01, -1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.238965 3 C py 68 -0.209373 7 C py
148 -0.197975 15 O px 193 0.158624 18 O px
25 0.148303 3 C py 53 -0.144038 6 C py
240 -0.143990 21 O pz 72 -0.142918 7 C py
23 -0.139355 3 C s 83 -0.138754 8 C py
Vector 53 Occ=2.000000D+00 E=-2.891974D-01
MO Center= -7.1D-02, 1.4D-01, 1.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.262313 14 O px 180 -0.262571 17 O pz
21 0.219379 3 C py 137 0.178534 14 O px
184 -0.177682 17 O pz 68 -0.163725 7 C py
148 0.156627 15 O px 240 0.156193 21 O pz
25 0.152855 3 C py 195 -0.153269 18 O pz
Vector 54 Occ=2.000000D+00 E=-2.790030D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.329303 21 O pz 225 0.287526 20 O pz
23 0.256625 3 C s 244 0.226233 21 O pz
223 -0.224601 20 O px 133 -0.202656 14 O px
229 0.201858 20 O pz 180 0.190540 17 O pz
22 0.170467 3 C pz 238 -0.157267 21 O px
Vector 55 Occ=2.000000D+00 E=-2.774195D-01
MO Center= 6.8D-01, -9.9D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.309293 15 O px 133 0.271807 14 O px
180 0.230945 17 O pz 193 0.230470 18 O px
195 0.229749 18 O pz 152 0.220426 15 O px
137 0.192523 14 O px 199 0.168161 18 O pz
82 0.166987 8 C px 184 0.161965 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.637968D-01
MO Center= 6.7D-01, -1.7D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.287020 18 O px 148 0.284526 15 O px
180 0.243523 17 O pz 133 -0.197269 14 O px
197 -0.197280 18 O px 152 0.191473 15 O px
150 0.189936 15 O pz 184 0.162887 17 O pz
195 -0.162798 18 O pz 68 -0.150226 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635121D-01
MO Center= -1.7D+00, 3.7D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.468474 21 O pz 223 0.451822 20 O px
244 0.315108 21 O pz 227 0.309008 20 O px
225 -0.150952 20 O pz 8 -0.129092 2 C s
38 0.125797 4 C s 88 0.121228 8 C pz
41 -0.104102 4 C pz 9 -0.096111 2 C px
Vector 58 Occ=2.000000D+00 E=-2.580617D-01
MO Center= 5.3D-01, 6.7D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.300615 17 O pz 133 0.275791 14 O px
193 -0.247124 18 O px 148 -0.210385 15 O px
184 0.203512 17 O pz 137 0.185477 14 O px
150 -0.181473 15 O pz 134 -0.172925 14 O py
197 -0.167003 18 O px 179 0.156675 17 O py
Vector 59 Occ=0.000000D+00 E=-1.506264D-01
MO Center= -5.2D-01, 1.7D-02, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.306976 19 N py 68 0.300901 7 C py
72 0.278149 7 C py 224 -0.268189 20 O py
239 -0.268321 21 O py 228 -0.223516 20 O py
243 -0.223609 21 O py 213 0.215531 19 N py
25 0.182985 3 C py 10 -0.163952 2 C py
Vector 60 Occ=0.000000D+00 E=-1.476041D-01
MO Center= 3.3D-01, -1.4D-02, -5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.247708 4 C py 6 0.246419 2 C py
10 0.246711 2 C py 36 -0.246290 4 C py
119 -0.229157 13 N py 164 0.223704 16 N py
149 0.197859 15 O py 194 -0.195821 18 O py
134 0.187171 14 O py 179 -0.181606 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357754D-01
MO Center= -3.1D-02, 2.4D-04, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.269855 19 N py 119 0.251408 13 N py
164 0.245734 16 N py 224 -0.211497 20 O py
239 -0.211212 21 O py 123 0.208490 13 N py
168 0.205762 16 N py 70 -0.200761 7 C s
213 0.201574 19 N py 134 -0.191988 14 O py
Vector 62 Occ=0.000000D+00 E=-7.522409D-02
MO Center= 2.2D-01, 2.4D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.350819 6 C py 87 -0.349722 8 C py
53 0.323277 6 C py 83 -0.323686 8 C py
10 0.298223 2 C py 40 -0.295517 4 C py
6 0.239100 2 C py 36 -0.238032 4 C py
119 0.223263 13 N py 164 -0.216661 16 N py
Vector 63 Occ=0.000000D+00 E=-6.544621D-02
MO Center= -3.7D-01, -5.7D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.369768 3 C py 209 -0.355692 19 N py
21 0.342141 3 C py 72 0.340573 7 C py
68 0.307972 7 C py 213 -0.285818 19 N py
57 -0.219750 6 C py 87 -0.217830 8 C py
53 -0.209169 6 C py 83 -0.207349 8 C py
Vector 64 Occ=0.000000D+00 E= 8.865117D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778476 13 N s 166 0.778532 16 N s
211 0.672709 19 N s 55 -0.602088 6 C s
85 -0.602080 8 C s 2 0.533124 1 H s
49 0.533155 5 H s 100 0.482940 9 C s
23 -0.413218 3 C s 86 -0.331785 8 C px
Vector 65 Occ=0.000000D+00 E= 4.797877D-02
MO Center= -4.5D-02, -6.1D-02, 6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.515245 10 H s 25 -0.484250 3 C py
10 0.443419 2 C py 40 0.438207 4 C py
87 -0.366283 8 C py 57 -0.359478 6 C py
21 -0.347134 3 C py 6 0.292599 2 C py
36 0.291511 4 C py 72 0.290144 7 C py
Vector 66 Occ=0.000000D+00 E= 6.347110D-02
MO Center= 2.3D-01, 7.1D-02, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.813935 13 N s 166 -0.812926 16 N s
2 0.734469 1 H s 49 -0.737285 5 H s
113 -0.556237 11 H s 115 0.551231 12 H s
39 -0.385814 4 C px 9 -0.372884 2 C px
101 -0.374726 9 C px 86 -0.338254 8 C px
Vector 67 Occ=0.000000D+00 E= 6.559426D-02
MO Center= 1.5D-02, 8.7D-02, -1.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.159773 9 C s 211 -0.874887 19 N s
58 0.545018 6 C pz 2 -0.535485 1 H s
49 -0.530699 5 H s 115 -0.521232 12 H s
113 -0.517079 11 H s 11 0.485761 2 C pz
86 -0.476911 8 C px 39 -0.401171 4 C px
Vector 68 Occ=0.000000D+00 E= 8.436340D-02
MO Center= 1.2D+00, -1.9D-01, -2.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.848536 9 C s 111 -1.247867 10 H s
113 -0.806105 11 H s 115 -0.806061 12 H s
121 -0.590978 13 N s 166 -0.590443 16 N s
70 -0.472993 7 C s 103 -0.459548 9 C pz
211 0.389212 19 N s 102 -0.283447 9 C py
Vector 69 Occ=0.000000D+00 E= 1.067647D-01
MO Center= 1.2D+00, 3.1D-01, -1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196674 11 H s 115 -1.196996 12 H s
101 0.895556 9 C px 55 0.779379 6 C s
85 -0.779506 8 C s 103 0.553026 9 C pz
121 0.542878 13 N s 166 -0.543316 16 N s
11 -0.324618 2 C pz 97 0.287148 9 C px
Vector 70 Occ=0.000000D+00 E= 1.157829D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.297822 1 H s 49 1.298844 5 H s
39 1.061868 4 C px 26 1.033785 3 C pz
211 -0.995680 19 N s 11 -0.897460 2 C pz
73 0.763177 7 C pz 86 0.702501 8 C px
24 -0.638909 3 C px 100 0.618437 9 C s
Vector 71 Occ=0.000000D+00 E= 1.286368D-01
MO Center= 1.3D+00, -2.5D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.327955 10 H s 102 1.173828 9 C py
113 -0.885930 11 H s 115 -0.885796 12 H s
70 0.668469 7 C s 98 0.415142 9 C py
72 -0.383546 7 C py 151 0.286504 15 O s
196 0.286483 18 O s 23 0.282421 3 C s
Vector 72 Occ=0.000000D+00 E= 1.342867D-01
MO Center= -3.4D-01, 6.3D-02, 5.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.197538 1 H s 49 -1.196898 5 H s
8 -1.096406 2 C s 38 1.096752 4 C s
121 -0.791808 13 N s 166 0.790896 16 N s
55 -0.784274 6 C s 85 0.785308 8 C s
39 -0.574797 4 C px 9 -0.430713 2 C px
Vector 73 Occ=0.000000D+00 E= 1.508761D-01
MO Center= 5.3D-01, 4.4D-02, -8.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.902066 7 C s 23 1.533763 3 C s
103 -0.949929 9 C pz 100 -0.842993 9 C s
55 -0.804602 6 C s 85 -0.803471 8 C s
41 -0.627391 4 C pz 9 0.576496 2 C px
101 0.571304 9 C px 121 0.544056 13 N s
Vector 74 Occ=0.000000D+00 E= 1.799728D-01
MO Center= 3.2D-01, 4.1D-02, -5.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.821019 13 N s 166 -0.822638 16 N s
122 0.727464 13 N px 24 0.684837 3 C px
136 -0.673164 14 O s 181 0.674167 17 O s
8 -0.552381 2 C s 38 0.550865 4 C s
169 0.551852 16 N pz 167 0.513673 16 N px
Vector 75 Occ=0.000000D+00 E= 1.839866D-01
MO Center= -1.5D+00, 4.2D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.156366 19 N s 214 0.989392 19 N pz
70 0.923389 7 C s 226 -0.851572 20 O s
241 -0.851477 21 O s 26 0.789175 3 C pz
212 -0.611334 19 N px 242 -0.613055 21 O px
227 0.532986 20 O px 9 -0.511569 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928747D-01
MO Center= 8.1D-01, 3.7D-03, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.175975 9 C s 122 0.747242 13 N px
8 0.725235 2 C s 38 0.726274 4 C s
58 -0.690754 6 C pz 121 0.689563 13 N s
166 0.686933 16 N s 169 -0.657311 16 N pz
86 0.634634 8 C px 151 -0.611007 15 O s
Vector 77 Occ=0.000000D+00 E= 2.025059D-01
MO Center= -1.9D-01, 9.3D-02, 3.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.159947 2 C pz 55 -1.147659 6 C s
85 1.145613 8 C s 58 -1.107257 6 C pz
86 -1.056197 8 C px 39 0.938885 4 C px
41 -0.713003 4 C pz 8 -0.688789 2 C s
38 0.688836 4 C s 2 -0.681222 1 H s
Vector 78 Occ=0.000000D+00 E= 2.110787D-01
MO Center= 3.4D-01, 3.8D-03, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.845411 7 C pz 100 1.678758 9 C s
23 1.647305 3 C s 103 1.269017 9 C pz
71 -1.136770 7 C px 55 -1.043150 6 C s
85 -1.045727 8 C s 86 0.932454 8 C px
9 0.912408 2 C px 41 -0.894223 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.396529D-01
MO Center= 1.8D-01, 2.4D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.160827 6 C s 85 -2.159876 8 C s
71 1.231540 7 C px 41 0.839620 4 C pz
24 0.802260 3 C px 73 0.763496 7 C pz
9 0.653637 2 C px 101 -0.629654 9 C px
11 -0.568886 2 C pz 113 -0.545986 11 H s
Vector 80 Occ=0.000000D+00 E= 2.529014D-01
MO Center= 2.5D-02, 1.6D-02, -3.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.831797 3 C s 55 -1.036855 6 C s
85 -1.039427 8 C s 41 -0.972508 4 C pz
9 0.819787 2 C px 70 -0.749096 7 C s
88 -0.702790 8 C pz 56 0.696170 6 C px
136 0.609401 14 O s 167 0.606003 16 N px
Vector 81 Occ=0.000000D+00 E= 2.644637D-01
MO Center= -2.1D-02, 1.8D-03, 3.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.821130 13 N pz 212 -0.794320 19 N px
136 -0.689270 14 O s 181 0.689848 17 O s
167 0.686405 16 N px 151 0.656019 15 O s
196 -0.656665 18 O s 241 -0.619649 21 O s
168 -0.616458 16 N py 226 0.619373 20 O s
Vector 82 Occ=0.000000D+00 E= 3.544502D-01
MO Center= -6.8D-02, 8.3D-02, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.361122 4 C pz 24 3.341167 3 C px
9 3.278841 2 C px 88 -2.779587 8 C pz
56 -2.533021 6 C px 71 -2.514335 7 C px
73 -2.082581 7 C pz 26 1.546141 3 C pz
58 1.478278 6 C pz 8 -1.272470 2 C s
Vector 83 Occ=0.000000D+00 E= 3.546125D-01
MO Center= 2.4D-01, 5.5D-02, -5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.642887 4 C s 8 3.415184 2 C s
23 -2.839828 3 C s 55 -2.828942 6 C s
85 -2.776596 8 C s 26 2.745096 3 C pz
39 2.659291 4 C px 11 -2.566006 2 C pz
86 2.508700 8 C px 58 -2.334468 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.646004D-01
MO Center= 3.2D-01, 1.3D-02, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.507913 7 C s 56 -2.249782 6 C px
73 2.068022 7 C pz 88 1.788571 8 C pz
23 -1.654857 3 C s 86 1.484984 8 C px
71 -1.282754 7 C px 9 -0.970989 2 C px
100 0.964955 9 C s 169 -0.949770 16 N pz
Vector 85 Occ=0.000000D+00 E= 3.707503D-01
MO Center= -5.4D-01, 5.4D-03, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.477251 2 C s 38 -2.474573 4 C s
88 -1.482164 8 C pz 71 -1.385750 7 C px
58 1.375626 6 C pz 24 -1.290636 3 C px
212 1.042063 19 N px 56 -0.969466 6 C px
73 -0.852106 7 C pz 39 -0.826837 4 C px
Vector 86 Occ=0.000000D+00 E= 4.152775D-01
MO Center= 1.6D-02, -1.7D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.414289 7 C py 6 0.407229 2 C py
36 0.407123 4 C py 53 0.391288 6 C py
83 0.391985 8 C py 21 0.358904 3 C py
70 0.309516 7 C s 40 -0.304346 4 C py
87 -0.303221 8 C py 10 -0.299750 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258436D-01
MO Center= 3.9D-02, 2.2D-01, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.012254 7 C s 73 0.566471 7 C pz
55 0.532648 6 C s 85 0.533150 8 C s
122 0.530948 13 N px 86 0.511891 8 C px
169 -0.498851 16 N pz 23 0.494189 3 C s
51 -0.491306 6 C s 81 -0.491343 8 C s
Vector 88 Occ=0.000000D+00 E= 4.323525D-01
MO Center= 6.5D-01, -1.2D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.272775 8 C px 85 -1.233631 8 C s
55 1.226675 6 C s 58 -1.221071 6 C pz
122 -1.056863 13 N px 169 -0.891587 16 N pz
167 -0.576646 16 N px 101 -0.454948 9 C px
71 0.419265 7 C px 56 -0.409070 6 C px
Vector 89 Occ=0.000000D+00 E= 4.365098D-01
MO Center= -8.1D-01, -1.2D-02, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.782562 3 C pz 214 1.257368 19 N pz
24 -1.104271 3 C px 23 0.887228 3 C s
8 0.856934 2 C s 38 0.853814 4 C s
212 -0.777674 19 N px 55 -0.675490 6 C s
85 -0.666565 8 C s 39 0.628214 4 C px
Vector 90 Occ=0.000000D+00 E= 4.596103D-01
MO Center= 4.9D-01, 1.5D-01, -7.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.854234 9 C py 98 -0.427735 9 C py
21 0.385877 3 C py 68 -0.344773 7 C py
10 -0.312743 2 C py 110 0.308756 10 H s
36 0.303393 4 C py 6 0.300155 2 C py
40 -0.300302 4 C py 25 -0.286943 3 C py
Vector 91 Occ=0.000000D+00 E= 4.729322D-01
MO Center= 3.6D-01, -6.6D-02, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.081731 2 C s 38 1.081052 4 C s
11 -0.974022 2 C pz 55 -0.953904 6 C s
85 -0.952800 8 C s 39 0.821770 4 C px
70 0.812881 7 C s 86 0.785097 8 C px
26 0.756494 3 C pz 58 -0.664992 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.857447D-01
MO Center= -1.2D-01, -1.4D-02, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.592410 2 C py 40 -0.592012 4 C py
6 -0.530479 2 C py 36 0.527570 4 C py
53 0.374711 6 C py 83 -0.372594 8 C py
168 -0.363639 16 N py 123 0.349559 13 N py
88 -0.330325 8 C pz 58 0.312385 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.055422D-01
MO Center= 1.8D-01, -1.2D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.548225 6 C px 88 1.364951 8 C pz
9 -1.027425 2 C px 71 0.965711 7 C px
41 -0.955860 4 C pz 101 -0.849713 9 C px
24 -0.766395 3 C px 86 0.764546 8 C px
8 0.657356 2 C s 38 -0.657910 4 C s
Vector 94 Occ=0.000000D+00 E= 5.310822D-01
MO Center= -7.2D-02, -6.0D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.019110 3 C s 55 0.771553 6 C s
85 0.770666 8 C s 70 -0.747839 7 C s
8 -0.533807 2 C s 38 -0.534735 4 C s
82 -0.496526 8 C px 54 0.454327 6 C pz
22 -0.443261 3 C pz 102 -0.376118 9 C py
Vector 95 Occ=0.000000D+00 E= 5.352733D-01
MO Center= -3.7D-01, 1.8D-01, 6.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.492525 7 C px 88 1.178803 8 C pz
56 1.090051 6 C px 73 0.924106 7 C pz
24 -0.890485 3 C px 101 -0.750809 9 C px
9 -0.565427 2 C px 26 -0.551516 3 C pz
41 -0.548389 4 C pz 85 -0.483071 8 C s
Vector 96 Occ=0.000000D+00 E= 5.383193D-01
MO Center= -1.6D-01, 1.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.713422 9 C py 25 0.528661 3 C py
57 -0.497402 6 C py 87 -0.492684 8 C py
21 -0.474554 3 C py 23 0.427934 3 C s
213 0.414379 19 N py 209 -0.395972 19 N py
83 0.357516 8 C py 53 0.340389 6 C py
Vector 97 Occ=0.000000D+00 E= 5.551566D-01
MO Center= 8.6D-02, 3.9D-03, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -0.679372 6 C s 85 0.679965 8 C s
10 0.664301 2 C py 40 -0.651920 4 C py
87 -0.625218 8 C py 57 0.613159 6 C py
71 -0.467754 7 C px 36 0.401047 4 C py
6 -0.391075 2 C py 24 -0.389364 3 C px
Vector 98 Occ=0.000000D+00 E= 5.708775D-01
MO Center= 1.9D-01, 7.2D-02, -3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.953911 16 N py 25 0.938240 3 C py
123 -0.918955 13 N py 10 -0.735646 2 C py
40 -0.725798 4 C py 124 -0.676985 13 N pz
70 0.626173 7 C s 167 0.585810 16 N px
72 0.578944 7 C py 151 -0.568939 15 O s
Vector 99 Occ=0.000000D+00 E= 6.079439D-01
MO Center= 1.7D-01, 5.4D-02, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.616739 3 C s 41 -1.252683 4 C pz
70 -1.210950 7 C s 9 1.126770 2 C px
56 1.096628 6 C px 122 -0.934018 13 N px
169 0.935875 16 N pz 88 -0.847214 8 C pz
85 -0.731652 8 C s 214 0.697304 19 N pz
Vector 100 Occ=0.000000D+00 E= 6.084580D-01
MO Center= 8.1D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.614607 7 C px 56 1.681026 6 C px
101 -1.667649 9 C px 88 1.631553 8 C pz
73 1.623175 7 C pz 55 1.214459 6 C s
85 -1.180581 8 C s 103 -1.039831 9 C pz
9 -0.957281 2 C px 24 -0.902816 3 C px
Vector 101 Occ=0.000000D+00 E= 6.268577D-01
MO Center= 5.1D-01, 8.1D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.009761 13 N px 24 0.935494 3 C px
71 0.891692 7 C px 58 -0.836441 6 C pz
167 -0.820075 16 N px 9 0.761748 2 C px
86 -0.736868 8 C px 169 -0.704560 16 N pz
85 -0.670647 8 C s 55 0.667189 6 C s
Vector 102 Occ=0.000000D+00 E= 6.311594D-01
MO Center= -4.6D-01, 2.4D-01, 7.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.103949 8 C pz 56 1.088299 6 C px
70 -1.020761 7 C s 11 -0.852896 2 C pz
41 -0.755079 4 C pz 214 0.728697 19 N pz
102 -0.682267 9 C py 168 0.682245 16 N py
123 0.660055 13 N py 8 0.635808 2 C s
Vector 103 Occ=0.000000D+00 E= 6.346666D-01
MO Center= -2.5D-01, -2.1D-01, 3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.963560 7 C s 211 0.744436 19 N s
103 -0.675647 9 C pz 73 -0.591675 7 C pz
214 0.584519 19 N pz 102 0.474537 9 C py
23 -0.468513 3 C s 101 0.442271 9 C px
39 0.391362 4 C px 66 -0.379200 7 C s
Vector 104 Occ=0.000000D+00 E= 6.514118D-01
MO Center= 7.4D-01, -4.7D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579689 7 C pz 103 1.248902 9 C pz
71 -0.982805 7 C px 101 -0.772655 9 C px
55 -0.745756 6 C s 85 -0.744834 8 C s
56 -0.713835 6 C px 88 0.707882 8 C pz
211 0.544647 19 N s 66 0.529111 7 C s
Vector 105 Occ=0.000000D+00 E= 6.855055D-01
MO Center= -3.0D-01, -5.5D-02, 4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.777969 2 C s 38 -1.772811 4 C s
24 -1.754092 3 C px 212 1.608461 19 N px
58 1.328597 6 C pz 39 -1.309408 4 C px
124 1.285931 13 N pz 168 -1.147408 16 N py
88 -1.111652 8 C pz 123 1.095851 13 N py
Vector 106 Occ=0.000000D+00 E= 6.918557D-01
MO Center= -2.3D-01, 3.0D-01, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.763086 7 C s 88 2.535949 8 C pz
56 -2.481549 6 C px 124 -1.591151 13 N pz
8 -1.574796 2 C s 38 -1.574797 4 C s
211 1.436527 19 N s 41 1.301382 4 C pz
23 -1.264042 3 C s 167 1.270011 16 N px
Vector 107 Occ=0.000000D+00 E= 6.992191D-01
MO Center= -5.1D-01, 6.0D-02, 8.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.139204 3 C px 212 -1.714926 19 N px
26 1.326816 3 C pz 9 1.155165 2 C px
214 -1.060691 19 N pz 38 1.001375 4 C s
8 -0.994953 2 C s 41 0.968054 4 C pz
168 -0.935739 16 N py 123 0.922661 13 N py
Vector 108 Occ=0.000000D+00 E= 7.033010D-01
MO Center= -1.5D-01, -5.6D-02, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.352001 3 C py 23 1.321755 3 C s
72 1.295850 7 C py 40 0.911474 4 C py
57 -0.911365 6 C py 10 0.869322 2 C py
87 -0.864471 8 C py 102 -0.717092 9 C py
9 0.706159 2 C px 70 -0.675822 7 C s
Vector 109 Occ=0.000000D+00 E= 7.142562D-01
MO Center= -1.0D-01, -7.3D-02, 1.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.773617 6 C py 72 -0.770775 7 C py
87 0.774287 8 C py 213 0.760596 19 N py
102 0.707664 9 C py 25 -0.690474 3 C py
111 0.570623 10 H s 123 -0.514019 13 N py
168 -0.486512 16 N py 209 -0.422961 19 N py
Vector 110 Occ=0.000000D+00 E= 7.191981D-01
MO Center= -3.0D-01, 1.1D-02, 1.2D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.348481 3 C s 39 -2.525379 4 C px
11 2.417638 2 C pz 85 2.013647 8 C s
86 -1.945308 8 C px 26 -1.839019 3 C pz
70 -1.768256 7 C s 73 -1.722394 7 C pz
56 1.687518 6 C px 2 -1.657228 1 H s
Vector 111 Occ=0.000000D+00 E= 7.192689D-01
MO Center= -1.9D-01, 1.6D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.784339 3 C px 88 -1.709113 8 C pz
55 1.446403 6 C s 39 -1.338471 4 C px
9 1.279276 2 C px 58 1.248540 6 C pz
23 1.037711 3 C s 56 -1.009291 6 C px
41 0.909102 4 C pz 49 -0.869503 5 H s
Vector 112 Occ=0.000000D+00 E= 7.325588D-01
MO Center= 4.9D-01, 1.6D-02, -7.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.308714 6 C s 85 -2.314483 8 C s
71 1.754687 7 C px 8 -1.545849 2 C s
38 1.549377 4 C s 88 1.315490 8 C pz
24 1.171541 3 C px 73 1.089136 7 C pz
58 -1.033225 6 C pz 124 -1.027751 13 N pz
Vector 113 Occ=0.000000D+00 E= 7.582544D-01
MO Center= -5.9D-01, 9.1D-02, 9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.694601 2 C px 85 -1.673616 8 C s
55 1.575796 6 C s 212 1.350117 19 N px
39 1.324428 4 C px 121 1.265406 13 N s
166 -1.232375 16 N s 41 1.219943 4 C pz
49 1.216680 5 H s 2 -1.168958 1 H s
Vector 114 Occ=0.000000D+00 E= 7.585483D-01
MO Center= 9.1D-01, -5.1D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.571895 6 C s 85 1.463139 8 C s
11 1.275430 2 C pz 26 -1.054074 3 C pz
39 -1.045401 4 C px 211 0.916363 19 N s
102 -0.839630 9 C py 70 -0.818803 7 C s
111 -0.780288 10 H s 124 0.782674 13 N pz
Vector 115 Occ=0.000000D+00 E= 7.848985D-01
MO Center= 8.0D-02, 1.7D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.227239 2 C pz 55 2.168426 6 C s
85 2.168744 8 C s 39 -2.120770 4 C px
26 -1.776272 3 C pz 211 1.416127 19 N s
2 -1.239020 1 H s 49 -1.239210 5 H s
58 1.165980 6 C pz 86 -1.163671 8 C px
Vector 116 Occ=0.000000D+00 E= 7.967354D-01
MO Center= 6.2D-01, 9.3D-03, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.790691 3 C px 121 -0.678146 13 N s
166 0.678235 16 N s 55 0.652479 6 C s
85 -0.651494 8 C s 11 -0.573633 2 C pz
183 0.571135 17 O py 153 0.551783 15 O py
198 -0.548991 18 O py 138 -0.539365 14 O py
Vector 117 Occ=0.000000D+00 E= 8.094899D-01
MO Center= 3.0D-01, -1.2D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.711842 3 C s 39 -1.672369 4 C px
86 -1.673796 8 C px 73 -1.631287 7 C pz
11 1.332643 2 C pz 58 1.292983 6 C pz
56 1.237229 6 C px 70 -1.235651 7 C s
26 -1.164884 3 C pz 211 1.070797 19 N s
Vector 118 Occ=0.000000D+00 E= 8.215018D-01
MO Center= 8.1D-02, 2.7D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.830119 3 C s 70 -1.791323 7 C s
56 1.204649 6 C px 88 -1.164213 8 C pz
9 0.995878 2 C px 111 0.894941 10 H s
41 -0.871144 4 C pz 73 -0.683533 7 C pz
211 0.667630 19 N s 242 -0.562901 21 O px
Vector 119 Occ=0.000000D+00 E= 8.451653D-01
MO Center= 6.2D-01, 1.2D-01, -9.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.067826 3 C px 55 1.868759 6 C s
85 -1.871150 8 C s 41 1.660888 4 C pz
9 1.586167 2 C px 8 -1.328586 2 C s
38 1.331043 4 C s 26 1.280841 3 C pz
124 -1.030012 13 N pz 167 -0.951514 16 N px
Vector 120 Occ=0.000000D+00 E= 8.566984D-01
MO Center= 1.6D-01, -6.5D-02, -2.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.737438 7 C s 100 -1.543911 9 C s
23 -1.247304 3 C s 88 0.972177 8 C pz
8 -0.886838 2 C s 38 -0.883501 4 C s
58 0.838120 6 C pz 56 -0.687247 6 C px
41 0.675109 4 C pz 66 -0.646379 7 C s
Vector 121 Occ=0.000000D+00 E= 8.635641D-01
MO Center= -1.1D+00, 4.3D-02, 1.9D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.683723 20 O py 243 -0.683231 21 O py
224 -0.559817 20 O py 239 0.559547 21 O py
88 -0.468556 8 C pz 56 -0.402493 6 C px
123 0.402178 13 N py 168 -0.396103 16 N py
85 -0.381995 8 C s 55 0.378750 6 C s
Vector 122 Occ=0.000000D+00 E= 8.748162D-01
MO Center= 5.5D-01, -1.4D-01, -9.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.067025 3 C s 70 1.059810 7 C s
124 -1.064645 13 N pz 100 -1.050780 9 C s
168 -0.934260 16 N py 136 0.900837 14 O s
181 0.902558 17 O s 123 -0.890312 13 N py
167 0.871567 16 N px 151 -0.835124 15 O s
Vector 123 Occ=0.000000D+00 E= 8.779087D-01
MO Center= 3.2D-01, 8.3D-02, -5.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.295628 2 C s 38 -1.298650 4 C s
56 -0.714053 6 C px 4 -0.630822 2 C s
34 0.630458 4 C s 88 -0.620187 8 C pz
113 0.532031 11 H s 115 -0.531381 12 H s
71 -0.524595 7 C px 136 0.504691 14 O s
Vector 124 Occ=0.000000D+00 E= 8.853273D-01
MO Center= 9.4D-02, -1.5D-02, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.297524 8 C pz 56 1.861970 6 C px
71 1.728774 7 C px 58 -1.368652 6 C pz
8 -1.267823 2 C s 38 1.270901 4 C s
11 1.141667 2 C pz 73 1.068945 7 C pz
124 -0.950041 13 N pz 168 0.939468 16 N py
Vector 125 Occ=0.000000D+00 E= 8.922192D-01
MO Center= 8.5D-01, -8.9D-02, -1.4D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.232754 3 C s 100 1.064345 9 C s
70 0.958490 7 C s 9 0.908986 2 C px
115 -0.818643 12 H s 113 -0.814424 11 H s
41 -0.806648 4 C pz 136 0.657565 14 O s
181 0.651342 17 O s 103 -0.637970 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.119637D-01
MO Center= -8.9D-01, 1.8D-01, 1.4D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.667691 19 N s 23 1.410155 3 C s
41 -1.015997 4 C pz 85 -0.996938 8 C s
55 -0.941315 6 C s 241 -0.865885 21 O s
226 -0.843120 20 O s 9 0.773032 2 C px
73 0.748188 7 C pz 227 0.629082 20 O px
Vector 127 Occ=0.000000D+00 E= 9.130838D-01
MO Center= -1.4D-01, 1.4D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.951727 7 C px 88 2.700476 8 C pz
56 2.084308 6 C px 58 -1.849909 6 C pz
73 1.802280 7 C pz 11 1.625992 2 C pz
41 -1.585273 4 C pz 24 -1.213205 3 C px
55 1.064751 6 C s 9 -1.010526 2 C px
Vector 128 Occ=0.000000D+00 E= 9.212684D-01
MO Center= -1.6D+00, -2.2D-02, 2.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.142706 19 N py 243 -0.932268 21 O py
228 -0.917250 20 O py 55 0.729360 6 C s
85 0.728208 8 C s 11 0.633860 2 C pz
239 0.532302 21 O py 224 0.527993 20 O py
39 -0.500526 4 C px 25 -0.471268 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601663D-01
MO Center= 3.4D-01, 2.8D-01, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.327556 9 C s 11 -1.032864 2 C pz
39 0.977970 4 C px 214 0.766832 19 N pz
121 -0.755988 13 N s 166 -0.753262 16 N s
124 0.748193 13 N pz 55 -0.738075 6 C s
85 -0.738827 8 C s 151 0.683571 15 O s
Vector 130 Occ=0.000000D+00 E= 9.791686D-01
MO Center= -4.5D-01, 1.6D-01, 7.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.880787 7 C s 86 1.552380 8 C px
39 1.519622 4 C px 100 -1.445763 9 C s
26 1.398833 3 C pz 73 1.349353 7 C pz
11 -1.257707 2 C pz 55 -1.194939 6 C s
58 -1.192725 6 C pz 85 -1.197307 8 C s
Vector 131 Occ=0.000000D+00 E= 9.920698D-01
MO Center= 3.6D-01, 1.9D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.118977 9 C s 122 1.001539 13 N px
169 -0.782350 16 N pz 96 -0.755372 9 C s
214 -0.733722 19 N pz 226 0.734014 20 O s
241 0.735117 21 O s 167 -0.697740 16 N px
113 -0.664358 11 H s 115 -0.664635 12 H s
Vector 132 Occ=0.000000D+00 E= 9.969885D-01
MO Center= 2.5D-01, -2.7D-01, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.057274 6 C s 85 -2.053677 8 C s
71 1.653013 7 C px 73 1.017383 7 C pz
88 0.998783 8 C pz 58 -0.915232 6 C pz
8 0.909915 2 C s 38 -0.910280 4 C s
56 0.660809 6 C px 4 -0.635526 2 C s
Vector 133 Occ=0.000000D+00 E= 9.999123D-01
MO Center= -8.6D-03, 4.2D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.439666 6 C s 85 -2.436766 8 C s
11 -1.449981 2 C pz 24 1.331596 3 C px
71 1.317107 7 C px 41 1.134784 4 C pz
8 -1.078740 2 C s 38 1.076267 4 C s
39 -1.057582 4 C px 2 1.036931 1 H s
Vector 134 Occ=0.000000D+00 E= 1.018546D+00
MO Center= 4.1D-01, -4.5D-02, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.228464 8 C pz 56 1.868463 6 C px
121 1.257101 13 N s 166 -1.261141 16 N s
58 -1.222040 6 C pz 8 -1.181386 2 C s
38 1.185518 4 C s 71 1.112635 7 C px
151 -1.035001 15 O s 196 1.034350 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027157D+00
MO Center= 6.4D-01, -2.3D-01, -1.0D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.468346 7 C s 88 1.208361 8 C pz
56 -1.041064 6 C px 124 -0.885164 13 N pz
169 -0.863488 16 N pz 121 -0.799081 13 N s
166 -0.801646 16 N s 38 -0.756235 4 C s
8 -0.751533 2 C s 39 -0.620898 4 C px
Vector 136 Occ=0.000000D+00 E= 1.037049D+00
MO Center= 5.3D-01, -7.0D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.614019 9 C s 23 -2.349131 3 C s
73 2.263172 7 C pz 86 1.662896 8 C px
56 -1.555059 6 C px 71 -1.433695 7 C px
9 -1.238696 2 C px 39 1.143175 4 C px
58 -1.048306 6 C pz 102 1.012092 9 C py
Vector 137 Occ=0.000000D+00 E= 1.043520D+00
MO Center= 5.5D-02, 9.0D-02, -8.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.644673 7 C px 88 2.643318 8 C pz
56 2.235859 6 C px 8 -2.099700 2 C s
38 2.099725 4 C s 73 1.638694 7 C pz
58 -1.417454 6 C pz 169 0.949571 16 N pz
121 -0.940689 13 N s 166 0.939365 16 N s
Vector 138 Occ=0.000000D+00 E= 1.062638D+00
MO Center= 5.2D-01, -2.4D-01, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.396548 13 N s 166 -1.390762 16 N s
8 1.324659 2 C s 38 -1.327517 4 C s
71 1.086501 7 C px 167 1.066336 16 N px
136 -0.997220 14 O s 181 0.994321 17 O s
55 0.985832 6 C s 85 -0.984115 8 C s
Vector 139 Occ=0.000000D+00 E= 1.090173D+00
MO Center= 3.4D-01, -3.7D-02, -5.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.498129 7 C s 38 -3.209486 4 C s
8 -3.191366 2 C s 88 2.977990 8 C pz
56 -2.686723 6 C px 23 1.819154 3 C s
58 1.315702 6 C pz 196 -1.222866 18 O s
151 -1.203219 15 O s 100 -1.136813 9 C s
Vector 140 Occ=0.000000D+00 E= 1.090912D+00
MO Center= -9.4D-02, -6.0D-02, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.182858 13 N s 166 -1.154663 16 N s
58 -0.897880 6 C pz 86 -0.890508 8 C px
151 -0.738908 15 O s 8 -0.716248 2 C s
196 0.702702 18 O s 136 -0.650586 14 O s
181 0.650600 17 O s 38 0.623282 4 C s
Vector 141 Occ=0.000000D+00 E= 1.098459D+00
MO Center= 5.4D-02, 7.4D-02, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 2.646394 13 N s 166 2.649660 16 N s
86 -2.338239 8 C px 58 2.038492 6 C pz
122 -1.712478 13 N px 169 1.363083 16 N pz
55 -1.307930 6 C s 85 -1.307783 8 C s
73 -1.232616 7 C pz 214 -1.193260 19 N pz
Vector 142 Occ=0.000000D+00 E= 1.154309D+00
MO Center= -4.4D-01, 1.0D-01, 7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.182370 8 C pz 56 4.967842 6 C px
41 -4.694650 4 C pz 24 -4.268003 3 C px
9 -4.036990 2 C px 71 3.660118 7 C px
26 -2.649360 3 C pz 11 2.473395 2 C pz
73 2.251264 7 C pz 121 -1.642356 13 N s
Vector 143 Occ=0.000000D+00 E= 1.162226D+00
MO Center= -2.5D-01, -7.3D-02, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.441803 3 C s 55 -1.883325 6 C s
85 -1.856318 8 C s 214 1.764571 19 N pz
166 1.686265 16 N s 121 1.643296 13 N s
9 1.392962 2 C px 73 1.361282 7 C pz
41 -1.348255 4 C pz 88 -1.314970 8 C pz
Vector 144 Occ=0.000000D+00 E= 1.174440D+00
MO Center= 3.4D-01, -1.1D-01, -5.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.065142 7 C px 88 3.034332 8 C pz
58 -2.815534 6 C pz 121 2.663835 13 N s
166 -2.653499 16 N s 55 2.604053 6 C s
85 -2.616051 8 C s 56 1.995991 6 C px
73 1.902806 7 C pz 9 -1.877198 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184179D+00
MO Center= -1.1D+00, 2.7D-03, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.297808 3 C s 55 -0.844599 6 C s
85 -0.841640 8 C s 219 -0.742272 19 N dyz
211 -0.712497 19 N s 73 0.707586 7 C pz
214 0.689957 19 N pz 70 0.662342 7 C s
9 0.648127 2 C px 31 0.634896 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.220270D+00
MO Center= 1.4D-01, 6.9D-02, -2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.795339 3 C s 121 -2.154208 13 N s
166 -2.148823 16 N s 38 -1.860215 4 C s
8 -1.842329 2 C s 136 1.829228 14 O s
181 1.829972 17 O s 70 1.744578 7 C s
73 1.724866 7 C pz 151 1.539838 15 O s
Vector 147 Occ=0.000000D+00 E= 1.249705D+00
MO Center= -4.6D-01, 4.0D-02, 7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 4.722798 3 C px 8 -4.272612 2 C s
38 4.274173 4 C s 26 2.921913 3 C pz
41 1.752045 4 C pz 9 1.636109 2 C px
212 -1.537784 19 N px 214 -0.951854 19 N pz
136 0.829107 14 O s 181 -0.830065 17 O s
Vector 148 Occ=0.000000D+00 E= 1.276901D+00
MO Center= 1.0D-01, -2.1D-02, -1.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.773540 6 C s 85 -2.773838 8 C s
39 -2.491498 4 C px 86 2.237303 8 C px
121 -2.071831 13 N s 166 2.072016 16 N s
56 2.056925 6 C px 8 2.009158 2 C s
38 -2.011393 4 C s 11 -1.988431 2 C pz
Vector 149 Occ=0.000000D+00 E= 1.287246D+00
MO Center= -1.3D+00, 8.0D-03, 2.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.138340 2 C s 38 -1.139740 4 C s
86 0.905403 8 C px 24 -0.896874 3 C px
216 -0.779236 19 N dxy 58 0.714835 6 C pz
121 -0.637443 13 N s 166 0.629845 16 N s
9 -0.605603 2 C px 56 0.607469 6 C px
Vector 150 Occ=0.000000D+00 E= 1.295571D+00
MO Center= 2.7D-01, 3.3D-02, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.256947 9 C s 73 2.211530 7 C pz
211 -2.150478 19 N s 23 2.004817 3 C s
26 1.570690 3 C pz 71 -1.368455 7 C px
151 1.261026 15 O s 196 1.262451 18 O s
214 1.024039 19 N pz 166 -0.983997 16 N s
Vector 151 Occ=0.000000D+00 E= 1.319665D+00
MO Center= 2.1D-01, 6.4D-02, -3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.833704 19 N s 26 -2.329154 3 C pz
24 1.440862 3 C px 39 -1.329581 4 C px
11 1.146055 2 C pz 88 -0.756534 8 C pz
9 0.688218 2 C px 56 0.655815 6 C px
136 0.598734 14 O s 181 0.600869 17 O s
Vector 152 Occ=0.000000D+00 E= 1.331518D+00
MO Center= 7.3D-01, -8.0D-02, -9.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.164125 7 C s 85 -1.665240 8 C s
121 1.587719 13 N s 55 -1.422543 6 C s
181 -1.408081 17 O s 136 -1.363991 14 O s
166 1.358467 16 N s 100 1.246162 9 C s
58 0.919805 6 C pz 88 0.897729 8 C pz
Vector 153 Occ=0.000000D+00 E= 1.331773D+00
MO Center= 2.4D-01, 8.7D-02, -5.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.715545 4 C s 8 2.692583 2 C s
24 -1.528769 3 C px 55 1.425325 6 C s
88 -1.339670 8 C pz 166 -1.332371 16 N s
56 -1.232354 6 C px 85 -1.128578 8 C s
26 -1.057214 3 C pz 121 1.050727 13 N s
Vector 154 Occ=0.000000D+00 E= 1.341890D+00
MO Center= -6.6D-01, 6.9D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.059692 4 C s 8 1.053435 2 C s
58 0.723855 6 C pz 86 0.587496 8 C px
28 -0.580011 3 C dxy 43 0.575690 4 C dxy
13 0.561418 2 C dxy 24 -0.544813 3 C px
88 -0.429312 8 C pz 216 0.406328 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.379005D+00
MO Center= -1.7D-01, 5.6D-02, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.231454 7 C s 26 -4.032765 3 C pz
211 3.708422 19 N s 56 -2.871820 6 C px
24 2.495138 3 C px 73 2.396743 7 C pz
88 2.195017 8 C pz 86 2.070904 8 C px
8 -1.997138 2 C s 38 -1.995910 4 C s
Vector 156 Occ=0.000000D+00 E= 1.389345D+00
MO Center= 1.3D-01, -3.7D-03, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.724529 2 C s 38 -3.725267 4 C s
24 -2.996975 3 C px 136 1.994285 14 O s
181 -1.997002 17 O s 26 -1.852390 3 C pz
9 -1.747902 2 C px 121 -1.607079 13 N s
166 1.611257 16 N s 41 -1.436892 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.436898D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.772257 8 C px 58 3.200862 6 C pz
151 -2.499426 15 O s 196 2.500097 18 O s
8 2.107816 2 C s 38 -2.106611 4 C s
122 2.059152 13 N px 56 2.035026 6 C px
169 1.916854 16 N pz 39 -1.829778 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454575D+00
MO Center= -6.5D-01, -5.9D-03, 1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.290097 3 C s 211 -3.185363 19 N s
226 2.885028 20 O s 241 2.887542 21 O s
100 -2.267442 9 C s 9 1.788954 2 C px
41 -1.684239 4 C pz 8 -1.541095 2 C s
38 -1.545397 4 C s 73 -1.396041 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.491723D+00
MO Center= 2.7D-01, 2.6D-02, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.169674 8 C pz 124 -2.776520 13 N pz
136 2.739510 14 O s 181 -2.748342 17 O s
58 -2.625370 6 C pz 8 -2.580051 2 C s
38 2.582942 4 C s 167 -2.408016 16 N px
151 -2.252912 15 O s 196 2.250200 18 O s
Vector 160 Occ=0.000000D+00 E= 1.504872D+00
MO Center= 6.1D-01, 3.2D-02, -9.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.301821 9 C s 70 -3.250726 7 C s
73 3.083681 7 C pz 136 -2.755725 14 O s
181 -2.749284 17 O s 58 -2.509473 6 C pz
71 -1.913960 7 C px 167 -1.908435 16 N px
86 1.897009 8 C px 88 -1.817712 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.543892D+00
MO Center= 5.7D-01, -1.1D-01, -9.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.634674 7 C s 56 -3.405800 6 C px
88 2.835660 8 C pz 73 2.485230 7 C pz
151 -2.321710 15 O s 196 -2.326283 18 O s
55 -2.099741 6 C s 85 -2.099527 8 C s
86 1.929659 8 C px 124 -1.835506 13 N pz
Vector 162 Occ=0.000000D+00 E= 1.566838D+00
MO Center= -1.7D-01, -7.1D-02, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.462506 3 C s 100 2.041119 9 C s
211 -1.935180 19 N s 8 -1.457496 2 C s
38 -1.463171 4 C s 73 1.330716 7 C pz
226 1.300198 20 O s 241 1.304860 21 O s
26 -0.809512 3 C pz 71 -0.804720 7 C px
Vector 163 Occ=0.000000D+00 E= 1.596604D+00
MO Center= -1.1D+00, 5.1D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.949487 3 C px 212 -5.144406 19 N px
8 -5.009127 2 C s 38 4.995101 4 C s
226 4.685306 20 O s 241 -4.678933 21 O s
26 3.678497 3 C pz 214 -3.181721 19 N pz
9 2.256631 2 C px 41 2.151876 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603936D+00
MO Center= -1.2D+00, 5.2D-02, 1.9D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.036924 4 C s 8 0.930075 2 C s
249 -0.801243 21 O dyz 88 -0.690034 8 C pz
231 0.687605 20 O dxy 23 -0.661782 3 C s
25 -0.659625 3 C py 181 -0.658857 17 O s
136 -0.645644 14 O s 196 0.623831 18 O s
Vector 165 Occ=0.000000D+00 E= 1.611100D+00
MO Center= 1.2D-01, 6.4D-02, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.264517 2 C s 38 4.261722 4 C s
55 -3.664764 6 C s 85 -3.666111 8 C s
23 -3.407324 3 C s 58 -2.607799 6 C pz
11 -2.389802 2 C pz 39 2.387456 4 C px
86 2.077271 8 C px 151 1.901381 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619707D+00
MO Center= 4.8D-02, -7.5D-03, -7.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.043368 3 C px 8 0.996900 2 C s
38 -0.977111 4 C s 26 -0.639593 3 C pz
71 -0.547233 7 C px 212 0.542189 19 N px
44 0.370869 4 C dxz 58 0.360342 6 C pz
86 0.355539 8 C px 156 0.341663 15 O dxy
Vector 167 Occ=0.000000D+00 E= 1.625259D+00
MO Center= 4.4D-02, 4.1D-02, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.270819 6 C s 85 2.270928 8 C s
211 1.942552 19 N s 8 -1.710095 2 C s
38 -1.710665 4 C s 73 -1.710713 7 C pz
23 1.623242 3 C s 100 -1.379590 9 C s
86 -1.343472 8 C px 39 -1.334627 4 C px
Vector 168 Occ=0.000000D+00 E= 1.649827D+00
MO Center= -3.7D-01, -2.6D-02, 5.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.250770 3 C px 8 -1.499844 2 C s
38 1.498473 4 C s 26 1.394414 3 C pz
41 1.071698 4 C pz 121 -0.849961 13 N s
166 0.850628 16 N s 212 -0.833882 19 N px
11 -0.810642 2 C pz 9 0.796189 2 C px
Vector 169 Occ=0.000000D+00 E= 1.663156D+00
MO Center= 2.1D-01, 4.8D-02, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.612326 6 C px 88 1.525694 8 C pz
71 1.359256 7 C px 136 1.105104 14 O s
181 -1.084177 17 O s 169 0.976805 16 N pz
73 0.934736 7 C pz 121 -0.925010 13 N s
151 -0.918032 15 O s 166 0.892447 16 N s
Vector 170 Occ=0.000000D+00 E= 1.663764D+00
MO Center= 3.9D-01, -5.8D-02, -6.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.554392 7 C pz 100 4.114719 9 C s
71 -2.860486 7 C px 86 2.649180 8 C px
55 -2.616744 6 C s 85 -2.602577 8 C s
58 -2.165729 6 C pz 56 -1.589299 6 C px
70 1.482856 7 C s 8 1.131348 2 C s
Vector 171 Occ=0.000000D+00 E= 1.690639D+00
MO Center= 2.9D-01, 2.9D-01, -4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.471011 6 C s 85 4.471558 8 C s
8 -3.986184 2 C s 38 -3.982350 4 C s
70 -3.744655 7 C s 23 3.302895 3 C s
73 -2.681419 7 C pz 39 -2.586938 4 C px
11 2.432581 2 C pz 86 -2.409264 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705702D+00
MO Center= -1.8D+00, 3.5D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.192848 21 O dyz 231 1.143188 20 O dxy
234 -0.376685 20 O dyz 88 0.318797 8 C pz
56 0.315961 6 C px 38 0.225135 4 C s
8 -0.222429 2 C s 121 -0.196784 13 N s
166 0.196294 16 N s 71 0.190936 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723521D+00
MO Center= 6.2D-01, -9.5D-02, -9.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.382733 3 C px 41 1.096055 4 C pz
9 0.947896 2 C px 212 -0.918686 19 N px
26 0.877307 3 C pz 226 0.857001 20 O s
241 -0.831418 21 O s 88 -0.787665 8 C pz
11 -0.622119 2 C pz 58 0.595845 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.724600D+00
MO Center= 5.2D-01, -1.7D-01, -9.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.257845 7 C s 56 -1.975344 6 C px
88 1.624207 8 C pz 73 1.572238 7 C pz
211 1.512381 19 N s 85 -1.272931 8 C s
55 -1.255072 6 C s 86 1.108115 8 C px
71 -0.984383 7 C px 23 -0.851155 3 C s
Vector 175 Occ=0.000000D+00 E= 1.737646D+00
MO Center= 3.7D-01, 4.7D-02, -6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.432766 7 C px 212 1.133319 19 N px
226 -1.138887 20 O s 241 1.135294 21 O s
24 -0.956172 3 C px 136 0.943354 14 O s
181 -0.942780 17 O s 58 -0.913588 6 C pz
151 -0.911532 15 O s 196 0.908492 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769045D+00
MO Center= -5.0D-01, 1.2D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.788374 2 C s 38 -2.801210 4 C s
24 -1.886303 3 C px 58 1.468771 6 C pz
86 1.439829 8 C px 26 -1.174012 3 C pz
55 1.080924 6 C s 85 -1.071667 8 C s
39 -1.042980 4 C px 9 -0.960489 2 C px
Vector 177 Occ=0.000000D+00 E= 1.770963D+00
MO Center= 7.0D-01, -2.7D-01, -1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.876753 9 C s 23 2.289675 3 C s
70 -2.107867 7 C s 8 -1.759611 2 C s
38 -1.754105 4 C s 26 -1.581575 3 C pz
39 -1.479123 4 C px 73 1.480274 7 C pz
11 1.198758 2 C pz 24 0.987887 3 C px
Vector 178 Occ=0.000000D+00 E= 1.799074D+00
MO Center= -4.5D-02, 4.6D-02, 8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 8.176800 2 C s 38 8.173289 4 C s
55 -7.892680 6 C s 85 -7.893680 8 C s
23 -7.286684 3 C s 26 5.768032 3 C pz
39 5.651780 4 C px 73 5.446414 7 C pz
11 -5.161408 2 C pz 70 4.771757 7 C s
Vector 179 Occ=0.000000D+00 E= 1.806233D+00
MO Center= 1.5D-01, 5.7D-02, -2.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.343407 7 C px 85 -1.071940 8 C s
55 0.963065 6 C s 58 -0.944596 6 C pz
166 -0.908819 16 N s 73 0.890344 7 C pz
121 0.885604 13 N s 86 -0.755967 8 C px
226 0.603412 20 O s 241 -0.598368 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808176D+00
MO Center= -7.4D-01, -4.5D-02, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.018282 2 C s 38 3.027017 4 C s
23 -2.778421 3 C s 55 -2.735691 6 C s
85 -2.713240 8 C s 70 2.391412 7 C s
39 1.972045 4 C px 86 1.968600 8 C px
58 -1.878739 6 C pz 73 1.832755 7 C pz
Vector 181 Occ=0.000000D+00 E= 1.836411D+00
MO Center= 5.8D-01, -1.8D-01, -9.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.571491 7 C px 58 3.509220 6 C pz
88 -3.330658 8 C pz 73 -2.230649 7 C pz
86 2.232820 8 C px 121 -2.097861 13 N s
166 2.106982 16 N s 38 -2.073598 4 C s
8 2.054442 2 C s 56 -1.970446 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839118D+00
MO Center= -9.8D-01, 4.4D-02, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.007656 3 C s 211 -2.793884 19 N s
55 2.672869 6 C s 85 2.653363 8 C s
73 -2.497697 7 C pz 8 -2.309332 2 C s
70 -2.300195 7 C s 38 -2.275984 4 C s
86 -2.200163 8 C px 58 1.999413 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842763D+00
MO Center= -4.0D-01, 1.1D-02, 6.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.181800 7 C s 8 1.998377 2 C s
38 1.985617 4 C s 211 -1.812316 19 N s
55 -1.782142 6 C s 85 -1.772513 8 C s
23 -1.750251 3 C s 26 1.535553 3 C pz
39 1.481874 4 C px 86 1.383245 8 C px
Vector 184 Occ=0.000000D+00 E= 1.855228D+00
MO Center= 4.7D-01, 6.7D-02, -7.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.037275 7 C pz 86 2.700210 8 C px
70 2.598506 7 C s 121 -2.594946 13 N s
166 -2.594287 16 N s 100 2.115782 9 C s
58 -2.039090 6 C pz 56 -1.981154 6 C px
71 -1.876129 7 C px 55 -1.698553 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856312D+00
MO Center= 5.7D-01, 5.5D-02, -9.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.264451 13 N s 166 2.265049 16 N s
56 2.083864 6 C px 88 1.655759 8 C pz
71 1.470007 7 C px 86 1.345785 8 C px
9 -1.049549 2 C px 73 0.907422 7 C pz
136 0.855892 14 O s 41 -0.851488 4 C pz
Vector 186 Occ=0.000000D+00 E= 1.899945D+00
MO Center= -1.2D-01, 4.0D-02, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.431511 6 C px 88 1.354277 8 C pz
71 1.203918 7 C px 9 -0.914833 2 C px
41 -0.754670 4 C pz 73 0.741673 7 C pz
169 0.707502 16 N pz 122 0.597694 13 N px
39 -0.528089 4 C px 55 0.515752 6 C s
Vector 187 Occ=0.000000D+00 E= 1.904201D+00
MO Center= 4.2D-01, -9.5D-03, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.141505 7 C s 56 -1.357975 6 C px
211 1.250655 19 N s 88 1.048425 8 C pz
86 0.955359 8 C px 26 -0.911141 3 C pz
41 0.688541 4 C pz 122 0.672503 13 N px
73 0.653822 7 C pz 9 -0.642938 2 C px
Vector 188 Occ=0.000000D+00 E= 1.946769D+00
MO Center= 2.4D-01, 1.7D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.105697 7 C s 73 3.928156 7 C pz
56 -3.478886 6 C px 86 3.259377 8 C px
100 2.577944 9 C s 71 -2.438499 7 C px
88 2.289197 8 C pz 169 -2.214787 16 N pz
23 -2.185786 3 C s 58 -1.874176 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.959693D+00
MO Center= 6.1D-01, -1.3D-01, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.143855 16 N px 38 -2.112047 4 C s
8 2.099000 2 C s 136 -1.928904 14 O s
181 1.934807 17 O s 124 1.870202 13 N pz
58 1.634321 6 C pz 86 1.437332 8 C px
24 -1.284096 3 C px 122 1.206927 13 N px
Vector 190 Occ=0.000000D+00 E= 1.968592D+00
MO Center= -4.4D-01, -8.2D-03, 7.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.268916 7 C s 23 -1.670054 3 C s
214 -1.548389 19 N pz 88 1.451972 8 C pz
167 1.349478 16 N px 8 -1.131391 2 C s
136 1.136655 14 O s 124 -1.130637 13 N pz
181 1.130477 17 O s 38 -1.119354 4 C s
Vector 191 Occ=0.000000D+00 E= 1.984444D+00
MO Center= 1.1D-02, 4.2D-02, -2.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.859125 19 N px 169 -1.839613 16 N pz
196 -1.831690 18 O s 151 1.820253 15 O s
226 1.529315 20 O s 241 -1.534476 21 O s
122 -1.394094 13 N px 124 1.203818 13 N pz
55 1.173515 6 C s 85 -1.177783 8 C s
Vector 192 Occ=0.000000D+00 E= 1.993315D+00
MO Center= 1.8D-01, -4.3D-02, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.611288 3 C s 124 -2.465509 13 N pz
136 2.227105 14 O s 181 2.221196 17 O s
167 2.190904 16 N px 151 -1.724301 15 O s
196 -1.713989 18 O s 8 -1.692111 2 C s
38 -1.691051 4 C s 168 -1.646599 16 N py
Vector 193 Occ=0.000000D+00 E= 2.022706D+00
MO Center= 2.3D-01, 2.5D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.814845 8 C dxy 63 0.777334 6 C dyz
55 0.762138 6 C s 85 -0.756195 8 C s
212 0.730544 19 N px 226 -0.596865 20 O s
241 0.596400 21 O s 16 -0.565491 2 C dyz
43 -0.556498 4 C dxy 168 0.557372 16 N py
Vector 194 Occ=0.000000D+00 E= 2.035450D+00
MO Center= -9.1D-01, 3.0D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.809764 19 N px 24 4.724944 3 C px
8 -3.795234 2 C s 38 3.798869 4 C s
226 3.688418 20 O s 241 -3.687272 21 O s
214 -2.977993 19 N pz 26 2.919616 3 C pz
9 2.279465 2 C px 41 1.964918 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.053167D+00
MO Center= 2.7D-03, -2.1D-02, -2.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.427903 2 C s 38 2.408050 4 C s
58 -2.415327 6 C pz 55 -2.262570 6 C s
85 -2.268015 8 C s 73 2.130769 7 C pz
86 2.077558 8 C px 100 2.080222 9 C s
23 -1.668779 3 C s 71 -1.311487 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065410D+00
MO Center= -6.2D-01, 1.4D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878598 3 C dyz 246 0.702534 21 O dxy
26 0.668410 3 C pz 234 -0.606233 20 O dyz
13 -0.572150 2 C dxy 73 0.548441 7 C pz
214 0.528157 19 N pz 100 0.511146 9 C s
28 -0.508593 3 C dxy 213 -0.471124 19 N py
Vector 197 Occ=0.000000D+00 E= 2.083738D+00
MO Center= 3.1D-01, -9.3D-03, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.564210 2 C s 38 -2.573840 4 C s
212 1.952463 19 N px 71 -1.847908 7 C px
24 -1.821603 3 C px 56 -1.743901 6 C px
88 -1.704027 8 C pz 226 -1.386993 20 O s
241 1.386348 21 O s 214 1.210871 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.106143D+00
MO Center= 3.0D-01, -1.8D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.459799 7 C pz 70 3.128007 7 C s
100 2.502078 9 C s 55 -2.370123 6 C s
85 -2.366553 8 C s 86 2.377196 8 C px
71 -2.137939 7 C px 121 -2.032648 13 N s
166 -2.030031 16 N s 56 -1.923810 6 C px
Vector 199 Occ=0.000000D+00 E= 2.123762D+00
MO Center= 2.5D-01, -1.6D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.640338 9 C s 70 0.602475 7 C s
107 -0.529884 9 C dyy 63 -0.511880 6 C dyz
16 -0.508636 2 C dyz 43 0.503310 4 C dxy
90 0.491984 8 C dxy 110 0.493244 10 H s
246 0.485873 21 O dxy 102 0.459289 9 C py
Vector 200 Occ=0.000000D+00 E= 2.145134D+00
MO Center= 1.7D-01, 6.3D-02, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.769478 7 C px 88 2.227913 8 C pz
85 -1.936886 8 C s 55 1.922119 6 C s
8 -1.846184 2 C s 38 1.853400 4 C s
56 1.778803 6 C px 73 1.726601 7 C pz
58 -1.411155 6 C pz 28 0.823135 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.174152D+00
MO Center= 4.8D-01, -1.1D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.671375 7 C s 55 -2.118042 6 C s
85 -2.112879 8 C s 73 1.937339 7 C pz
56 -1.347149 6 C px 100 1.327917 9 C s
71 -1.205446 7 C px 23 -1.116999 3 C s
88 1.012555 8 C pz 86 0.994619 8 C px
Vector 202 Occ=0.000000D+00 E= 2.229480D+00
MO Center= 8.2D-01, -1.6D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.893041 7 C s 108 -0.832559 9 C dyz
211 -0.820704 19 N s 78 -0.664014 7 C dyz
26 0.553877 3 C pz 100 -0.481934 9 C s
169 -0.463270 16 N pz 105 0.441046 9 C dxy
110 0.428492 10 H s 75 0.422424 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234352D+00
MO Center= 2.3D-01, 4.6D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.382385 6 C px 121 -2.198629 13 N s
166 2.197435 16 N s 86 1.873819 8 C px
88 1.731733 8 C pz 71 1.618711 7 C px
55 1.021240 6 C s 85 -1.025292 8 C s
73 1.002093 7 C pz 58 0.902572 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.275010D+00
MO Center= 6.6D-01, 4.7D-02, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.565276 7 C px 8 3.494729 2 C s
38 -3.498524 4 C s 88 -3.347453 8 C pz
58 2.787867 6 C pz 56 -2.350683 6 C px
73 -2.206291 7 C pz 55 -2.094782 6 C s
85 2.096179 8 C s 121 -1.762393 13 N s
Vector 205 Occ=0.000000D+00 E= 2.299913D+00
MO Center= -5.1D-01, 1.6D-02, 8.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.373752 2 C s 38 5.373627 4 C s
211 -4.369326 19 N s 26 4.255116 3 C pz
55 -3.271548 6 C s 85 -3.270123 8 C s
39 3.166164 4 C px 11 -3.128224 2 C pz
23 -2.728385 3 C s 24 -2.631584 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327800D+00
MO Center= 4.9D-01, -4.2D-02, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.305370 6 C px 166 1.198741 16 N s
121 -1.190697 13 N s 86 1.104031 8 C px
71 1.071970 7 C px 9 -0.963304 2 C px
88 0.903362 8 C pz 41 -0.869132 4 C pz
24 -0.863708 3 C px 73 0.659277 7 C pz
Vector 207 Occ=0.000000D+00 E= 2.339127D+00
MO Center= 9.0D-03, 6.7D-02, 1.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.816494 3 C pz 70 1.816867 7 C s
211 -1.817001 19 N s 23 -1.450030 3 C s
9 -1.150142 2 C px 24 -1.131098 3 C px
8 1.111204 2 C s 38 1.105634 4 C s
39 1.095408 4 C px 214 0.766467 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.374619D+00
MO Center= -1.2D+00, 2.0D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.194712 7 C s 219 -1.113229 19 N dyz
246 0.799767 21 O dxy 31 -0.745832 3 C dyz
231 -0.742031 20 O dxy 216 0.701593 19 N dxy
56 -0.580483 6 C px 88 0.559499 8 C pz
234 -0.515950 20 O dyz 9 -0.505265 2 C px
Vector 209 Occ=0.000000D+00 E= 2.411832D+00
MO Center= 5.4D-01, 1.9D-02, -8.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.782256 13 N s 166 -2.789932 16 N s
70 2.601670 7 C s 211 2.240915 19 N s
86 2.079229 8 C px 26 -2.044553 3 C pz
56 -1.721730 6 C px 122 1.582438 13 N px
55 1.523581 6 C s 85 1.523015 8 C s
Vector 210 Occ=0.000000D+00 E= 2.415714D+00
MO Center= -2.6D-01, 4.3D-02, 4.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.065327 2 C s 38 -2.052641 4 C s
24 -1.858994 3 C px 121 1.653648 13 N s
166 -1.639187 16 N s 86 -1.372858 8 C px
56 -1.321784 6 C px 122 -1.225343 13 N px
26 -1.141730 3 C pz 169 -1.117687 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.466577D+00
MO Center= -2.5D-01, 3.0D-02, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.239900 13 N s 166 -1.237158 16 N s
86 -1.171402 8 C px 58 -1.111856 6 C pz
24 -1.093356 3 C px 41 -0.959837 4 C pz
11 0.789163 2 C pz 9 -0.676059 2 C px
26 -0.675802 3 C pz 55 -0.609495 6 C s
Vector 212 Occ=0.000000D+00 E= 2.499174D+00
MO Center= 2.2D-01, 1.6D-02, -3.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.321830 7 C s 88 1.749424 8 C pz
56 -1.653775 6 C px 38 -1.164922 4 C s
8 -1.150779 2 C s 73 1.114596 7 C pz
85 -0.815369 8 C s 124 -0.814824 13 N pz
55 -0.804394 6 C s 167 0.782813 16 N px
Vector 213 Occ=0.000000D+00 E= 2.511805D+00
MO Center= 5.4D-02, 2.3D-02, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.608519 6 C s 85 -2.598674 8 C s
8 2.344180 2 C s 38 -2.342757 4 C s
56 -1.374959 6 C px 88 -1.380759 8 C pz
121 1.151628 13 N s 166 -1.150653 16 N s
169 -1.114113 16 N pz 11 -1.095463 2 C pz
Vector 214 Occ=0.000000D+00 E= 2.523047D+00
MO Center= 5.7D-01, -4.7D-02, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.475714 7 C s 56 -1.942516 6 C px
73 1.614511 7 C pz 55 -1.541905 6 C s
85 -1.540616 8 C s 88 1.454239 8 C pz
86 1.441910 8 C px 71 -1.005451 7 C px
26 -0.652699 3 C pz 169 -0.644736 16 N pz
Vector 215 Occ=0.000000D+00 E= 2.537901D+00
MO Center= 4.2D-01, -2.6D-02, -6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.550851 3 C px 71 -1.394611 7 C px
41 1.263757 4 C pz 88 -1.237036 8 C pz
9 1.202447 2 C px 55 -1.067726 6 C s
85 1.067113 8 C s 58 0.971178 6 C pz
26 0.961936 3 C pz 56 -0.893366 6 C px
Vector 216 Occ=0.000000D+00 E= 2.553047D+00
MO Center= 3.9D-01, 1.5D-02, -6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.887152 3 C px 9 1.420363 2 C px
8 -1.411293 2 C s 38 1.411365 4 C s
41 1.385704 4 C pz 26 1.165572 3 C pz
86 -1.139980 8 C px 56 -1.079573 6 C px
122 -1.049730 13 N px 121 0.993530 13 N s
Vector 217 Occ=0.000000D+00 E= 2.580692D+00
MO Center= -1.3D+00, 2.4D-02, 2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.335067 19 N dxy 246 1.032544 21 O dxy
8 -1.014967 2 C s 38 0.996640 4 C s
234 0.964444 20 O dyz 219 0.825445 19 N dyz
28 -0.612696 3 C dxy 55 -0.573583 6 C s
85 0.571823 8 C s 46 -0.546634 4 C dyz
Vector 218 Occ=0.000000D+00 E= 2.594015D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.715527 3 C s 214 2.037585 19 N pz
26 1.403630 3 C pz 41 -1.335439 4 C pz
56 1.272032 6 C px 212 -1.260805 19 N px
211 -1.254208 19 N s 9 1.167034 2 C px
88 -1.077874 8 C pz 100 -1.017108 9 C s
Vector 219 Occ=0.000000D+00 E= 2.620376D+00
MO Center= 8.3D-02, -3.5D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.026884 7 C s 23 3.976855 3 C s
8 -2.961105 2 C s 38 -2.969966 4 C s
56 -2.203341 6 C px 88 2.132312 8 C pz
73 1.919025 7 C pz 26 -1.654171 3 C pz
55 -1.610920 6 C s 85 -1.618173 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688486D+00
MO Center= 2.5D-02, 1.3D-01, -3.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.986191 2 C s 38 -5.981251 4 C s
24 -3.591017 3 C px 55 2.993425 6 C s
85 -2.994389 8 C s 58 2.259250 6 C pz
26 -2.219488 3 C pz 39 -2.107605 4 C px
86 2.089236 8 C px 9 -1.745312 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714467D+00
MO Center= 1.6D-01, 5.1D-02, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.992564 6 C s 85 3.990872 8 C s
70 -3.825025 7 C s 23 3.187487 3 C s
8 -2.786707 2 C s 38 -2.789423 4 C s
121 2.527172 13 N s 166 2.519283 16 N s
73 -2.065904 7 C pz 39 -2.000247 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739311D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.498896 13 N s 166 -3.498382 16 N s
151 -2.515186 15 O s 196 2.517049 18 O s
38 1.869223 4 C s 8 -1.855326 2 C s
24 1.293282 3 C px 136 -1.224349 14 O s
181 1.224116 17 O s 199 1.057017 18 O pz
Vector 223 Occ=0.000000D+00 E= 2.754575D+00
MO Center= -2.2D-01, 2.5D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.511508 6 C s 85 3.515366 8 C s
211 3.392535 19 N s 8 -2.972135 2 C s
38 -2.962927 4 C s 70 -2.272821 7 C s
23 2.090025 3 C s 121 -2.057786 13 N s
166 -2.065925 16 N s 136 2.011710 14 O s
Vector 224 Occ=0.000000D+00 E= 2.764847D+00
MO Center= 6.6D-01, -2.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.622653 15 O s 196 2.623046 18 O s
8 -1.866954 2 C s 38 -1.865489 4 C s
211 1.703240 19 N s 124 1.571883 13 N pz
136 -1.321804 14 O s 168 1.316678 16 N py
181 -1.319810 17 O s 123 1.274374 13 N py
Vector 225 Occ=0.000000D+00 E= 2.774316D+00
MO Center= -1.5D+00, 1.2D-02, 2.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.430926 19 N px 226 -3.405843 20 O s
241 3.405574 21 O s 214 2.122292 19 N pz
242 1.838099 21 O px 229 1.701874 20 O pz
24 -1.231213 3 C px 232 -0.996135 20 O dxz
245 0.975652 21 O dxx 151 0.903810 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783577D+00
MO Center= 2.1D-01, 1.4D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.272924 14 O s 181 -2.271787 17 O s
8 2.250461 2 C s 38 -2.260013 4 C s
212 1.699494 19 N px 151 -1.602800 15 O s
196 1.603555 18 O s 124 -1.591358 13 N pz
226 -1.514188 20 O s 241 1.514494 21 O s
Vector 227 Occ=0.000000D+00 E= 2.811784D+00
MO Center= -6.4D-01, 1.1D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.718869 3 C s 70 -5.270248 7 C s
55 4.933096 6 C s 85 4.933966 8 C s
211 -4.601498 19 N s 8 -4.231950 2 C s
38 -4.228119 4 C s 73 -2.493340 7 C pz
86 -2.241605 8 C px 39 -2.156947 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874175D+00
MO Center= 3.1D-01, 5.2D-02, -5.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.485414 3 C s 8 -3.927462 2 C s
38 -3.926565 4 C s 55 2.881148 6 C s
85 2.880179 8 C s 39 -2.082426 4 C px
58 1.937089 6 C pz 11 1.874239 2 C pz
86 -1.783680 8 C px 73 -1.477253 7 C pz
Vector 229 Occ=0.000000D+00 E= 2.895892D+00
MO Center= 3.0D-01, -5.2D-02, -5.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.503978 2 C s 38 -1.472873 4 C s
24 -0.919506 3 C px 172 0.893622 16 N dxz
129 0.814072 13 N dyz 212 0.780353 19 N px
171 0.773140 16 N dxy 88 -0.738530 8 C pz
85 -0.695090 8 C s 125 -0.678181 13 N dxx
Vector 230 Occ=0.000000D+00 E= 2.900889D+00
MO Center= -8.9D-01, 1.9D-02, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.151779 6 C s 85 6.148215 8 C s
70 -5.677564 7 C s 8 -5.070745 2 C s
38 -5.078789 4 C s 23 4.338893 3 C s
39 -3.342882 4 C px 73 -3.208592 7 C pz
11 3.073216 2 C pz 26 -2.943997 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.996021D+00
MO Center= -1.9D-01, 6.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.713374 2 C s 38 -1.718661 4 C s
71 -1.326202 7 C px 88 -1.284720 8 C pz
58 1.011974 6 C pz 56 -0.931321 6 C px
24 -0.863349 3 C px 73 -0.822402 7 C pz
172 -0.790440 16 N dxz 91 0.709054 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005420D+00
MO Center= -1.9D-01, -3.7D-02, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.327315 7 C s 23 3.165591 3 C s
55 1.592279 6 C s 85 1.594064 8 C s
56 1.381343 6 C px 73 -1.256988 7 C pz
8 -1.169413 2 C s 38 -1.170414 4 C s
211 -1.142052 19 N s 86 -1.122392 8 C px
Vector 233 Occ=0.000000D+00 E= 3.074185D+00
MO Center= -2.2D-01, 9.1D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.324672 3 C px 41 1.295985 4 C pz
9 1.214677 2 C px 88 -1.216750 8 C pz
56 -1.108264 6 C px 71 -1.105770 7 C px
91 1.083359 8 C dxz 44 1.056632 4 C dxz
26 0.818292 3 C pz 73 -0.685586 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.271155D+00
MO Center= -1.3D-01, 1.9D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.913541 2 C s 38 2.913188 4 C s
23 -2.757375 3 C s 55 -2.705208 6 C s
85 -2.704644 8 C s 70 2.080512 7 C s
73 1.670452 7 C pz 39 1.651102 4 C px
86 1.622411 8 C px 11 -1.478272 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.549663D+00
MO Center= -4.9D-01, 1.2D-01, 8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.785155 20 O s 241 2.782977 21 O s
136 2.652944 14 O s 181 2.648005 17 O s
151 1.494975 15 O s 196 1.487558 18 O s
55 -1.356664 6 C s 85 -1.357103 8 C s
211 -1.265356 19 N s 214 -1.255003 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588546D+00
MO Center= 6.8D-01, -4.8D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.031071 15 O s 196 -3.031436 18 O s
136 2.975416 14 O s 181 -2.984115 17 O s
121 -1.624311 13 N s 166 1.625560 16 N s
122 -1.475756 13 N px 169 -1.240475 16 N pz
58 -0.995405 6 C pz 86 -0.978961 8 C px
Vector 237 Occ=0.000000D+00 E= 3.635856D+00
MO Center= -2.5D-01, 1.8D-02, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.939605 20 O s 241 2.940900 21 O s
136 -2.290512 14 O s 181 -2.294761 17 O s
151 -2.100742 15 O s 196 -2.096555 18 O s
211 -1.981044 19 N s 121 1.877765 13 N s
166 1.877682 16 N s 214 -1.089359 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.721957D+00
MO Center= -4.3D-01, -2.0D-05, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.910623 19 N s 226 -2.424866 20 O s
241 -2.409358 21 O s 121 1.792000 13 N s
166 1.791497 16 N s 58 1.552365 6 C pz
86 -1.365425 8 C px 8 -1.344382 2 C s
38 -1.348230 4 C s 11 1.122817 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.725684D+00
MO Center= 6.7D-01, -2.0D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.328209 14 O s 181 -4.300611 17 O s
151 -4.218553 15 O s 196 4.199296 18 O s
124 -2.483217 13 N pz 167 -2.009641 16 N px
168 1.726594 16 N py 123 -1.641162 13 N py
169 1.324877 16 N pz 182 -1.181249 17 O px
Vector 240 Occ=0.000000D+00 E= 3.742536D+00
MO Center= 6.8D-01, -1.1D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 4.350310 15 O s 196 4.364015 18 O s
136 -3.959583 14 O s 181 -3.971184 17 O s
124 2.386080 13 N pz 167 -1.857466 16 N px
168 1.690530 16 N py 123 1.609909 13 N py
169 1.470185 16 N pz 73 -1.149661 7 C pz
Vector 241 Occ=0.000000D+00 E= 3.800519D+00
MO Center= 7.0D-02, 6.2D-03, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.373443 20 O s 241 -3.373278 21 O s
121 3.010566 13 N s 166 -3.009306 16 N s
212 -2.443284 19 N px 86 -2.372894 8 C px
56 -1.902936 6 C px 24 1.890374 3 C px
8 -1.698359 2 C s 38 1.697560 4 C s
Vector 242 Occ=0.000000D+00 E= 3.847968D+00
MO Center= -8.1D-01, 5.7D-03, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.875115 19 N s 26 -3.016297 3 C pz
121 -1.975682 13 N s 166 -1.974989 16 N s
214 -1.958069 19 N pz 86 1.936743 8 C px
24 1.867585 3 C px 70 1.802034 7 C s
73 1.647612 7 C pz 56 -1.638414 6 C px
Vector 243 Occ=0.000000D+00 E= 3.881114D+00
MO Center= -1.3D+00, 3.9D-02, 2.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.848786 20 O s 241 -6.848133 21 O s
212 -5.036510 19 N px 24 3.812657 3 C px
214 -3.115662 19 N pz 26 2.358984 3 C pz
242 -2.275800 21 O px 229 -2.151997 20 O pz
41 2.085807 4 C pz 9 1.866086 2 C px
Vector 244 Occ=0.000000D+00 E= 3.957962D+00
MO Center= -4.2D-02, 2.2D-02, 6.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358896 7 C s 4 1.308113 2 C s
34 1.308447 4 C s 51 1.141007 6 C s
81 1.141047 8 C s 19 1.122678 3 C s
77 -0.841865 7 C dyy 74 -0.806255 7 C dxx
79 -0.798412 7 C dzz 15 -0.779730 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.008525D+00
MO Center= -2.1D-01, 1.9D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.750153 2 C s 34 -1.753619 4 C s
12 -1.154937 2 C dxx 47 1.122927 4 C dzz
51 -1.116598 6 C s 81 1.118205 8 C s
42 1.103773 4 C dxx 15 -1.081301 2 C dyy
45 1.083976 4 C dyy 17 -1.067644 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016123D+00
MO Center= 1.5D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.819788 7 C s 19 -1.398580 3 C s
74 -1.138641 7 C dxx 79 -1.136857 7 C dzz
77 -1.095594 7 C dyy 151 -1.023211 15 O s
196 -1.020202 18 O s 4 -0.985850 2 C s
34 -0.979352 4 C s 8 -0.955043 2 C s
Vector 247 Occ=0.000000D+00 E= 4.170513D+00
MO Center= 9.9D-01, -2.6D-05, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.122371 9 C s 96 2.206134 9 C s
109 -1.606617 9 C dzz 104 -1.568462 9 C dxx
107 -1.575519 9 C dyy 73 1.444086 7 C pz
56 -1.282379 6 C px 70 1.245041 7 C s
26 -1.222473 3 C pz 151 -1.198103 15 O s
Vector 248 Occ=0.000000D+00 E= 4.253612D+00
MO Center= 7.6D-02, 2.2D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.879488 2 C s 38 -1.879678 4 C s
51 1.667383 6 C s 81 -1.667187 8 C s
55 1.338439 6 C s 85 -1.338866 8 C s
94 1.307132 8 C dzz 64 -1.299278 6 C dzz
59 -1.269409 6 C dxx 89 1.259892 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.305617D+00
MO Center= -3.9D-02, 2.4D-02, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.980375 3 C s 19 1.728491 3 C s
8 -1.710837 2 C s 38 -1.711419 4 C s
70 1.704815 7 C s 66 1.409476 7 C s
27 -1.400825 3 C dxx 32 -1.364866 3 C dzz
26 -1.261369 3 C pz 100 -1.240644 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600204D+00
MO Center= 1.4D-02, 2.0D-02, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.167724 2 C s 23 -3.167990 3 C s
38 3.168097 4 C s 70 3.162980 7 C s
55 -3.108993 6 C s 85 -3.109339 8 C s
39 1.433789 4 C px 26 1.306147 3 C pz
11 -1.252694 2 C pz 86 1.173822 8 C px
center of mass
--------------
x = -0.03221651 y = 0.01284041 z = 0.05342995
moments of inertia (a.u.)
------------------
3464.359368979238 191.357733778428 86.951985567407
191.357733778428 6613.940009777170 -55.656960378144
86.951985567407 -55.656960378144 3362.874521813666
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 0.313098 0.329265 0.329265 -0.345432
1 0 1 0 0.011500 -0.805725 -0.805725 1.622951
1 0 0 1 -0.506158 -0.614554 -0.614554 0.722950
2 2 0 0 -77.439396 -868.445759 -868.445759 1659.452121
2 1 1 0 1.733907 49.074138 49.074138 -96.414370
2 1 0 1 -2.215202 30.057664 30.057664 -62.330530
2 0 2 0 -64.777934 -60.466525 -60.466525 56.155117
2 0 1 1 -1.645821 -14.639990 -14.639990 27.634158
2 0 0 2 -75.450127 -902.249394 -902.249394 1729.048661
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.060076 -0.048574 4.439072 0.000189 0.000127 0.000388
2 C 1.077164 -0.028705 2.624721 0.000015 -0.000400 -0.000113
3 C -1.551933 0.052025 2.512819 -0.000258 -0.000357 0.000386
4 C -2.824377 0.168735 0.210980 0.000074 -0.000422 -0.000077
5 H -4.882455 0.303375 0.143927 -0.000409 0.000169 0.000014
6 C -1.397041 0.125029 -2.010278 -0.000100 -0.000051 -0.000411
7 C 1.280074 0.007988 -2.068399 0.000129 0.001304 -0.000139
8 C 2.424777 -0.067954 0.354094 0.000418 -0.000073 -0.000070
9 C 2.778496 0.051672 -4.488398 -0.000177 -0.000363 0.000178
10 H 3.100325 -1.893952 -5.166491 0.000027 -0.000169 -0.000053
11 H 1.758500 1.058883 -5.989198 -0.000119 -0.000091 -0.000188
12 H 4.644660 0.914349 -4.204915 0.000185 -0.000112 -0.000012
13 N 5.217530 -0.221488 0.635921 -0.000019 0.000210 0.000007
14 O 6.152027 0.881475 2.474549 0.000018 -0.000032 -0.000277
15 O 6.394851 -1.485603 -0.944092 0.000055 0.000004 0.000316
16 N -2.898428 0.187929 -4.386019 0.000035 0.000194 -0.000012
17 O -4.874775 1.438212 -4.349617 0.000217 -0.000022 -0.000140
18 O -2.100822 -1.057634 -6.200650 -0.000232 0.000035 0.000126
19 N -3.026484 0.061101 4.897094 -0.000080 0.000066 0.000088
20 O -1.814995 -0.027284 6.896350 -0.000252 0.000002 -0.000166
21 O -5.356012 0.156251 4.705753 0.000285 -0.000018 0.000157
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.97 |
----------------------------------------
| WALL | 0.03 | 13.00 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -884.15712170 -5.9D-06 0.00043 0.00015 0.00334 0.01143 1199.3
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 1.09200 0.00043
2 Stretch 2 3 1.39317 0.00041
3 Stretch 2 8 1.39740 0.00039
4 Stretch 3 4 1.39317 0.00041
5 Stretch 3 19 1.48350 0.00009
6 Stretch 4 5 1.09199 0.00042
7 Stretch 4 6 1.39739 0.00040
8 Stretch 6 7 1.41836 0.00029
9 Stretch 6 16 1.48757 0.00002
10 Stretch 7 8 1.41841 0.00041
11 Stretch 7 9 1.50640 0.00001
12 Stretch 8 13 1.48759 0.00005
13 Stretch 9 10 1.10354 0.00018
14 Stretch 9 11 1.09825 0.00015
15 Stretch 9 12 1.09824 0.00012
16 Stretch 13 14 1.23768 -0.00023
17 Stretch 13 15 1.23883 -0.00019
18 Stretch 16 17 1.23770 -0.00020
19 Stretch 16 18 1.23883 -0.00020
20 Stretch 19 20 1.23793 -0.00027
21 Stretch 19 21 1.23791 -0.00030
22 Bend 1 2 3 120.88551 -0.00002
23 Bend 1 2 8 120.84970 0.00000
24 Bend 2 3 4 121.41124 -0.00006
25 Bend 2 3 19 119.28870 0.00003
26 Bend 2 8 7 123.96986 -0.00004
27 Bend 2 8 13 114.93525 -0.00007
28 Bend 3 2 8 118.26364 0.00002
29 Bend 3 4 5 120.88634 -0.00002
30 Bend 3 4 6 118.26008 0.00002
31 Bend 3 19 20 117.02183 0.00005
32 Bend 3 19 21 117.02318 0.00006
33 Bend 4 3 19 119.29053 0.00003
34 Bend 4 6 7 123.97553 0.00001
35 Bend 4 6 16 114.95078 0.00000
36 Bend 5 4 6 120.85237 0.00000
37 Bend 6 7 8 114.09147 0.00005
38 Bend 6 7 9 122.92318 -0.00010
39 Bend 6 16 17 116.75071 0.00003
40 Bend 6 16 18 117.46574 0.00006
41 Bend 7 6 16 121.07159 -0.00001
42 Bend 7 8 13 121.09279 0.00010
43 Bend 7 9 10 110.08065 -0.00006
44 Bend 7 9 11 111.31530 0.00004
45 Bend 7 9 12 111.31987 0.00007
46 Bend 8 7 9 122.95313 0.00005
47 Bend 8 13 14 116.74313 0.00001
48 Bend 8 13 15 117.48028 0.00012
49 Bend 10 9 11 107.06715 -0.00005
50 Bend 10 9 12 107.06536 -0.00005
51 Bend 11 9 12 109.81441 0.00003
52 Bend 14 13 15 125.75136 -0.00012
53 Bend 17 16 18 125.75854 -0.00009
54 Bend 20 19 21 125.95498 -0.00011
55 Torsion 1 2 3 4 177.68726 -0.00008
56 Torsion 1 2 3 19 -1.18145 -0.00002
57 Torsion 1 2 8 7 -178.61919 0.00001
58 Torsion 1 2 8 13 1.90538 0.00002
59 Torsion 2 3 4 5 -177.66731 0.00008
60 Torsion 2 3 4 6 1.93711 0.00004
61 Torsion 2 3 19 20 -0.61471 -0.00004
62 Torsion 2 3 19 21 179.38843 -0.00003
63 Torsion 2 8 7 6 -0.10584 0.00009
64 Torsion 2 8 7 9 177.88261 0.00022
65 Torsion 2 8 13 14 -34.32470 -0.00008
66 Torsion 2 8 13 15 143.95463 -0.00010
67 Torsion 3 2 8 7 0.99499 -0.00002
68 Torsion 3 2 8 13 -178.48043 -0.00001
69 Torsion 3 4 6 7 -1.01692 0.00003
70 Torsion 3 4 6 16 178.45988 0.00001
71 Torsion 4 3 2 8 -1.92678 -0.00004
72 Torsion 4 3 19 20 -179.50768 0.00003
73 Torsion 4 3 19 21 0.49546 0.00003
74 Torsion 4 6 7 8 0.11712 -0.00009
75 Torsion 4 6 7 9 -177.87202 -0.00022
76 Torsion 4 6 16 17 34.33653 0.00008
77 Torsion 4 6 16 18 -143.95035 0.00008
78 Torsion 5 4 3 19 1.20138 0.00002
79 Torsion 5 4 6 7 178.58763 -0.00001
80 Torsion 5 4 6 16 -1.93556 -0.00002
81 Torsion 6 4 3 19 -179.19421 -0.00002
82 Torsion 6 7 8 13 179.33867 0.00007
83 Torsion 6 7 9 10 -91.11362 0.00007
84 Torsion 6 7 9 11 27.44608 0.00001
85 Torsion 6 7 9 12 150.32602 0.00013
86 Torsion 7 6 16 17 -146.17001 0.00007
87 Torsion 7 6 16 18 35.54310 0.00007
88 Torsion 7 8 13 14 146.18334 -0.00007
89 Torsion 7 8 13 15 -35.53733 -0.00009
90 Torsion 8 2 3 19 179.20451 0.00002
91 Torsion 8 7 6 16 -179.32906 -0.00007
92 Torsion 8 7 9 10 91.07412 -0.00007
93 Torsion 8 7 9 11 -150.36617 -0.00014
94 Torsion 8 7 9 12 -27.48623 -0.00002
95 Torsion 9 7 6 16 2.68180 -0.00021
96 Torsion 9 7 8 13 -2.67287 0.00020
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1202.0
Time prior to 1st pass: 1202.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1565686268 -1.98D+03 3.14D-04 2.22D-03 1210.3
d= 0,ls=0.0,diis 2 -884.1571467901 -5.78D-04 7.78D-05 9.69D-05 1218.6
d= 0,ls=0.0,diis 3 -884.1570998272 4.70D-05 7.65D-05 5.57D-04 1227.0
d= 0,ls=0.0,diis 4 -884.1571425178 -4.27D-05 3.26D-05 1.44D-04 1235.4
d= 0,ls=0.0,diis 5 -884.1571565582 -1.40D-05 8.24D-06 1.24D-05 1243.9
d= 0,ls=0.0,diis 6 -884.1571578006 -1.24D-06 2.03D-06 2.24D-07 1252.3
d= 0,ls=0.0,diis 7 -884.1571578164 -1.59D-08 1.03D-06 9.47D-08 1260.9
Total DFT energy = -884.157157816448
One electron energy = -3374.550322274693
Coulomb energy = 1509.571727184819
Exchange-Corr. energy = -110.753934717213
Nuclear repulsion energy = 1091.575371990638
Numeric. integr. density = 116.000007609671
Total iterative time = 58.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883547D+01
MO Center= 3.4D+00, -7.9D-01, -5.1D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992177 15 O s 147 0.026895 15 O s
191 0.026183 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883545D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992178 18 O s 192 0.026897 18 O s
146 -0.026195 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883464D+01
MO Center= 3.3D+00, 4.4D-01, 1.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992515 14 O s 132 0.026925 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883461D+01
MO Center= -2.6D+00, 7.4D-01, -2.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992515 17 O s 177 0.026925 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883116D+01
MO Center= -2.8D+00, 9.3D-02, 2.5D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992238 21 O s 237 0.026806 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883115D+01
MO Center= -9.6D-01, -2.9D-03, 3.6D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992239 20 O s 222 0.026811 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425773D+01
MO Center= 2.8D+00, -1.3D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992475 13 N s 117 0.036264 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425771D+01
MO Center= -1.5D+00, 8.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036264 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425525D+01
MO Center= -1.6D+00, 4.2D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036291 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= -7.1D-01, 6.0D-02, -1.0D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.984536 6 C s 80 0.123700 8 C s
51 0.052693 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001058D+01
MO Center= 1.3D+00, -3.9D-02, 1.7D-01, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.984562 8 C s 50 -0.123920 6 C s
81 0.052681 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000546D+01
MO Center= -8.2D-01, 3.3D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992368 3 C s 19 0.053277 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000093D+01
MO Center= 6.8D-01, 1.4D-04, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992286 7 C s 66 0.053203 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979101D+00
MO Center= 5.7D-01, -1.4D-02, 1.4D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992261 2 C s 4 0.053756 2 C s
8 -0.025181 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979088D+00
MO Center= -1.5D+00, 9.0D-02, 1.1D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992262 4 C s 34 0.053760 4 C s
38 -0.025313 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935657D+00
MO Center= 1.5D+00, 3.5D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053799 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152991D+00
MO Center= 1.0D+00, -5.0D-02, -8.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.268696 13 N s 162 0.228354 16 N s
121 0.181322 13 N s 132 0.177268 14 O s
147 0.176985 15 O s 166 0.152487 16 N s
177 0.150643 17 O s 192 0.150191 18 O s
151 0.147333 15 O s 136 0.143009 14 O s
Vector 18 Occ=2.000000D+00 E=-1.152887D+00
MO Center= 2.9D-01, -1.1D-02, -1.3D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.267530 16 N s 117 -0.226978 13 N s
166 0.190321 16 N s 177 0.177205 17 O s
192 0.176968 18 O s 121 -0.163110 13 N s
132 -0.150355 14 O s 147 -0.150368 15 O s
181 0.146459 17 O s 196 0.146718 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149560D+00
MO Center= -1.7D+00, 4.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352769 19 N s 211 0.241647 19 N s
222 0.232300 20 O s 237 0.232266 21 O s
226 0.189969 20 O s 241 0.189949 21 O s
206 -0.164196 19 N s 238 0.129928 21 O px
225 -0.110018 20 O pz 221 -0.105848 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917631D-01
MO Center= 1.5D+00, -7.5D-02, -6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.256969 14 O s 147 -0.257570 15 O s
151 -0.246867 15 O s 136 0.245482 14 O s
120 0.220823 13 N pz 177 0.180999 17 O s
192 -0.181299 18 O s 196 -0.174121 18 O s
181 0.173150 17 O s 119 0.147091 13 N py
Vector 21 Occ=2.000000D+00 E=-9.916387D-01
MO Center= -1.3D-01, 5.7D-03, -1.6D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.258175 18 O s 177 0.256568 17 O s
196 -0.246262 18 O s 181 0.244498 17 O s
147 0.181908 15 O s 132 -0.180659 14 O s
163 -0.178960 16 N px 151 0.173170 15 O s
136 -0.171915 14 O s 120 -0.155347 13 N pz
Vector 22 Occ=2.000000D+00 E=-9.885112D-01
MO Center= -1.8D+00, 4.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314474 20 O s 241 -0.314505 21 O s
222 0.312900 20 O s 237 -0.312930 21 O s
208 0.277044 19 N px 210 0.171411 19 N pz
221 -0.141404 20 O s 236 0.141418 21 O s
238 -0.128400 21 O px 225 -0.118184 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.678157D-01
MO Center= -3.6D-02, 1.9D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184104 6 C s 81 0.184175 8 C s
19 0.176057 3 C s 66 0.176817 7 C s
4 0.161525 2 C s 34 0.161498 4 C s
55 0.130643 6 C s 85 0.130643 8 C s
23 0.124520 3 C s 50 -0.095559 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922117D-01
MO Center= -2.9D-01, 2.2D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262824 3 C s 66 -0.192772 7 C s
210 -0.163262 19 N pz 23 0.161414 3 C s
18 -0.131764 3 C s 70 -0.119219 7 C s
211 0.114583 19 N s 81 -0.110754 8 C s
51 -0.109556 6 C s 34 0.101887 4 C s
Vector 25 Occ=2.000000D+00 E=-7.874113D-01
MO Center= 2.2D-01, 9.8D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227865 6 C s 81 -0.227198 8 C s
118 0.178878 13 N px 4 -0.150809 2 C s
165 0.151499 16 N pz 34 0.150347 4 C s
55 0.141442 6 C s 85 -0.140994 8 C s
50 -0.113629 6 C s 80 0.113298 8 C s
Vector 26 Occ=2.000000D+00 E=-7.155072D-01
MO Center= 5.4D-01, 2.7D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243149 9 C s 100 0.229708 9 C s
66 0.184237 7 C s 70 0.167627 7 C s
95 -0.129429 9 C s 52 0.119246 6 C px
210 -0.117306 19 N pz 211 0.116260 19 N s
118 0.110573 13 N px 84 -0.107246 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.833990D-01
MO Center= -2.2D-01, 7.3D-03, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186854 19 N s 118 -0.176998 13 N px
210 -0.175318 19 N pz 82 0.171685 8 C px
22 0.164196 3 C pz 121 0.160406 13 N s
166 0.160029 16 N s 54 -0.152485 6 C pz
207 0.151172 19 N s 165 0.148615 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.728134D-01
MO Center= -1.1D-01, 3.9D-03, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235414 2 C s 34 -0.235637 4 C s
8 0.227440 2 C s 38 -0.227646 4 C s
20 0.169863 3 C px 121 -0.165813 13 N s
166 0.166188 16 N s 54 -0.160937 6 C pz
118 0.138881 13 N px 82 -0.133699 8 C px
Vector 29 Occ=2.000000D+00 E=-6.341592D-01
MO Center= 4.8D-01, 3.0D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278223 9 C s 96 0.247048 9 C s
211 -0.190601 19 N s 66 -0.161078 7 C s
69 -0.159065 7 C pz 52 -0.155764 6 C px
8 0.151801 2 C s 38 0.151852 4 C s
70 -0.146720 7 C s 84 0.133320 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.604842D-01
MO Center= 4.8D-01, 2.8D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.263078 13 N s 166 -0.261952 16 N s
136 -0.239366 14 O s 181 0.238496 17 O s
67 -0.192912 7 C px 151 -0.189607 15 O s
196 0.188392 18 O s 117 0.169228 13 N s
162 -0.168479 16 N s 55 0.163492 6 C s
Vector 31 Occ=2.000000D+00 E=-5.562435D-01
MO Center= -2.1D-01, -5.6D-02, 3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244258 19 N s 151 0.201501 15 O s
196 0.202459 18 O s 226 -0.197013 20 O s
241 -0.196820 21 O s 166 -0.192137 16 N s
121 -0.190721 13 N s 5 0.180413 2 C px
37 -0.169752 4 C pz 19 -0.159618 3 C s
Vector 32 Occ=2.000000D+00 E=-5.284355D-01
MO Center= -7.8D-01, 5.2D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267904 20 O s 241 0.268205 21 O s
211 -0.229630 19 N s 210 -0.187069 19 N pz
238 -0.181181 21 O px 223 0.173983 20 O px
136 0.155224 14 O s 181 0.155205 17 O s
222 0.149143 20 O s 237 0.149272 21 O s
Vector 33 Occ=2.000000D+00 E=-5.216251D-01
MO Center= 2.9D-01, -5.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.180108 13 N py 164 -0.177975 16 N py
20 0.163099 3 C px 37 -0.161450 4 C pz
120 -0.160843 13 N pz 84 -0.158822 8 C pz
52 -0.148463 6 C px 5 -0.142637 2 C px
165 0.142926 16 N pz 149 0.141147 15 O py
Vector 34 Occ=2.000000D+00 E=-5.083896D-01
MO Center= 2.8D-01, -1.1D-02, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.240433 13 N py 164 0.226812 16 N py
163 0.189829 16 N px 134 0.158084 14 O py
179 0.157242 17 O py 150 -0.155928 15 O pz
120 -0.149122 13 N pz 209 0.144243 19 N py
193 0.131873 18 O px 123 0.124037 13 N py
Vector 35 Occ=2.000000D+00 E=-5.022237D-01
MO Center= -1.4D+00, 5.3D-02, 2.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.468424 19 N py 213 0.242033 19 N py
239 0.236630 21 O py 224 0.234151 20 O py
21 0.128521 3 C py 243 0.121288 21 O py
228 0.120092 20 O py 163 -0.072602 16 N px
181 -0.061851 17 O s 136 -0.061134 14 O s
Vector 36 Occ=2.000000D+00 E=-4.987708D-01
MO Center= 2.0D-01, 1.4D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239274 13 N px 165 0.197033 16 N pz
82 -0.182461 8 C px 7 -0.173251 2 C pz
54 -0.168758 6 C pz 136 -0.144802 14 O s
181 0.144429 17 O s 163 0.141447 16 N px
35 -0.133562 4 C px 151 -0.131608 15 O s
Vector 37 Occ=2.000000D+00 E=-4.930076D-01
MO Center= 3.1D-02, 9.1D-02, -1.9D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.194331 16 N py 136 -0.191410 14 O s
181 -0.190280 17 O s 119 0.186144 13 N py
135 -0.174029 14 O pz 178 0.163952 17 O px
118 0.161441 13 N px 5 0.159321 2 C px
23 -0.159389 3 C s 165 -0.140374 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.891254D-01
MO Center= 4.6D-01, -4.9D-02, -7.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.266909 13 N py 164 -0.268175 16 N py
151 0.201345 15 O s 196 -0.201244 18 O s
178 -0.180968 17 O px 181 0.178494 17 O s
136 -0.177005 14 O s 195 0.175994 18 O pz
150 -0.155883 15 O pz 135 -0.152140 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794425D-01
MO Center= 2.1D-01, -8.7D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200352 15 O s 196 0.200601 18 O s
120 0.191024 13 N pz 8 -0.163322 2 C s
38 -0.163211 4 C s 35 0.157458 4 C px
7 -0.150356 2 C pz 136 -0.149630 14 O s
181 -0.149310 17 O s 195 -0.147308 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.732499D-01
MO Center= -1.0D+00, 3.0D-02, 1.7D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275964 20 O s 238 -0.274344 21 O px
241 0.275672 21 O s 208 0.260832 19 N px
225 -0.257325 20 O pz 210 0.161623 19 N pz
120 0.153989 13 N pz 222 -0.139121 20 O s
237 0.138948 21 O s 163 0.137592 16 N px
Vector 41 Occ=2.000000D+00 E=-4.645064D-01
MO Center= 3.3D-01, 5.8D-05, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186027 7 C s 99 0.166999 9 C pz
120 0.154790 13 N pz 210 0.151637 19 N pz
7 0.148833 2 C pz 151 0.146414 15 O s
196 0.146046 18 O s 136 -0.135090 14 O s
181 -0.134781 17 O s 66 0.130559 7 C s
Vector 42 Occ=2.000000D+00 E=-4.542369D-01
MO Center= -4.8D-02, 5.5D-02, 7.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.190740 13 N pz 84 -0.175165 8 C pz
163 0.169014 16 N px 238 0.165613 21 O px
37 -0.163682 4 C pz 67 0.160483 7 C px
52 -0.149052 6 C px 208 -0.148961 19 N px
41 -0.147513 4 C pz 225 0.146455 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.164023D-01
MO Center= 9.0D-01, -8.9D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322635 9 C py 68 0.246581 7 C py
110 -0.180770 10 H s 102 0.160553 9 C py
53 0.144574 6 C py 83 0.143647 8 C py
72 0.126503 7 C py 111 -0.122672 10 H s
6 0.099787 2 C py 36 0.098036 4 C py
Vector 44 Occ=2.000000D+00 E=-4.037151D-01
MO Center= -1.3D-01, 7.6D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255150 4 C px 5 0.246567 2 C px
20 -0.237147 3 C px 97 0.171014 9 C px
1 0.166112 1 H s 48 -0.166155 5 H s
7 0.162627 2 C pz 37 0.147728 4 C pz
9 0.146725 2 C px 22 -0.146727 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.876981D-01
MO Center= 6.2D-01, 4.8D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314398 7 C pz 99 -0.289700 9 C pz
84 -0.199948 8 C pz 67 -0.194759 7 C px
7 0.192054 2 C pz 97 0.182298 9 C px
52 0.180159 6 C px 103 -0.160279 9 C pz
35 -0.148183 4 C px 37 0.133932 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762771D-01
MO Center= 3.0D-01, -7.8D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.273594 9 C py 21 -0.228030 3 C py
6 -0.210259 2 C py 36 -0.209733 4 C py
110 -0.174666 10 H s 83 -0.151764 8 C py
53 -0.150541 6 C py 102 0.140142 9 C py
25 -0.129160 3 C py 111 -0.127656 10 H s
Vector 47 Occ=2.000000D+00 E=-3.751704D-01
MO Center= 1.0D+00, 1.5D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308412 9 C px 112 -0.197952 11 H s
114 0.196979 12 H s 99 0.191474 9 C pz
113 -0.159882 11 H s 115 0.158998 12 H s
84 0.151870 8 C pz 101 0.149873 9 C px
35 -0.147636 4 C px 67 -0.135709 7 C px
Vector 48 Occ=2.000000D+00 E=-3.070393D-01
MO Center= -1.3D-01, 4.4D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268946 8 C py 53 -0.267127 6 C py
6 0.247327 2 C py 36 -0.244702 4 C py
10 0.168376 2 C py 40 -0.167741 4 C py
87 0.165781 8 C py 57 -0.164422 6 C py
180 -0.153036 17 O pz 224 0.144921 20 O py
Vector 49 Occ=2.000000D+00 E=-3.010182D-01
MO Center= 7.4D-01, -5.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.275297 15 O py 134 0.268512 14 O py
179 0.264582 17 O py 194 -0.264365 18 O py
150 0.198332 15 O pz 193 -0.197167 18 O px
153 -0.193873 15 O py 198 -0.186717 18 O py
138 0.185507 14 O py 183 0.182486 17 O py
Vector 50 Occ=2.000000D+00 E=-2.973134D-01
MO Center= 7.2D-01, -2.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.276510 15 O py 194 0.274615 18 O py
134 0.265172 14 O py 179 -0.259784 17 O py
135 -0.194744 14 O pz 153 -0.191843 15 O py
198 0.190947 18 O py 138 0.185700 14 O py
183 -0.181685 17 O py 178 -0.171621 17 O px
Vector 51 Occ=2.000000D+00 E=-2.950089D-01
MO Center= -1.6D+00, 3.9D-02, 2.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.451025 20 O py 239 -0.451275 21 O py
228 0.313734 20 O py 243 -0.313937 21 O py
83 -0.092280 8 C py 53 0.091312 6 C py
87 -0.072343 8 C py 57 0.071814 6 C py
6 -0.070179 2 C py 36 0.069599 4 C py
Vector 52 Occ=2.000000D+00 E=-2.924380D-01
MO Center= 1.1D-01, -1.1D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.242553 3 C py 68 -0.213381 7 C py
148 -0.193930 15 O px 193 0.158322 18 O px
25 0.150556 3 C py 53 -0.146156 6 C py
72 -0.145296 7 C py 240 -0.142171 21 O pz
83 -0.140777 8 C py 23 -0.136630 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893736D-01
MO Center= -6.8D-02, 1.3D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.262224 14 O px 180 -0.260925 17 O pz
21 0.216473 3 C py 137 0.178489 14 O px
184 -0.176492 17 O pz 68 -0.162568 7 C py
148 0.160863 15 O px 240 0.158248 21 O pz
195 -0.156013 18 O pz 25 0.150781 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790559D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.329134 21 O pz 225 0.286903 20 O pz
23 0.258338 3 C s 244 0.226145 21 O pz
223 -0.224711 20 O px 133 -0.203394 14 O px
229 0.201380 20 O pz 180 0.191780 17 O pz
22 0.169967 3 C pz 238 -0.156659 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773790D-01
MO Center= 6.7D-01, -1.0D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.307963 15 O px 133 0.273128 14 O px
180 0.232187 17 O pz 193 0.229907 18 O px
195 0.228572 18 O pz 152 0.219466 15 O px
137 0.193278 14 O px 82 0.167560 8 C px
199 0.167316 18 O pz 184 0.162671 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639554D-01
MO Center= 6.9D-01, -1.8D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.289652 18 O px 148 0.285266 15 O px
180 0.242426 17 O pz 133 -0.199754 14 O px
197 -0.199039 18 O px 150 0.193165 15 O pz
152 0.192026 15 O px 184 0.162091 17 O pz
195 -0.162396 18 O pz 68 -0.146369 7 C py
Vector 57 Occ=2.000000D+00 E=-2.632869D-01
MO Center= -1.8D+00, 4.8D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.470004 21 O pz 223 0.451392 20 O px
244 0.316158 21 O pz 227 0.308757 20 O px
225 -0.149104 20 O pz 8 -0.128103 2 C s
38 0.127481 4 C s 88 0.120943 8 C pz
41 -0.104408 4 C pz 9 -0.096182 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582575D-01
MO Center= 5.2D-01, 5.2D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301554 17 O pz 133 0.273284 14 O px
193 -0.252557 18 O px 148 -0.211083 15 O px
184 0.204040 17 O pz 137 0.183627 14 O px
150 -0.184017 15 O pz 134 -0.172167 14 O py
197 -0.170683 18 O px 179 0.157219 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507047D-01
MO Center= -5.2D-01, 1.9D-02, 8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.306286 19 N py 68 0.301594 7 C py
72 0.279091 7 C py 224 -0.267672 20 O py
239 -0.267811 21 O py 228 -0.223044 20 O py
243 -0.223131 21 O py 213 0.215045 19 N py
25 0.182818 3 C py 10 -0.163308 2 C py
Vector 60 Occ=0.000000D+00 E=-1.478365D-01
MO Center= 3.3D-01, -2.2D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.248714 4 C py 6 0.247165 2 C py
10 0.247831 2 C py 36 -0.246952 4 C py
119 -0.231279 13 N py 164 0.225173 16 N py
149 0.199900 15 O py 194 -0.197310 18 O py
134 0.188842 14 O py 179 -0.182787 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358150D-01
MO Center= -4.3D-02, -4.4D-03, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.271135 19 N py 119 0.252819 13 N py
164 0.247966 16 N py 224 -0.212525 20 O py
239 -0.212171 21 O py 123 0.209121 13 N py
168 0.207045 16 N py 213 0.202401 19 N py
70 -0.198926 7 C s 149 -0.193932 15 O py
Vector 62 Occ=0.000000D+00 E=-7.477542D-02
MO Center= 2.2D-01, 1.8D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351631 6 C py 87 -0.350294 8 C py
53 0.323570 6 C py 83 -0.323696 8 C py
10 0.297961 2 C py 40 -0.295251 4 C py
6 0.238750 2 C py 36 -0.237676 4 C py
119 0.226306 13 N py 164 -0.220037 16 N py
Vector 63 Occ=0.000000D+00 E=-6.536315D-02
MO Center= -3.7D-01, -3.1D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.370949 3 C py 209 -0.355462 19 N py
21 0.342936 3 C py 72 0.339448 7 C py
68 0.306872 7 C py 213 -0.285670 19 N py
57 -0.219096 6 C py 87 -0.217439 8 C py
53 -0.208294 6 C py 83 -0.206702 8 C py
Vector 64 Occ=0.000000D+00 E= 8.296969D-03
MO Center= -7.4D-02, 3.2D-02, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778864 13 N s 166 0.779049 16 N s
211 0.668715 19 N s 55 -0.596705 6 C s
85 -0.596493 8 C s 2 0.523996 1 H s
49 0.523953 5 H s 100 0.481505 9 C s
23 -0.416862 3 C s 86 -0.334886 8 C px
Vector 65 Occ=0.000000D+00 E= 4.859613D-02
MO Center= -3.9D-02, -5.9D-02, 6.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.511030 10 H s 25 -0.484607 3 C py
10 0.444374 2 C py 40 0.439568 4 C py
87 -0.369301 8 C py 57 -0.362641 6 C py
21 -0.346719 3 C py 6 0.292749 2 C py
36 0.291747 4 C py 72 0.292768 7 C py
Vector 66 Occ=0.000000D+00 E= 6.322915D-02
MO Center= 2.4D-01, 6.6D-02, -3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.827706 16 N s 121 0.814416 13 N s
2 0.739539 1 H s 49 -0.718417 5 H s
115 0.555706 12 H s 113 -0.534898 11 H s
9 -0.372427 2 C px 39 -0.373275 4 C px
101 -0.368049 9 C px 86 -0.331211 8 C px
Vector 67 Occ=0.000000D+00 E= 6.485895D-02
MO Center= -3.0D-02, 8.6D-02, 4.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.128773 9 C s 211 -0.891550 19 N s
49 -0.549804 5 H s 58 0.535400 6 C pz
2 -0.520669 1 H s 113 -0.510826 11 H s
115 -0.488057 12 H s 11 0.478919 2 C pz
86 -0.477948 8 C px 39 -0.409525 4 C px
Vector 68 Occ=0.000000D+00 E= 8.437358D-02
MO Center= 1.3D+00, -1.8D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.870491 9 C s 111 -1.253478 10 H s
113 -0.815304 11 H s 115 -0.817174 12 H s
121 -0.578701 13 N s 166 -0.581067 16 N s
70 -0.479663 7 C s 103 -0.459856 9 C pz
211 0.380062 19 N s 102 -0.274199 9 C py
Vector 69 Occ=0.000000D+00 E= 1.065909D-01
MO Center= 1.2D+00, 3.2D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.201515 11 H s 115 -1.199503 12 H s
101 0.895622 9 C px 55 0.779928 6 C s
85 -0.779516 8 C s 103 0.556909 9 C pz
121 0.538750 13 N s 166 -0.537018 16 N s
11 -0.314848 2 C pz 97 0.287223 9 C px
Vector 70 Occ=0.000000D+00 E= 1.158788D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.306388 1 H s 49 1.304632 5 H s
39 1.068988 4 C px 26 1.036860 3 C pz
211 -0.990208 19 N s 11 -0.903769 2 C pz
73 0.765656 7 C pz 86 0.704593 8 C px
24 -0.639938 3 C px 100 0.625220 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288699D-01
MO Center= 1.3D+00, -2.4D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.324019 10 H s 102 1.175177 9 C py
113 -0.886025 11 H s 115 -0.887592 12 H s
70 0.706228 7 C s 98 0.414605 9 C py
72 -0.379275 7 C py 23 0.317547 3 C s
151 0.283569 15 O s 196 0.283244 18 O s
Vector 72 Occ=0.000000D+00 E= 1.345660D-01
MO Center= -3.6D-01, 6.4D-02, 5.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.208974 1 H s 49 -1.210255 5 H s
8 -1.099040 2 C s 38 1.098743 4 C s
55 -0.774703 6 C s 85 0.772281 8 C s
121 -0.769693 13 N s 166 0.771976 16 N s
39 -0.584252 4 C px 9 -0.434278 2 C px
Vector 73 Occ=0.000000D+00 E= 1.509969D-01
MO Center= 5.5D-01, 4.4D-02, -8.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.891264 7 C s 23 1.507289 3 C s
103 -0.953314 9 C pz 100 -0.855892 9 C s
55 -0.788741 6 C s 85 -0.791780 8 C s
41 -0.614937 4 C pz 101 0.574610 9 C px
9 0.564059 2 C px 111 -0.566043 10 H s
Vector 74 Occ=0.000000D+00 E= 1.800254D-01
MO Center= 3.3D-01, 3.2D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.831982 13 N s 166 -0.830754 16 N s
122 0.725651 13 N px 136 -0.677539 14 O s
181 0.675838 17 O s 24 0.670570 3 C px
169 0.544176 16 N pz 8 -0.540685 2 C s
38 0.543208 4 C s 167 0.514976 16 N px
Vector 75 Occ=0.000000D+00 E= 1.841473D-01
MO Center= -1.5D+00, 5.1D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.158371 19 N s 214 0.990182 19 N pz
70 0.915710 7 C s 226 -0.852148 20 O s
241 -0.852955 21 O s 26 0.789977 3 C pz
212 -0.612503 19 N px 242 -0.614505 21 O px
227 0.532971 20 O px 9 -0.513303 2 C px
Vector 76 Occ=0.000000D+00 E= 1.927496D-01
MO Center= 8.0D-01, -4.1D-03, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.150404 9 C s 122 0.738537 13 N px
8 0.724205 2 C s 38 0.724946 4 C s
121 0.694874 13 N s 166 0.697331 16 N s
58 -0.675574 6 C pz 169 -0.656967 16 N pz
86 0.614410 8 C px 196 -0.612962 18 O s
Vector 77 Occ=0.000000D+00 E= 2.022423D-01
MO Center= -2.0D-01, 8.9D-02, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.152677 2 C pz 55 -1.118207 6 C s
85 1.121782 8 C s 58 -1.103980 6 C pz
86 -1.061044 8 C px 39 0.936617 4 C px
8 -0.695988 2 C s 38 0.693067 4 C s
41 -0.696457 4 C pz 2 -0.675762 1 H s
Vector 78 Occ=0.000000D+00 E= 2.108186D-01
MO Center= 3.4D-01, 9.0D-03, -5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.833185 7 C pz 100 1.669332 9 C s
23 1.646343 3 C s 103 1.252976 9 C pz
71 -1.132287 7 C px 55 -1.037443 6 C s
85 -1.035398 8 C s 86 0.928352 8 C px
9 0.915073 2 C px 41 -0.896901 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.396167D-01
MO Center= 1.8D-01, 2.5D-02, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.171333 6 C s 85 -2.171037 8 C s
71 1.235221 7 C px 41 0.851744 4 C pz
24 0.804371 3 C px 73 0.760894 7 C pz
9 0.655841 2 C px 101 -0.630983 9 C px
11 -0.592777 2 C pz 113 -0.551074 11 H s
Vector 80 Occ=0.000000D+00 E= 2.524513D-01
MO Center= 1.3D-02, 1.2D-02, -2.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.852994 3 C s 55 -1.049812 6 C s
85 -1.048322 8 C s 41 -0.982654 4 C pz
9 0.829648 2 C px 70 -0.750491 7 C s
88 -0.704473 8 C pz 56 0.689273 6 C px
167 0.605284 16 N px 136 0.600726 14 O s
Vector 81 Occ=0.000000D+00 E= 2.638333D-01
MO Center= -2.9D-02, -3.0D-03, 4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.827144 13 N pz 212 -0.797690 19 N px
167 0.691814 16 N px 136 -0.686291 14 O s
181 0.686724 17 O s 151 0.653870 15 O s
196 -0.652899 18 O s 226 0.622312 20 O s
241 -0.622003 21 O s 168 -0.601574 16 N py
Vector 82 Occ=0.000000D+00 E= 3.549083D-01
MO Center= -2.4D-01, 8.9D-02, 3.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.177405 7 C px 41 3.125636 4 C pz
88 -2.861983 8 C pz 26 2.750610 3 C pz
56 -2.756933 6 C px 9 2.438115 2 C px
24 2.293865 3 C px 11 -2.149823 2 C pz
38 2.051103 4 C s 55 -1.259128 6 C s
Vector 83 Occ=0.000000D+00 E= 3.550454D-01
MO Center= 4.1D-01, 4.9D-02, -3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.579405 2 C s 38 3.015443 4 C s
73 2.997895 7 C pz 58 -2.773522 6 C pz
85 -2.695505 8 C s 23 -2.675757 3 C s
24 -2.633963 3 C px 55 -2.565576 6 C s
86 2.471570 8 C px 39 2.371920 4 C px
Vector 84 Occ=0.000000D+00 E= 3.653695D-01
MO Center= 3.1D-01, 6.9D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.509299 7 C s 56 -2.247914 6 C px
73 2.037345 7 C pz 88 1.797101 8 C pz
23 -1.618479 3 C s 86 1.453720 8 C px
71 -1.269709 7 C px 9 -0.964931 2 C px
169 -0.945664 16 N pz 100 0.940882 9 C s
Vector 85 Occ=0.000000D+00 E= 3.709990D-01
MO Center= -5.3D-01, 7.2D-03, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.482009 2 C s 38 -2.483994 4 C s
88 -1.478898 8 C pz 58 1.369934 6 C pz
71 -1.365577 7 C px 24 -1.303429 3 C px
212 1.038681 19 N px 56 -0.947825 6 C px
73 -0.857124 7 C pz 39 -0.832152 4 C px
Vector 86 Occ=0.000000D+00 E= 4.151111D-01
MO Center= 1.3D-02, -1.7D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.413363 7 C py 6 0.407779 2 C py
36 0.407596 4 C py 53 0.391844 6 C py
83 0.392356 8 C py 21 0.358978 3 C py
70 0.319974 7 C s 40 -0.304826 4 C py
87 -0.303810 8 C py 10 -0.300269 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258892D-01
MO Center= 4.1D-02, 2.2D-01, -4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.019802 7 C s 73 0.571222 7 C pz
55 0.539289 6 C s 85 0.538988 8 C s
122 0.530210 13 N px 86 0.508559 8 C px
169 -0.500128 16 N pz 23 0.495422 3 C s
51 -0.491804 6 C s 81 -0.491918 8 C s
Vector 88 Occ=0.000000D+00 E= 4.325873D-01
MO Center= 6.4D-01, -1.3D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.272080 8 C px 55 1.234845 6 C s
58 -1.225736 6 C pz 85 -1.221062 8 C s
122 -1.054033 13 N px 169 -0.895347 16 N pz
167 -0.580901 16 N px 101 -0.457019 9 C px
71 0.423356 7 C px 56 -0.409675 6 C px
Vector 89 Occ=0.000000D+00 E= 4.364581D-01
MO Center= -8.0D-01, -8.9D-03, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784163 3 C pz 214 1.259005 19 N pz
24 -1.104520 3 C px 23 0.893453 3 C s
38 0.866163 4 C s 8 0.860317 2 C s
212 -0.779152 19 N px 85 -0.676165 8 C s
55 -0.659567 6 C s 39 0.632796 4 C px
Vector 90 Occ=0.000000D+00 E= 4.597538D-01
MO Center= 4.9D-01, 1.5D-01, -7.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.853445 9 C py 98 -0.423884 9 C py
21 0.387146 3 C py 68 -0.346380 7 C py
10 -0.314336 2 C py 110 0.310370 10 H s
36 0.304105 4 C py 40 -0.302316 4 C py
6 0.300809 2 C py 25 -0.288598 3 C py
Vector 91 Occ=0.000000D+00 E= 4.733741D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.095532 2 C s 38 1.097267 4 C s
11 -0.982224 2 C pz 55 -0.956735 6 C s
85 -0.959214 8 C s 39 0.834322 4 C px
70 0.822253 7 C s 86 0.796736 8 C px
26 0.759087 3 C pz 58 -0.682061 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.855939D-01
MO Center= -1.1D-01, -1.8D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.590779 2 C py 40 -0.590431 4 C py
6 -0.530135 2 C py 36 0.527158 4 C py
53 0.375859 6 C py 83 -0.373417 8 C py
168 -0.359410 16 N py 123 0.345870 13 N py
88 -0.332113 8 C pz 58 0.306225 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.056351D-01
MO Center= 1.8D-01, -1.1D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.540880 6 C px 88 1.348552 8 C pz
9 -1.019584 2 C px 41 -0.953177 4 C pz
71 0.956231 7 C px 101 -0.842860 9 C px
24 -0.761971 3 C px 86 0.761197 8 C px
8 0.664299 2 C s 38 -0.661403 4 C s
Vector 94 Occ=0.000000D+00 E= 5.313223D-01
MO Center= -7.0D-02, -6.1D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.009597 3 C s 55 0.768935 6 C s
85 0.772755 8 C s 70 -0.738334 7 C s
8 -0.533559 2 C s 38 -0.534135 4 C s
82 -0.492655 8 C px 54 0.450375 6 C pz
22 -0.439242 3 C pz 102 -0.384171 9 C py
Vector 95 Occ=0.000000D+00 E= 5.355584D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.508264 7 C px 88 1.190819 8 C pz
56 1.105729 6 C px 73 0.933754 7 C pz
24 -0.908702 3 C px 101 -0.757102 9 C px
9 -0.585537 2 C px 41 -0.569023 4 C pz
26 -0.561530 3 C pz 85 -0.481994 8 C s
Vector 96 Occ=0.000000D+00 E= 5.385123D-01
MO Center= -1.6D-01, 1.6D-01, 2.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.710347 9 C py 25 0.531844 3 C py
57 -0.487761 6 C py 87 -0.482593 8 C py
21 -0.473290 3 C py 23 0.451948 3 C s
213 0.408973 19 N py 209 -0.392136 19 N py
83 0.353887 8 C py 70 -0.348775 7 C s
Vector 97 Occ=0.000000D+00 E= 5.556779D-01
MO Center= 7.8D-02, -1.8D-03, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.665269 2 C py 55 -0.663043 6 C s
85 0.663428 8 C s 40 -0.653905 4 C py
87 -0.624036 8 C py 57 0.610900 6 C py
71 -0.435513 7 C px 24 -0.400352 3 C px
36 0.399653 4 C py 6 -0.388774 2 C py
Vector 98 Occ=0.000000D+00 E= 5.712297D-01
MO Center= 2.0D-01, 6.6D-02, -3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.941906 16 N py 25 0.930710 3 C py
123 -0.907183 13 N py 10 -0.731747 2 C py
40 -0.720996 4 C py 124 -0.676271 13 N pz
70 0.648131 7 C s 72 0.588297 7 C py
167 0.581662 16 N px 151 -0.562833 15 O s
Vector 99 Occ=0.000000D+00 E= 6.070325D-01
MO Center= 8.1D-01, -4.1D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.607077 7 C px 56 1.705945 6 C px
101 -1.664957 9 C px 73 1.606730 7 C pz
88 1.569586 8 C pz 85 -1.212227 8 C s
55 1.180707 6 C s 103 -1.023757 9 C pz
24 -0.894508 3 C px 9 -0.887086 2 C px
Vector 100 Occ=0.000000D+00 E= 6.082154D-01
MO Center= 1.6D-01, 5.1D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.606070 3 C s 41 -1.218996 4 C pz
70 -1.213739 7 C s 9 1.162356 2 C px
56 1.026637 6 C px 122 -0.929790 13 N px
169 0.923418 16 N pz 88 -0.912805 8 C pz
55 -0.728710 6 C s 214 0.696036 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.270657D-01
MO Center= 5.1D-01, 7.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.003159 13 N px 24 0.939758 3 C px
71 0.862756 7 C px 58 -0.825759 6 C pz
167 -0.809683 16 N px 9 0.762762 2 C px
86 -0.732155 8 C px 169 -0.705417 16 N pz
41 0.660079 4 C pz 55 0.648007 6 C s
Vector 102 Occ=0.000000D+00 E= 6.309249D-01
MO Center= -3.6D-01, 2.1D-01, 6.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.118751 7 C s 88 -1.084202 8 C pz
56 1.059591 6 C px 11 -0.819938 2 C pz
41 -0.743441 4 C pz 102 -0.726024 9 C py
168 0.702550 16 N py 123 0.680447 13 N py
55 -0.676944 6 C s 85 -0.677810 8 C s
Vector 103 Occ=0.000000D+00 E= 6.341011D-01
MO Center= -3.2D-01, -1.7D-01, 5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.862990 7 C s 211 0.761005 19 N s
103 -0.704612 9 C pz 214 0.658284 19 N pz
73 -0.626747 7 C pz 39 0.457275 4 C px
101 0.455785 9 C px 23 -0.445286 3 C s
212 -0.420094 19 N px 11 -0.413511 2 C pz
Vector 104 Occ=0.000000D+00 E= 6.516002D-01
MO Center= 7.3D-01, -4.6D-02, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.573749 7 C pz 103 1.234392 9 C pz
71 -0.979226 7 C px 101 -0.766503 9 C px
55 -0.731592 6 C s 56 -0.731426 6 C px
85 -0.732154 8 C s 88 0.726557 8 C pz
211 0.554686 19 N s 66 0.524394 7 C s
Vector 105 Occ=0.000000D+00 E= 6.859236D-01
MO Center= -3.1D-01, -5.5D-02, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.779307 2 C s 38 -1.785914 4 C s
24 -1.751492 3 C px 212 1.611406 19 N px
58 1.332420 6 C pz 39 -1.320334 4 C px
124 1.283222 13 N pz 168 -1.128495 16 N py
88 -1.108207 8 C pz 26 -1.087424 3 C pz
Vector 106 Occ=0.000000D+00 E= 6.917958D-01
MO Center= -2.1D-01, 2.9D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.728301 7 C s 88 2.525127 8 C pz
56 -2.448491 6 C px 124 -1.616575 13 N pz
8 -1.605212 2 C s 38 -1.600822 4 C s
211 1.430110 19 N s 11 1.293067 2 C pz
167 1.290595 16 N px 41 1.274314 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.994873D-01
MO Center= -5.1D-01, 5.9D-02, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.137016 3 C px 212 -1.710718 19 N px
26 1.321558 3 C pz 9 1.149037 2 C px
214 -1.058653 19 N pz 8 -0.998320 2 C s
38 0.997439 4 C s 41 0.973423 4 C pz
168 -0.923738 16 N py 123 0.909638 13 N py
Vector 108 Occ=0.000000D+00 E= 7.037186D-01
MO Center= -1.7D-01, -5.7D-02, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.359149 3 C py 72 1.301430 7 C py
23 1.292217 3 C s 57 -0.916450 6 C py
40 0.910646 4 C py 10 0.872704 2 C py
87 -0.870512 8 C py 70 -0.720685 7 C s
102 -0.712288 9 C py 9 0.701552 2 C px
Vector 109 Occ=0.000000D+00 E= 7.142776D-01
MO Center= -9.0D-02, -8.1D-02, 1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.805263 7 C py 87 0.800806 8 C py
57 0.794817 6 C py 213 0.753014 19 N py
102 0.721545 9 C py 25 -0.667257 3 C py
111 0.579041 10 H s 123 -0.514845 13 N py
168 -0.488389 16 N py 55 0.438223 6 C s
Vector 110 Occ=0.000000D+00 E= 7.187939D-01
MO Center= 1.5D-01, 1.5D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.679975 8 C pz 24 1.590162 3 C px
56 -1.431309 6 C px 41 1.124396 4 C pz
55 0.967588 6 C s 124 0.947576 13 N pz
11 -0.932048 2 C pz 26 0.923396 3 C pz
85 -0.872715 8 C s 58 0.857470 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.196018D-01
MO Center= -6.7D-01, 1.9D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.565875 3 C s 39 -2.764725 4 C px
11 2.212645 2 C pz 86 -2.015215 8 C px
70 -1.896305 7 C s 73 -1.870106 7 C pz
9 1.809715 2 C px 85 1.787410 8 C s
55 1.727217 6 C s 26 -1.623886 3 C pz
Vector 112 Occ=0.000000D+00 E= 7.332072D-01
MO Center= 4.7D-01, 7.7D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.266666 6 C s 85 -2.257539 8 C s
71 1.753561 7 C px 8 -1.554793 2 C s
38 1.549520 4 C s 88 1.340616 8 C pz
24 1.150554 3 C px 73 1.081479 7 C pz
124 -1.053033 13 N pz 58 -1.015851 6 C pz
Vector 113 Occ=0.000000D+00 E= 7.584102D-01
MO Center= 9.3D-01, -5.0D-01, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.619354 6 C s 85 1.426309 8 C s
11 1.293367 2 C pz 26 -1.046359 3 C pz
39 -1.019002 4 C px 211 0.913956 19 N s
70 -0.852447 7 C s 102 -0.838600 9 C py
2 -0.813481 1 H s 124 0.810672 13 N pz
Vector 114 Occ=0.000000D+00 E= 7.591794D-01
MO Center= -5.7D-01, 1.0D-01, 8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.753289 8 C s 9 1.712997 2 C px
55 1.577346 6 C s 39 1.334016 4 C px
212 1.313009 19 N px 121 1.289021 13 N s
41 1.235585 4 C pz 166 -1.229758 16 N s
49 1.215810 5 H s 2 -1.130431 1 H s
Vector 115 Occ=0.000000D+00 E= 7.854893D-01
MO Center= 7.4D-02, 1.6D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.240391 2 C pz 55 2.185576 6 C s
85 2.191217 8 C s 39 -2.144934 4 C px
26 -1.791623 3 C pz 211 1.420528 19 N s
2 -1.251622 1 H s 49 -1.252867 5 H s
86 -1.198224 8 C px 58 1.182539 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.976549D-01
MO Center= 6.0D-01, -1.2D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.785038 3 C px 166 0.675433 16 N s
121 -0.671982 13 N s 55 0.665212 6 C s
85 -0.658123 8 C s 11 -0.574790 2 C pz
183 0.565321 17 O py 153 0.550190 15 O py
198 -0.550183 18 O py 138 -0.531029 14 O py
Vector 117 Occ=0.000000D+00 E= 8.106679D-01
MO Center= 2.9D-01, -1.1D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.758929 3 C s 39 -1.661160 4 C px
86 -1.660246 8 C px 73 -1.609420 7 C pz
11 1.311534 2 C pz 58 1.264246 6 C pz
56 1.251512 6 C px 70 -1.249756 7 C s
26 -1.156024 3 C pz 9 1.074288 2 C px
Vector 118 Occ=0.000000D+00 E= 8.224414D-01
MO Center= 1.1D-01, 2.1D-02, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.841046 3 C s 70 -1.807034 7 C s
56 1.202800 6 C px 88 -1.181254 8 C pz
9 0.992062 2 C px 111 0.906144 10 H s
41 -0.893077 4 C pz 73 -0.667711 7 C pz
211 0.628432 19 N s 242 -0.554606 21 O px
Vector 119 Occ=0.000000D+00 E= 8.446022D-01
MO Center= 6.1D-01, 1.2D-01, -9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.102102 3 C px 55 1.897611 6 C s
85 -1.894026 8 C s 41 1.706414 4 C pz
9 1.614543 2 C px 8 -1.315990 2 C s
26 1.300791 3 C pz 38 1.306201 4 C s
124 -1.016938 13 N pz 167 -0.941348 16 N px
Vector 120 Occ=0.000000D+00 E= 8.569737D-01
MO Center= 1.8D-01, -7.3D-02, -2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.708559 7 C s 100 -1.544761 9 C s
23 -1.232573 3 C s 88 0.955246 8 C pz
38 -0.873963 4 C s 8 -0.866023 2 C s
58 0.828491 6 C pz 56 -0.671450 6 C px
41 0.652075 4 C pz 66 -0.637885 7 C s
Vector 121 Occ=0.000000D+00 E= 8.639580D-01
MO Center= -1.2D+00, 5.0D-02, 1.9D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.695275 20 O py 243 -0.694770 21 O py
224 -0.569216 20 O py 239 0.568926 21 O py
88 -0.392644 8 C pz 123 0.371889 13 N py
168 -0.370904 16 N py 85 -0.362478 8 C s
55 0.356292 6 C s 56 -0.344709 6 C px
Vector 122 Occ=0.000000D+00 E= 8.762778D-01
MO Center= 4.8D-01, -1.4D-01, -9.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.104519 7 C s 100 -1.074247 9 C s
23 1.064541 3 C s 124 -1.057944 13 N pz
168 -0.940583 16 N py 181 0.916867 17 O s
136 0.887269 14 O s 167 0.889407 16 N px
123 -0.876322 13 N py 88 0.834333 8 C pz
Vector 123 Occ=0.000000D+00 E= 8.778723D-01
MO Center= 3.5D-01, 7.1D-02, -4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.366933 4 C s 8 1.332405 2 C s
56 -0.816154 6 C px 88 -0.709337 8 C pz
4 -0.643026 2 C s 34 0.632732 4 C s
71 -0.595929 7 C px 121 -0.529811 13 N s
166 0.528043 16 N s 113 0.515006 11 H s
Vector 124 Occ=0.000000D+00 E= 8.874829D-01
MO Center= 1.7D-01, -1.1D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.244249 8 C pz 56 1.803317 6 C px
71 1.695159 7 C px 58 -1.347945 6 C pz
8 -1.213456 2 C s 38 1.204028 4 C s
11 1.106638 2 C pz 73 1.041731 7 C pz
124 -0.986535 13 N pz 168 0.964415 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920430D-01
MO Center= 8.3D-01, -7.8D-02, -1.4D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.244056 3 C s 100 1.087114 9 C s
9 0.923987 2 C px 70 0.917664 7 C s
41 -0.814897 4 C pz 113 -0.817282 11 H s
115 -0.814822 12 H s 181 0.648872 17 O s
136 0.641192 14 O s 103 -0.629490 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.117048D-01
MO Center= -8.7D-01, 1.8D-01, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.658360 19 N s 23 1.396399 3 C s
41 -0.988567 4 C pz 85 -0.974871 8 C s
55 -0.925928 6 C s 241 -0.857497 21 O s
226 -0.837347 20 O s 9 0.761969 2 C px
73 0.728246 7 C pz 227 0.623948 20 O px
Vector 127 Occ=0.000000D+00 E= 9.128213D-01
MO Center= -1.4D-01, 1.3D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.986177 7 C px 88 2.725793 8 C pz
56 2.106665 6 C px 58 -1.856298 6 C pz
73 1.827207 7 C pz 11 1.622751 2 C pz
41 -1.576945 4 C pz 24 -1.188263 3 C px
55 1.096961 6 C s 85 -1.052711 8 C s
Vector 128 Occ=0.000000D+00 E= 9.214638D-01
MO Center= -1.6D+00, -1.9D-02, 2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.144873 19 N py 243 -0.933467 21 O py
228 -0.916563 20 O py 85 0.735075 8 C s
55 0.729416 6 C s 11 0.626665 2 C pz
239 0.532586 21 O py 224 0.527074 20 O py
39 -0.498804 4 C px 25 -0.480854 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601213D-01
MO Center= 3.4D-01, 2.7D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.357191 9 C s 11 -1.013345 2 C pz
39 0.958490 4 C px 214 0.782662 19 N pz
124 0.742895 13 N pz 121 -0.734061 13 N s
166 -0.737236 16 N s 55 -0.720888 6 C s
85 -0.721418 8 C s 151 0.688699 15 O s
Vector 130 Occ=0.000000D+00 E= 9.802073D-01
MO Center= -4.7D-01, 1.6D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.923002 7 C s 86 1.581851 8 C px
39 1.539216 4 C px 26 1.411729 3 C pz
73 1.387207 7 C pz 100 -1.317329 9 C s
11 -1.277826 2 C pz 55 -1.212332 6 C s
85 -1.211757 8 C s 58 -1.205282 6 C pz
Vector 131 Occ=0.000000D+00 E= 9.918325D-01
MO Center= 3.6D-01, 1.9D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.149461 9 C s 122 0.981819 13 N px
169 -0.778897 16 N pz 96 -0.772611 9 C s
226 0.751757 20 O s 241 0.748603 21 O s
214 -0.734430 19 N pz 11 0.704042 2 C pz
113 -0.682213 11 H s 115 -0.681736 12 H s
Vector 132 Occ=0.000000D+00 E= 9.962537D-01
MO Center= 3.8D-01, -2.0D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.568983 6 C s 85 -2.578117 8 C s
71 1.875017 7 C px 73 1.166685 7 C pz
88 0.900096 8 C pz 58 -0.816196 6 C pz
8 0.690891 2 C s 38 -0.687223 4 C s
51 -0.597384 6 C s 81 0.596403 8 C s
Vector 133 Occ=0.000000D+00 E= 1.000959D+00
MO Center= -1.5D-01, 3.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.854771 6 C s 85 -1.847352 8 C s
11 -1.516223 2 C pz 8 -1.322005 2 C s
38 1.319929 4 C s 24 1.263994 3 C px
39 -1.184658 4 C px 2 1.140823 1 H s
49 -1.146478 5 H s 41 1.049189 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.019550D+00
MO Center= 3.9D-01, -7.0D-02, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.306140 8 C pz 56 1.942953 6 C px
71 1.318964 7 C px 121 1.318323 13 N s
166 -1.305218 16 N s 58 -1.279357 6 C pz
8 -1.145184 2 C s 38 1.144960 4 C s
151 -1.039983 15 O s 196 1.042360 18 O s
Vector 135 Occ=0.000000D+00 E= 1.028090D+00
MO Center= 6.7D-01, -2.7D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.231939 7 C s 88 0.991200 8 C pz
23 0.869507 3 C s 39 -0.829352 4 C px
124 -0.807206 13 N pz 58 0.795523 6 C pz
8 -0.769234 2 C s 38 -0.768574 4 C s
166 -0.740442 16 N s 169 -0.742197 16 N pz
Vector 136 Occ=0.000000D+00 E= 1.036641D+00
MO Center= 5.2D-01, -3.4D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.706710 9 C s 73 2.328109 7 C pz
23 -2.198449 3 C s 56 -1.702781 6 C px
86 1.616137 8 C px 71 -1.495456 7 C px
88 1.122209 8 C pz 9 -1.109277 2 C px
39 1.000747 4 C px 70 0.980492 7 C s
Vector 137 Occ=0.000000D+00 E= 1.044464D+00
MO Center= 8.5D-02, 7.2D-02, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.617446 8 C pz 71 2.593061 7 C px
56 2.175100 6 C px 8 -2.001812 2 C s
38 1.995155 4 C s 73 1.629535 7 C pz
58 -1.425380 6 C pz 169 1.011747 16 N pz
122 0.948652 13 N px 121 -0.813342 13 N s
Vector 138 Occ=0.000000D+00 E= 1.062977D+00
MO Center= 4.6D-01, -2.2D-01, -7.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.410046 2 C s 38 -1.412132 4 C s
166 -1.377960 16 N s 121 1.370380 13 N s
167 1.081219 16 N px 181 1.003304 17 O s
136 -0.995942 14 O s 55 0.978331 6 C s
71 0.982623 7 C px 85 -0.981375 8 C s
Vector 139 Occ=0.000000D+00 E= 1.089026D+00
MO Center= 4.0D-01, -6.3D-02, -7.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.405252 7 C s 38 -3.308654 4 C s
8 -3.233669 2 C s 88 2.943849 8 C pz
56 -2.537628 6 C px 23 1.786803 3 C s
58 1.574528 6 C pz 196 -1.261612 18 O s
151 -1.186859 15 O s 100 -1.168008 9 C s
Vector 140 Occ=0.000000D+00 E= 1.090569D+00
MO Center= -5.4D-02, -6.0D-02, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.202521 13 N s 166 -1.119729 16 N s
86 -0.881446 8 C px 8 -0.834322 2 C s
58 -0.831892 6 C pz 151 -0.774682 15 O s
196 0.650002 18 O s 136 -0.644166 14 O s
181 0.642317 17 O s 41 0.630236 4 C pz
Vector 141 Occ=0.000000D+00 E= 1.099786D+00
MO Center= -2.8D-02, 8.7D-02, 4.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.466281 13 N s 166 -2.460807 16 N s
86 2.339929 8 C px 58 -1.912942 6 C pz
122 1.800509 13 N px 169 -1.481513 16 N pz
56 -1.386746 6 C px 214 1.302982 19 N pz
55 1.289415 6 C s 85 1.289032 8 C s
Vector 142 Occ=0.000000D+00 E= 1.155916D+00
MO Center= -4.7D-01, 1.0D-01, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.211671 8 C pz 56 -5.030099 6 C px
41 4.772560 4 C pz 24 4.311049 3 C px
9 4.029119 2 C px 71 -3.659251 7 C px
26 2.650529 3 C pz 11 -2.531280 2 C pz
73 -2.288638 7 C pz 58 1.671339 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.162748D+00
MO Center= -2.2D-01, -7.2D-02, 3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.574622 3 C s 85 -2.014096 8 C s
55 -1.948786 6 C s 121 1.738577 13 N s
214 1.725170 19 N pz 166 1.660706 16 N s
9 1.512736 2 C px 88 -1.369205 8 C pz
73 1.330552 7 C pz 211 -1.312427 19 N s
Vector 144 Occ=0.000000D+00 E= 1.176906D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.059741 7 C px 88 2.998715 8 C pz
58 -2.791161 6 C pz 55 2.673932 6 C s
85 -2.659341 8 C s 166 -2.655045 16 N s
121 2.634896 13 N s 56 1.940658 6 C px
73 1.882033 7 C pz 9 -1.838640 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184272D+00
MO Center= -1.1D+00, 1.2D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.270281 3 C s 55 -0.862029 6 C s
85 -0.825255 8 C s 219 -0.742936 19 N dyz
211 -0.734349 19 N s 70 0.703124 7 C s
214 0.674222 19 N pz 73 0.657423 7 C pz
9 0.646409 2 C px 31 0.636865 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.219397D+00
MO Center= 1.6D-01, 6.7D-02, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.599077 3 C s 121 -2.226440 13 N s
166 -2.220048 16 N s 38 -1.842208 4 C s
136 1.848762 14 O s 181 1.848119 17 O s
8 -1.831943 2 C s 70 1.827558 7 C s
73 1.727493 7 C pz 151 1.542418 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248997D+00
MO Center= -4.4D-01, 4.1D-02, 7.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.722960 3 C px 8 4.298633 2 C s
38 -4.297489 4 C s 26 -2.917134 3 C pz
41 -1.768396 4 C pz 9 -1.683539 2 C px
212 1.543426 19 N px 214 0.959174 19 N pz
85 -0.877707 8 C s 55 0.871170 6 C s
Vector 148 Occ=0.000000D+00 E= 1.276427D+00
MO Center= 6.4D-02, -1.1D-02, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.683859 6 C s 85 -2.681736 8 C s
39 -2.428870 4 C px 86 2.159694 8 C px
56 2.078119 6 C px 166 2.052244 16 N s
121 -2.035486 13 N s 11 -1.937368 2 C pz
8 1.789029 2 C s 38 -1.776069 4 C s
Vector 149 Occ=0.000000D+00 E= 1.287361D+00
MO Center= -1.2D+00, 9.0D-03, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.112727 2 C s 38 -1.110996 4 C s
86 0.978468 8 C px 24 -0.787265 3 C px
58 0.772392 6 C pz 216 -0.774225 19 N dxy
121 -0.728465 13 N s 166 0.730552 16 N s
56 0.660835 6 C px 39 -0.621521 4 C px
Vector 150 Occ=0.000000D+00 E= 1.296798D+00
MO Center= 2.2D-01, 2.2D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.206645 9 C s 211 -2.330701 19 N s
23 2.102231 3 C s 73 2.100646 7 C pz
26 1.743586 3 C pz 71 -1.296918 7 C px
151 1.261622 15 O s 196 1.253792 18 O s
214 1.105850 19 N pz 24 -1.080046 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319858D+00
MO Center= 2.6D-01, 5.2D-02, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.730220 19 N s 26 -2.194050 3 C pz
24 1.344240 3 C px 39 -1.302156 4 C px
11 1.110835 2 C pz 88 -0.723925 8 C pz
9 0.691230 2 C px 56 0.633783 6 C px
226 -0.552607 20 O s 241 -0.551091 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332160D+00
MO Center= 1.1D-01, 8.3D-02, -6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.804464 4 C s 8 2.727537 2 C s
55 1.582894 6 C s 166 -1.533817 16 N s
24 -1.522587 3 C px 88 -1.527647 8 C pz
56 -1.222236 6 C px 26 -1.168469 3 C pz
151 -0.952675 15 O s 85 -0.903809 8 C s
Vector 153 Occ=0.000000D+00 E= 1.332508D+00
MO Center= 8.1D-01, -7.6D-02, -9.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.249175 7 C s 85 -1.792197 8 C s
121 1.741785 13 N s 181 -1.425359 17 O s
136 -1.330267 14 O s 55 -1.247010 6 C s
166 1.195703 16 N s 100 1.123933 9 C s
56 -1.021065 6 C px 58 0.918032 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341859D+00
MO Center= -6.6D-01, 6.6D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.034578 4 C s 8 1.027611 2 C s
58 0.720501 6 C pz 86 0.594476 8 C px
43 0.581134 4 C dxy 28 -0.577322 3 C dxy
13 0.559853 2 C dxy 24 -0.508979 3 C px
88 -0.418909 8 C pz 216 0.408072 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.379761D+00
MO Center= -1.6D-01, 5.9D-02, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.269051 7 C s 26 -4.052158 3 C pz
211 3.687339 19 N s 56 -2.917651 6 C px
24 2.514267 3 C px 73 2.437735 7 C pz
88 2.238669 8 C pz 86 2.094385 8 C px
8 -2.078317 2 C s 38 -2.072074 4 C s
Vector 156 Occ=0.000000D+00 E= 1.390625D+00
MO Center= 1.4D-01, -1.6D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.766137 2 C s 38 -3.765625 4 C s
24 -3.026126 3 C px 136 1.977902 14 O s
181 -1.974547 17 O s 26 -1.877444 3 C pz
9 -1.816225 2 C px 121 -1.696770 13 N s
166 1.687003 16 N s 41 -1.482406 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.435084D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.766124 8 C px 58 3.236407 6 C pz
151 -2.470875 15 O s 196 2.471509 18 O s
8 2.167276 2 C s 38 -2.168408 4 C s
122 2.045404 13 N px 56 2.004003 6 C px
169 1.890024 16 N pz 39 -1.835778 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454839D+00
MO Center= -6.4D-01, -9.4D-03, 1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.254132 3 C s 211 -3.195083 19 N s
226 2.876519 20 O s 241 2.870729 21 O s
100 -2.381768 9 C s 9 1.782738 2 C px
41 -1.691624 4 C pz 8 -1.537932 2 C s
38 -1.525617 4 C s 73 -1.473436 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.492526D+00
MO Center= 2.8D-01, 1.6D-02, -4.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.245248 8 C pz 124 -2.834393 13 N pz
136 2.778766 14 O s 181 -2.755117 17 O s
58 -2.590905 6 C pz 8 -2.562579 2 C s
38 2.555967 4 C s 167 -2.432592 16 N px
56 2.305075 6 C px 151 -2.299255 15 O s
Vector 160 Occ=0.000000D+00 E= 1.504073D+00
MO Center= 5.9D-01, 2.0D-02, -9.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.299368 9 C s 73 3.134593 7 C pz
70 -3.027112 7 C s 181 -2.744649 17 O s
136 -2.727105 14 O s 58 -2.534082 6 C pz
71 -1.940848 7 C px 86 1.937237 8 C px
167 -1.868395 16 N px 88 -1.734412 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.542077D+00
MO Center= 5.8D-01, -9.9D-02, -9.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.788224 7 C s 56 -3.433221 6 C px
88 2.918622 8 C pz 73 2.358016 7 C pz
151 -2.323026 15 O s 196 -2.314487 18 O s
55 -2.105870 6 C s 85 -2.105051 8 C s
124 -1.929375 13 N pz 86 1.848153 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565222D+00
MO Center= -1.6D-01, -7.2D-02, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.486471 3 C s 100 2.050001 9 C s
211 -1.916478 19 N s 8 -1.460288 2 C s
38 -1.455871 4 C s 73 1.323203 7 C pz
226 1.300690 20 O s 241 1.297520 21 O s
26 -0.823867 3 C pz 71 -0.800798 7 C px
Vector 163 Occ=0.000000D+00 E= 1.596646D+00
MO Center= -1.1D+00, 5.6D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.961381 3 C px 212 -5.148521 19 N px
8 -5.037897 2 C s 38 5.011764 4 C s
226 4.683104 20 O s 241 -4.687250 21 O s
26 3.681021 3 C pz 214 -3.183131 19 N pz
9 2.262242 2 C px 41 2.154758 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603437D+00
MO Center= -1.2D+00, 5.8D-02, 1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.980253 4 C s 8 0.917098 2 C s
249 -0.802304 21 O dyz 231 0.690069 20 O dxy
25 -0.658832 3 C py 88 -0.651337 8 C pz
23 -0.628715 3 C s 181 -0.612368 17 O s
136 -0.604198 14 O s 196 0.547800 18 O s
Vector 165 Occ=0.000000D+00 E= 1.613327D+00
MO Center= 1.0D-01, 5.9D-02, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.466363 2 C s 38 4.454452 4 C s
55 -3.871204 6 C s 85 -3.862765 8 C s
23 -3.557522 3 C s 58 -2.735245 6 C pz
11 -2.496816 2 C pz 39 2.495128 4 C px
86 2.194763 8 C px 151 1.940276 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619587D+00
MO Center= 6.4D-02, -1.3D-02, -9.3D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.099443 3 C px 38 1.073342 4 C s
8 -0.945441 2 C s 26 0.717289 3 C pz
212 -0.574507 19 N px 71 0.503108 7 C px
58 -0.376534 6 C pz 226 0.373042 20 O s
85 -0.368790 8 C s 44 -0.366400 4 C dxz
Vector 167 Occ=0.000000D+00 E= 1.625040D+00
MO Center= 5.8D-02, 3.7D-02, -9.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.153616 6 C s 85 2.150233 8 C s
211 1.881909 19 N s 73 -1.682033 7 C pz
8 -1.552977 2 C s 23 1.545224 3 C s
38 -1.550266 4 C s 100 -1.396887 9 C s
70 -1.314387 7 C s 86 -1.281850 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649141D+00
MO Center= -3.8D-01, -2.1D-02, 6.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.222289 3 C px 38 1.467893 4 C s
8 -1.452778 2 C s 26 1.374849 3 C pz
41 1.061065 4 C pz 121 -0.858295 13 N s
166 0.849940 16 N s 11 -0.823844 2 C pz
212 -0.825372 19 N px 9 0.777500 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661984D+00
MO Center= 2.8D-01, 3.5D-02, -3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.958598 6 C px 71 1.924518 7 C px
88 1.461157 8 C pz 181 -1.194441 17 O s
169 1.167375 16 N pz 55 1.105838 6 C s
166 1.104634 16 N s 196 1.073124 18 O s
136 0.960197 14 O s 168 0.832912 16 N py
Vector 170 Occ=0.000000D+00 E= 1.662349D+00
MO Center= 3.5D-01, -5.5D-02, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.726491 7 C pz 100 4.089070 9 C s
85 -2.815252 8 C s 86 2.802218 8 C px
55 -2.602683 6 C s 71 -2.603415 7 C px
58 -2.179124 6 C pz 70 1.630668 7 C s
56 -1.313287 6 C px 38 1.298621 4 C s
Vector 171 Occ=0.000000D+00 E= 1.689460D+00
MO Center= 2.9D-01, 2.7D-01, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.371767 6 C s 85 4.368703 8 C s
8 -3.957168 2 C s 38 -3.954495 4 C s
70 -3.692791 7 C s 23 3.291551 3 C s
39 -2.588519 4 C px 73 -2.510678 7 C pz
11 2.430506 2 C pz 86 -2.311309 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705873D+00
MO Center= -1.8D+00, 4.5D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194279 21 O dyz 231 1.144498 20 O dxy
234 -0.375772 20 O dyz 88 0.312071 8 C pz
56 0.310448 6 C px 38 0.211818 4 C s
8 -0.207716 2 C s 121 -0.194068 13 N s
166 0.193048 16 N s 71 0.178318 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723188D+00
MO Center= 5.6D-01, -1.0D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.341295 3 C px 41 1.097316 4 C pz
9 0.899559 2 C px 212 -0.892645 19 N px
241 -0.835707 21 O s 226 0.817154 20 O s
26 0.811281 3 C pz 88 -0.731754 8 C pz
11 -0.607647 2 C pz 58 0.597599 6 C pz
Vector 174 Occ=0.000000D+00 E= 1.724413D+00
MO Center= 5.6D-01, -1.7D-01, -9.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.275314 7 C s 56 -1.937666 6 C px
88 1.652188 8 C pz 73 1.563289 7 C pz
211 1.492153 19 N s 55 -1.272827 6 C s
85 -1.267056 8 C s 86 1.072930 8 C px
71 -0.937637 7 C px 23 -0.824270 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738097D+00
MO Center= 3.6D-01, 4.1D-02, -5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.453396 7 C px 241 1.164150 21 O s
212 1.157508 19 N px 226 -1.158454 20 O s
24 -0.983917 3 C px 136 0.937332 14 O s
181 -0.936415 17 O s 58 -0.926487 6 C pz
151 -0.921247 15 O s 196 0.922757 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769613D+00
MO Center= -5.2D-01, 1.1D-01, 7.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.892233 4 C s 8 2.766271 2 C s
24 -1.913372 3 C px 58 1.443622 6 C pz
86 1.443746 8 C px 26 -1.269609 3 C pz
39 -1.093166 4 C px 55 1.089245 6 C s
85 -1.039822 8 C s 9 -0.958114 2 C px
Vector 177 Occ=0.000000D+00 E= 1.770832D+00
MO Center= 7.3D-01, -2.6D-01, -1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.823834 9 C s 23 2.382768 3 C s
70 -2.153872 7 C s 8 -1.972694 2 C s
38 -1.700438 4 C s 26 -1.592326 3 C pz
39 -1.496284 4 C px 73 1.419264 7 C pz
11 1.277561 2 C pz 24 1.124066 3 C px
Vector 178 Occ=0.000000D+00 E= 1.800207D+00
MO Center= -2.0D-02, 3.8D-02, 5.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.780256 2 C s 38 7.796593 4 C s
55 -7.516472 6 C s 85 -7.520708 8 C s
23 -6.963006 3 C s 26 5.569678 3 C pz
39 5.403047 4 C px 73 5.199093 7 C pz
11 -4.925605 2 C pz 70 4.468195 7 C s
Vector 179 Occ=0.000000D+00 E= 1.805632D+00
MO Center= 1.5D-01, 5.3D-02, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.467408 7 C px 55 1.161880 6 C s
121 0.954809 13 N s 86 -0.916799 8 C px
166 -0.897693 16 N s 85 -0.863934 8 C s
58 -0.850946 6 C pz 73 0.745327 7 C pz
8 -0.620119 2 C s 241 -0.597398 21 O s
Vector 180 Occ=0.000000D+00 E= 1.808842D+00
MO Center= -7.8D-01, -3.5D-02, 1.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.562040 4 C s 8 3.538376 2 C s
23 -3.257381 3 C s 85 -3.270659 8 C s
55 -3.207457 6 C s 70 2.687939 7 C s
39 2.356435 4 C px 73 2.238019 7 C pz
86 2.220534 8 C px 58 -2.155823 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.836531D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.521883 7 C px 58 3.492574 6 C pz
88 -3.247883 8 C pz 86 2.320303 8 C px
121 -2.241039 13 N s 166 2.223529 16 N s
73 -2.150206 7 C pz 8 2.075715 2 C s
38 -2.049950 4 C s 56 -1.889296 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839059D+00
MO Center= -1.2D+00, 4.8D-02, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.007908 19 N s 23 2.845536 3 C s
85 2.499091 8 C s 55 2.478117 6 C s
73 -2.409415 7 C pz 38 -2.110876 4 C s
70 -2.088589 7 C s 8 -2.070609 2 C s
86 -2.014655 8 C px 58 1.918527 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842600D+00
MO Center= -1.7D-01, 1.2D-02, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.723838 7 C s 8 2.554924 2 C s
38 2.562777 4 C s 23 -2.413489 3 C s
55 -2.398588 6 C s 85 -2.408332 8 C s
39 1.822120 4 C px 86 1.818754 8 C px
73 1.765056 7 C pz 58 -1.688140 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853874D+00
MO Center= 4.8D-01, 5.8D-02, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.039384 7 C pz 86 2.689185 8 C px
70 2.630063 7 C s 121 -2.595619 13 N s
166 -2.585494 16 N s 100 2.111098 9 C s
58 -2.023655 6 C pz 56 -1.977974 6 C px
71 -1.864409 7 C px 55 -1.685665 6 C s
Vector 185 Occ=0.000000D+00 E= 1.855922D+00
MO Center= 5.4D-01, 5.2D-02, -9.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.194577 6 C px 166 2.151637 16 N s
121 -2.134071 13 N s 88 1.822261 8 C pz
71 1.667433 7 C px 86 1.222149 8 C px
9 -1.079058 2 C px 73 1.018335 7 C pz
41 -0.905175 4 C pz 181 -0.855460 17 O s
Vector 186 Occ=0.000000D+00 E= 1.900200D+00
MO Center= -1.2D-01, 3.9D-02, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.430621 6 C px 88 1.374314 8 C pz
71 1.179906 7 C px 9 -0.944171 2 C px
41 -0.762066 4 C pz 73 0.740694 7 C pz
169 0.705567 16 N pz 122 0.619598 13 N px
86 0.543408 8 C px 39 -0.538000 4 C px
Vector 187 Occ=0.000000D+00 E= 1.903616D+00
MO Center= 4.2D-01, -1.2D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.056023 7 C s 56 -1.352341 6 C px
211 1.257696 19 N s 88 1.035671 8 C pz
26 -0.955321 3 C pz 86 0.867269 8 C px
41 0.707976 4 C pz 122 0.656354 13 N px
169 -0.642662 16 N pz 24 0.607574 3 C px
Vector 188 Occ=0.000000D+00 E= 1.947206D+00
MO Center= 2.4D-01, 1.6D-01, -3.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.971373 7 C s 73 3.859223 7 C pz
56 -3.429745 6 C px 86 3.218684 8 C px
100 2.566040 9 C s 71 -2.396618 7 C px
88 2.244049 8 C pz 169 -2.214753 16 N pz
23 -2.140236 3 C s 58 -1.873767 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960097D+00
MO Center= 6.2D-01, -1.4D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.178347 16 N px 8 2.113720 2 C s
38 -2.111842 4 C s 136 -1.957858 14 O s
181 1.953872 17 O s 124 1.921858 13 N pz
58 1.645789 6 C pz 86 1.438659 8 C px
24 -1.263165 3 C px 122 1.205777 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969071D+00
MO Center= -5.1D-01, -3.9D-03, 8.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.374763 7 C s 23 -1.818424 3 C s
214 -1.588573 19 N pz 88 1.478442 8 C pz
167 1.321815 16 N px 56 -1.134833 6 C px
124 -1.130963 13 N pz 136 1.111045 14 O s
181 1.101065 17 O s 8 -1.055219 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985143D+00
MO Center= 3.3D-02, 3.5D-02, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.833727 15 O s 169 -1.838101 16 N pz
196 -1.829527 18 O s 212 -1.835655 19 N px
226 1.516287 20 O s 241 -1.512375 21 O s
122 -1.398897 13 N px 124 1.226439 13 N pz
55 1.208398 6 C s 85 -1.205933 8 C s
Vector 192 Occ=0.000000D+00 E= 1.994166D+00
MO Center= 2.3D-01, -5.1D-02, -3.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -2.558298 13 N pz 23 2.479649 3 C s
136 2.285777 14 O s 181 2.288116 17 O s
167 2.269881 16 N px 151 -1.779321 15 O s
196 -1.776313 18 O s 8 -1.677390 2 C s
38 -1.683755 4 C s 168 -1.664283 16 N py
Vector 193 Occ=0.000000D+00 E= 2.023081D+00
MO Center= 2.3D-01, 2.1D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.817089 8 C dxy 63 0.781449 6 C dyz
55 0.744922 6 C s 85 -0.745608 8 C s
212 0.725007 19 N px 226 -0.588659 20 O s
241 0.590450 21 O s 16 -0.568993 2 C dyz
43 -0.559270 4 C dxy 8 0.551624 2 C s
Vector 194 Occ=0.000000D+00 E= 2.035342D+00
MO Center= -9.0D-01, 3.4D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.762432 19 N px 24 4.667512 3 C px
8 -3.757806 2 C s 38 3.745556 4 C s
226 3.648220 20 O s 241 -3.650581 21 O s
214 -2.940843 19 N pz 26 2.893273 3 C pz
9 2.258063 2 C px 41 1.953514 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051998D+00
MO Center= -1.2D-02, -1.8D-02, 8.6D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.513146 4 C s 8 2.468123 2 C s
58 -2.442033 6 C pz 55 -2.321049 6 C s
85 -2.306254 8 C s 73 2.129880 7 C pz
86 2.098710 8 C px 100 2.069706 9 C s
23 -1.777958 3 C s 71 -1.315422 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065203D+00
MO Center= -6.1D-01, 1.8D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878588 3 C dyz 246 0.700872 21 O dxy
26 0.670663 3 C pz 234 -0.606125 20 O dyz
13 -0.571697 2 C dxy 73 0.568284 7 C pz
100 0.522404 9 C s 214 0.519548 19 N pz
28 -0.509984 3 C dxy 213 -0.467619 19 N py
Vector 197 Occ=0.000000D+00 E= 2.084492D+00
MO Center= 2.8D-01, -6.6D-03, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.706133 2 C s 38 -2.691208 4 C s
212 2.055221 19 N px 24 -1.963050 3 C px
71 -1.821495 7 C px 56 -1.726150 6 C px
88 -1.697536 8 C pz 226 -1.455262 20 O s
241 1.457204 21 O s 214 1.268717 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.106721D+00
MO Center= 3.0D-01, -1.9D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.499982 7 C pz 70 3.284157 7 C s
100 2.494614 9 C s 55 -2.442016 6 C s
85 -2.443118 8 C s 86 2.397649 8 C px
71 -2.162906 7 C px 121 -2.024940 13 N s
166 -2.029903 16 N s 56 -1.986048 6 C px
Vector 199 Occ=0.000000D+00 E= 2.124296D+00
MO Center= 2.5D-01, -1.5D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.655586 9 C s 70 -0.570136 7 C s
107 0.521696 9 C dyy 63 0.513068 6 C dyz
16 0.507598 2 C dyz 43 -0.501426 4 C dxy
90 -0.493913 8 C dxy 110 -0.491782 10 H s
246 -0.484793 21 O dxy 102 -0.462101 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146036D+00
MO Center= 1.6D-01, 6.3D-02, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.777363 7 C px 88 2.205390 8 C pz
55 1.943835 6 C s 85 -1.919916 8 C s
8 -1.807301 2 C s 38 1.792748 4 C s
56 1.786686 6 C px 73 1.696260 7 C pz
58 -1.374579 6 C pz 28 0.828891 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.173441D+00
MO Center= 4.8D-01, -1.1D-02, -7.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.688106 7 C s 55 -2.080573 6 C s
85 -2.088692 8 C s 73 1.879867 7 C pz
56 -1.332125 6 C px 100 1.260602 9 C s
71 -1.157002 7 C px 23 -1.103695 3 C s
88 1.033096 8 C pz 86 0.950634 8 C px
Vector 202 Occ=0.000000D+00 E= 2.230093D+00
MO Center= 8.3D-01, -2.2D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.863865 7 C s 211 -0.846819 19 N s
108 -0.832126 9 C dyz 78 -0.655011 7 C dyz
26 0.569567 3 C pz 100 -0.532888 9 C s
169 -0.446753 16 N pz 105 0.442471 9 C dxy
110 0.433692 10 H s 75 0.418698 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234300D+00
MO Center= 2.1D-01, 4.5D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.376681 6 C px 121 -2.208070 13 N s
166 2.210340 16 N s 86 1.884377 8 C px
88 1.708735 8 C pz 71 1.590646 7 C px
55 1.010653 6 C s 85 -1.004152 8 C s
73 0.980064 7 C pz 58 0.925321 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.276830D+00
MO Center= 6.8D-01, 4.8D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.570732 2 C s 71 -3.570275 7 C px
38 -3.528899 4 C s 88 -3.374416 8 C pz
58 2.783470 6 C pz 56 -2.368927 6 C px
73 -2.203373 7 C pz 55 -2.088833 6 C s
85 2.064616 8 C s 121 -1.751118 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300157D+00
MO Center= -5.2D-01, 1.9D-02, 8.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.404484 2 C s 38 5.428530 4 C s
211 -4.400688 19 N s 26 4.299365 3 C pz
55 -3.284222 6 C s 85 -3.298561 8 C s
39 3.195717 4 C px 11 -3.147290 2 C pz
23 -2.763582 3 C s 24 -2.652953 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327528D+00
MO Center= 5.2D-01, -5.2D-02, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.230348 6 C px 121 -1.182255 13 N s
166 1.169453 16 N s 86 1.103151 8 C px
71 0.991686 7 C px 9 -0.948593 2 C px
24 -0.868854 3 C px 41 -0.835148 4 C pz
88 0.837108 8 C pz 8 0.649113 2 C s
Vector 207 Occ=0.000000D+00 E= 2.340417D+00
MO Center= -4.0D-02, 6.6D-02, 4.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.768073 7 C s 26 1.758932 3 C pz
211 -1.757426 19 N s 23 -1.388700 3 C s
9 -1.111041 2 C px 24 -1.083261 3 C px
39 1.042659 4 C px 38 1.026495 4 C s
8 1.018894 2 C s 214 0.746621 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.375422D+00
MO Center= -1.2D+00, 2.6D-02, 1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.307075 7 C s 219 -1.097005 19 N dyz
246 0.789456 21 O dxy 31 -0.736561 3 C dyz
231 -0.729602 20 O dxy 216 0.693399 19 N dxy
56 -0.630380 6 C px 88 0.591676 8 C pz
9 -0.558451 2 C px 234 -0.509247 20 O dyz
Vector 209 Occ=0.000000D+00 E= 2.411779D+00
MO Center= 5.5D-01, 1.4D-02, -8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.788868 13 N s 166 -2.782262 16 N s
70 2.712358 7 C s 211 2.190263 19 N s
86 2.114336 8 C px 26 -1.986192 3 C pz
56 -1.763002 6 C px 122 1.589938 13 N px
55 1.475004 6 C s 58 -1.476194 6 C pz
Vector 210 Occ=0.000000D+00 E= 2.415835D+00
MO Center= -2.6D-01, 4.2D-02, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.050434 2 C s 38 -2.056019 4 C s
24 -1.847458 3 C px 166 -1.655441 16 N s
121 1.640466 13 N s 86 -1.366564 8 C px
56 -1.330051 6 C px 122 -1.219673 13 N px
26 -1.150712 3 C pz 169 -1.128390 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.465531D+00
MO Center= -2.5D-01, 3.1D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.226449 13 N s 166 1.229592 16 N s
86 1.175078 8 C px 58 1.100757 6 C pz
24 1.065117 3 C px 41 0.935907 4 C pz
11 -0.788892 2 C pz 26 0.663569 3 C pz
9 0.650085 2 C px 85 -0.649667 8 C s
Vector 212 Occ=0.000000D+00 E= 2.496559D+00
MO Center= 2.0D-01, 3.5D-03, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.009205 7 C s 88 1.639411 8 C pz
56 -1.505707 6 C px 8 -1.072073 2 C s
38 -1.073441 4 C s 73 1.010138 7 C pz
211 -0.869663 19 N s 124 -0.790327 13 N pz
167 0.784239 16 N px 85 -0.751538 8 C s
Vector 213 Occ=0.000000D+00 E= 2.512911D+00
MO Center= 3.3D-02, 1.9D-02, -3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.510496 8 C s 55 2.496684 6 C s
8 2.243268 2 C s 38 -2.246062 4 C s
56 -1.470575 6 C px 88 -1.474482 8 C pz
11 -1.119321 2 C pz 121 1.113117 13 N s
166 -1.113161 16 N s 169 -1.097954 16 N pz
Vector 214 Occ=0.000000D+00 E= 2.523027D+00
MO Center= 5.6D-01, -4.6D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.633559 7 C s 56 -2.023028 6 C px
73 1.664468 7 C pz 88 1.566967 8 C pz
55 -1.550019 6 C s 85 -1.547638 8 C s
86 1.427656 8 C px 71 -1.024443 7 C px
169 -0.665980 16 N pz 26 -0.658900 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536359D+00
MO Center= 4.2D-01, -3.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.617508 3 C px 71 -1.449089 7 C px
41 1.264897 4 C pz 55 -1.230238 6 C s
85 1.229276 8 C s 9 1.216745 2 C px
88 -1.221364 8 C pz 26 0.995723 3 C pz
58 0.979759 6 C pz 56 -0.889650 6 C px
Vector 216 Occ=0.000000D+00 E= 2.553474D+00
MO Center= 3.9D-01, 7.3D-03, -6.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.850179 3 C px 9 1.414397 2 C px
41 1.387710 4 C pz 8 -1.336527 2 C s
38 1.338335 4 C s 26 1.148900 3 C pz
86 -1.145393 8 C px 56 -1.087660 6 C px
122 -1.074913 13 N px 55 1.042000 6 C s
Vector 217 Occ=0.000000D+00 E= 2.580485D+00
MO Center= -1.2D+00, 3.0D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.320876 19 N dxy 8 -1.084521 2 C s
38 1.074963 4 C s 246 1.020676 21 O dxy
234 0.954327 20 O dyz 219 0.816383 19 N dyz
28 -0.616367 3 C dxy 24 0.612436 3 C px
55 -0.557986 6 C s 85 0.558433 8 C s
Vector 218 Occ=0.000000D+00 E= 2.594147D+00
MO Center= -6.1D-01, 1.9D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.717255 3 C s 214 2.033712 19 N pz
26 1.384342 3 C pz 41 -1.342597 4 C pz
56 1.294693 6 C px 212 -1.256942 19 N px
211 -1.214448 19 N s 9 1.174119 2 C px
88 -1.095528 8 C pz 100 -1.014753 9 C s
Vector 219 Occ=0.000000D+00 E= 2.620466D+00
MO Center= 8.1D-02, -3.7D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.106968 7 C s 23 4.014674 3 C s
8 -3.008941 2 C s 38 -3.004668 4 C s
56 -2.235564 6 C px 88 2.176441 8 C pz
73 1.944135 7 C pz 26 -1.672508 3 C pz
55 -1.640221 6 C s 85 -1.632226 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688725D+00
MO Center= 1.8D-02, 1.2D-01, -1.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.053888 2 C s 38 -6.062000 4 C s
24 -3.639544 3 C px 55 3.020692 6 C s
85 -3.017399 8 C s 58 2.278997 6 C pz
26 -2.255325 3 C pz 39 -2.132062 4 C px
86 2.100425 8 C px 9 -1.772588 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714083D+00
MO Center= 1.5D-01, 4.6D-02, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.040684 6 C s 85 4.039638 8 C s
70 -3.888216 7 C s 23 3.231697 3 C s
8 -2.819515 2 C s 38 -2.817837 4 C s
121 2.505835 13 N s 166 2.517239 16 N s
73 -2.091663 7 C pz 39 -2.025860 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739328D+00
MO Center= 7.6D-01, -2.7D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.533339 13 N s 166 -3.538403 16 N s
151 -2.503466 15 O s 196 2.506641 18 O s
8 -1.843202 2 C s 38 1.810790 4 C s
24 1.287060 3 C px 136 -1.262043 14 O s
181 1.261555 17 O s 86 -1.053057 8 C px
Vector 223 Occ=0.000000D+00 E= 2.755551D+00
MO Center= -2.2D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.451742 6 C s 85 3.450287 8 C s
211 3.428041 19 N s 8 -2.937018 2 C s
38 -2.943868 4 C s 70 -2.132609 7 C s
121 -2.101418 13 N s 166 -2.084975 16 N s
136 2.040723 14 O s 181 2.030484 17 O s
Vector 224 Occ=0.000000D+00 E= 2.764767D+00
MO Center= 6.6D-01, -2.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636866 15 O s 196 2.629268 18 O s
8 -1.833517 2 C s 38 -1.836639 4 C s
211 1.705967 19 N s 124 1.592795 13 N pz
181 -1.312309 17 O s 136 -1.305060 14 O s
168 1.293819 16 N py 121 -1.255481 13 N s
Vector 225 Occ=0.000000D+00 E= 2.774232D+00
MO Center= -1.4D+00, 1.8D-02, 2.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.403610 19 N px 226 -3.382156 20 O s
241 3.375677 21 O s 214 2.106498 19 N pz
242 1.822509 21 O px 229 1.691986 20 O pz
24 -1.221974 3 C px 232 -0.986959 20 O dxz
245 0.967227 21 O dxx 151 0.943284 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783258D+00
MO Center= 1.9D-01, 1.2D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.253327 14 O s 181 -2.254437 17 O s
8 2.214598 2 C s 38 -2.200988 4 C s
212 1.739636 19 N px 124 -1.606961 13 N pz
151 -1.609474 15 O s 196 1.606926 18 O s
226 -1.560369 20 O s 241 1.558956 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812241D+00
MO Center= -6.3D-01, 1.3D-02, 1.0D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.720329 3 C s 70 -5.257350 7 C s
55 4.944337 6 C s 85 4.944133 8 C s
211 -4.567605 19 N s 8 -4.238596 2 C s
38 -4.245747 4 C s 73 -2.472799 7 C pz
86 -2.215210 8 C px 39 -2.159932 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874148D+00
MO Center= 3.2D-01, 4.1D-02, -5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.677075 3 C s 8 -4.086826 2 C s
38 -4.091912 4 C s 55 3.037212 6 C s
85 3.036715 8 C s 39 -2.192124 4 C px
58 2.019332 6 C pz 11 1.962457 2 C pz
86 -1.876409 8 C px 70 -1.580164 7 C s
Vector 229 Occ=0.000000D+00 E= 2.896055D+00
MO Center= 3.1D-01, -5.7D-02, -4.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.574618 4 C s 8 1.493040 2 C s
24 -0.929228 3 C px 172 0.895150 16 N dxz
129 0.809944 13 N dyz 212 0.807131 19 N px
55 0.768753 6 C s 171 0.768247 16 N dxy
88 -0.749018 8 C pz 125 -0.676228 13 N dxx
Vector 230 Occ=0.000000D+00 E= 2.900226D+00
MO Center= -9.1D-01, 2.4D-02, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.089116 6 C s 85 6.100678 8 C s
70 -5.652791 7 C s 8 -5.011229 2 C s
38 -4.985682 4 C s 23 4.263777 3 C s
39 -3.296502 4 C px 73 -3.167414 7 C pz
11 3.035902 2 C pz 26 -2.915998 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.996107D+00
MO Center= -1.8D-01, 6.0D-02, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.722051 2 C s 38 -1.712494 4 C s
71 -1.322637 7 C px 88 -1.270911 8 C pz
58 1.010115 6 C pz 56 -0.916939 6 C px
24 -0.882182 3 C px 73 -0.813534 7 C pz
172 -0.797820 16 N dxz 91 0.706240 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005701D+00
MO Center= -1.9D-01, -3.8D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.303388 7 C s 23 3.123028 3 C s
55 1.556919 6 C s 85 1.553478 8 C s
56 1.379751 6 C px 73 -1.240448 7 C pz
8 -1.128620 2 C s 38 -1.133448 4 C s
211 -1.129663 19 N s 86 -1.104143 8 C px
Vector 233 Occ=0.000000D+00 E= 3.073993D+00
MO Center= -2.2D-01, 8.8D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.329787 3 C px 41 1.298338 4 C pz
9 1.212271 2 C px 88 -1.206130 8 C pz
56 -1.100842 6 C px 71 -1.095779 7 C px
91 1.081959 8 C dxz 44 1.059078 4 C dxz
26 0.824753 3 C pz 73 -0.675478 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272661D+00
MO Center= -1.3D-01, 1.8D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.918273 2 C s 38 2.919207 4 C s
23 -2.771901 3 C s 55 -2.707995 6 C s
85 -2.709159 8 C s 70 2.093106 7 C s
73 1.667745 7 C pz 39 1.655814 4 C px
86 1.620594 8 C px 11 -1.479636 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547669D+00
MO Center= -4.9D-01, 1.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.778162 20 O s 241 2.778401 21 O s
136 2.631036 14 O s 181 2.631295 17 O s
196 1.508790 18 O s 151 1.498100 15 O s
55 -1.314064 6 C s 85 -1.314268 8 C s
211 -1.257244 19 N s 214 -1.253522 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588136D+00
MO Center= 6.9D-01, -6.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.052882 15 O s 196 -3.063356 18 O s
136 2.963248 14 O s 181 -2.953819 17 O s
121 -1.643652 13 N s 166 1.644871 16 N s
122 -1.467860 13 N px 169 -1.240669 16 N pz
58 -0.975312 6 C pz 86 -0.962892 8 C px
Vector 237 Occ=0.000000D+00 E= 3.636734D+00
MO Center= -2.4D-01, 3.2D-03, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.937703 20 O s 241 2.942039 21 O s
136 -2.263549 14 O s 181 -2.245650 17 O s
151 -2.155276 15 O s 196 -2.160360 18 O s
211 -1.980794 19 N s 121 1.898825 13 N s
166 1.895224 16 N s 214 -1.090516 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720459D+00
MO Center= -4.3D-01, 1.9D-03, 6.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.888466 19 N s 226 -2.410423 20 O s
241 -2.409612 21 O s 121 1.800525 13 N s
166 1.800627 16 N s 58 1.562337 6 C pz
86 -1.394302 8 C px 8 -1.363654 2 C s
38 -1.363513 4 C s 11 1.127982 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.728111D+00
MO Center= 6.1D-01, -2.5D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.380108 17 O s 136 4.308970 14 O s
196 4.227852 18 O s 151 -4.170343 15 O s
124 -2.501603 13 N pz 167 -2.090176 16 N px
168 1.719647 16 N py 123 -1.595463 13 N py
169 1.329273 16 N pz 182 -1.216043 17 O px
Vector 240 Occ=0.000000D+00 E= 3.745757D+00
MO Center= 7.3D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.394917 15 O s 196 -4.324764 18 O s
136 4.081388 14 O s 181 4.023648 17 O s
124 -2.481687 13 N pz 167 1.915401 16 N px
168 -1.670324 16 N py 123 -1.613668 13 N py
169 -1.467981 16 N pz 199 -1.146881 18 O pz
Vector 241 Occ=0.000000D+00 E= 3.800181D+00
MO Center= 9.7D-02, 1.0D-03, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.277752 20 O s 241 -3.277145 21 O s
121 3.044509 13 N s 166 -3.045716 16 N s
86 -2.386356 8 C px 212 -2.378784 19 N px
56 -1.927388 6 C px 24 1.884773 3 C px
58 -1.708733 6 C pz 8 -1.698961 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847279D+00
MO Center= -8.2D-01, 1.0D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.913142 19 N s 26 -3.036272 3 C pz
121 -1.980051 13 N s 166 -1.975814 16 N s
214 -1.960209 19 N pz 86 1.919650 8 C px
24 1.879280 3 C px 70 1.837216 7 C s
56 -1.651953 6 C px 73 1.634550 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.879654D+00
MO Center= -1.3D+00, 4.6D-02, 2.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.867899 20 O s 241 -6.869526 21 O s
212 -5.048935 19 N px 24 3.836460 3 C px
214 -3.122320 19 N pz 26 2.376036 3 C pz
242 -2.283403 21 O px 229 -2.159217 20 O pz
41 2.105134 4 C pz 9 1.885105 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958437D+00
MO Center= -4.1D-02, 2.1D-02, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358509 7 C s 4 1.308335 2 C s
34 1.308027 4 C s 51 1.143370 6 C s
81 1.143127 8 C s 19 1.122830 3 C s
77 -0.841508 7 C dyy 74 -0.805953 7 C dxx
79 -0.798069 7 C dzz 15 -0.780089 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007972D+00
MO Center= -2.1D-01, 1.8D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756410 2 C s 34 -1.747792 4 C s
12 -1.158823 2 C dxx 47 1.119241 4 C dzz
51 -1.121631 6 C s 81 1.117992 8 C s
42 1.099574 4 C dxx 15 -1.085523 2 C dyy
45 1.080079 4 C dyy 17 -1.071296 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.015773D+00
MO Center= 1.4D-01, 1.3D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.820454 7 C s 19 -1.398221 3 C s
74 -1.140027 7 C dxx 79 -1.137355 7 C dzz
77 -1.096855 7 C dyy 196 -1.023972 18 O s
151 -1.017410 15 O s 34 -0.992826 4 C s
4 -0.977382 2 C s 38 -0.950973 4 C s
Vector 247 Occ=0.000000D+00 E= 4.170760D+00
MO Center= 9.9D-01, 4.5D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.121642 9 C s 96 2.204150 9 C s
109 -1.604505 9 C dzz 107 -1.575534 9 C dyy
104 -1.567547 9 C dxx 73 1.448889 7 C pz
56 -1.291722 6 C px 70 1.276087 7 C s
26 -1.218535 3 C pz 151 -1.212413 15 O s
Vector 248 Occ=0.000000D+00 E= 4.252976D+00
MO Center= 7.5D-02, 1.9D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.883376 2 C s 38 -1.881488 4 C s
51 1.666714 6 C s 81 -1.666507 8 C s
55 1.340266 6 C s 85 -1.339811 8 C s
94 1.307239 8 C dzz 64 -1.297089 6 C dzz
59 -1.269383 6 C dxx 89 1.257588 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304970D+00
MO Center= -3.4D-02, 2.6D-02, 5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.988685 3 C s 19 1.725598 3 C s
8 -1.714376 2 C s 38 -1.714589 4 C s
70 1.702795 7 C s 66 1.410357 7 C s
27 -1.398811 3 C dxx 32 -1.362938 3 C dzz
26 -1.260650 3 C pz 100 -1.252487 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600201D+00
MO Center= 1.3D-02, 1.9D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.180841 2 C s 23 -3.186422 3 C s
38 3.180482 4 C s 70 3.165794 7 C s
55 -3.114641 6 C s 85 -3.113768 8 C s
39 1.440932 4 C px 26 1.313556 3 C pz
11 -1.257817 2 C pz 86 1.179162 8 C px
center of mass
--------------
x = -0.03325440 y = 0.00820709 z = 0.05363899
moments of inertia (a.u.)
------------------
3464.222638679844 196.532582136234 86.668573027623
196.532582136234 6621.094333794758 -63.856923784895
86.668573027623 -63.856923784895 3363.730030084351
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 0.316463 0.386098 0.386098 -0.455733
1 0 1 0 0.020088 -0.556393 -0.556393 1.132874
1 0 0 1 -0.507865 -0.626794 -0.626794 0.745723
2 2 0 0 -77.500515 -869.503700 -869.503700 1661.506884
2 1 1 0 1.765659 50.324274 50.324274 -98.882889
2 1 0 1 -2.208226 29.993332 29.993332 -62.194890
2 0 2 0 -64.695997 -59.619601 -59.619601 54.543205
2 0 1 1 -1.694054 -16.618699 -16.618699 31.543344
2 0 0 2 -75.526498 -903.026489 -903.026489 1730.526479
Line search:
step= 1.00 grad=-5.9D-05 hess= 2.3D-05 energy= -884.157158 mode=downhill
new step= 1.29 predicted energy= -884.157160
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09177838 -0.02605801 2.34527359
2 C 6.0000 0.56956212 -0.01386253 1.38769088
3 C 6.0000 -0.82069291 0.03436258 1.32909899
4 C 6.0000 -1.49337322 0.09048142 0.11137000
5 H 1.0000 -2.58128778 0.15987240 0.07279135
6 C 6.0000 -0.73874472 0.05987407 -1.06354149
7 C 6.0000 0.67708660 -0.00104489 -1.09466130
8 C 6.0000 1.28173813 -0.04213032 0.18658504
9 C 6.0000 1.47290172 0.03699971 -2.37558184
10 H 1.0000 1.65009326 -0.98685001 -2.74435263
11 H 1.0000 0.93045348 0.57789839 -3.16168077
12 H 1.0000 2.45477480 0.50128010 -2.21657604
13 N 7.0000 2.76177250 -0.13045283 0.33697393
14 O 8.0000 3.25685575 0.43368597 1.32151092
15 O 8.0000 3.38380788 -0.78583266 -0.51064023
16 N 7.0000 -1.53752185 0.08632056 -2.32145723
17 O 8.0000 -2.59523396 0.72900093 -2.29638720
18 O 8.0000 -1.10615513 -0.56007660 -3.28644179
19 N 7.0000 -1.60139822 0.04446895 2.59166514
20 O 8.0000 -0.96144366 0.00030137 3.65087682
21 O 8.0000 -2.83462978 0.09647711 2.49186763
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.5316900113
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4870687707 0.9921605997 0.7516940494
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1265.6
Time prior to 1st pass: 1265.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1571110893 -1.98D+03 9.04D-05 1.83D-04 1274.5
d= 0,ls=0.0,diis 2 -884.1571587845 -4.77D-05 2.44D-05 8.54D-06 1282.8
d= 0,ls=0.0,diis 3 -884.1571538535 4.93D-06 2.34D-05 5.63D-05 1290.2
d= 0,ls=0.0,diis 4 -884.1571586194 -4.77D-06 9.06D-06 1.07D-05 1299.0
d= 0,ls=0.0,diis 5 -884.1571596626 -1.04D-06 2.45D-06 9.12D-07 1307.8
d= 0,ls=0.0,diis 6 -884.1571597520 -8.93D-08 7.92D-07 6.07D-08 1316.0
Total DFT energy = -884.157159751958
One electron energy = -3374.464822735402
Coulomb energy = 1509.529815944726
Exchange-Corr. energy = -110.753842972608
Nuclear repulsion energy = 1091.531690011326
Numeric. integr. density = 116.000008081448
Total iterative time = 50.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883549D+01
MO Center= 3.4D+00, -7.9D-01, -5.1D-01, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992490 15 O s 147 0.026903 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883544D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992490 18 O s 192 0.026905 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883463D+01
MO Center= 3.3D+00, 4.3D-01, 1.3D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992504 14 O s 132 0.026923 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883461D+01
MO Center= -2.6D+00, 7.3D-01, -2.3D+00, r^2= 1.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992504 17 O s 177 0.026923 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883114D+01
MO Center= -9.6D-01, 3.2D-04, 3.7D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992407 20 O s 222 0.026812 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883112D+01
MO Center= -2.8D+00, 9.6D-02, 2.5D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992408 21 O s 237 0.026815 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425774D+01
MO Center= 2.8D+00, -1.3D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992475 13 N s 117 0.036263 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425772D+01
MO Center= -1.5D+00, 8.6D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036263 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425521D+01
MO Center= -1.6D+00, 4.4D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036290 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= -7.2D-01, 5.9D-02, -1.1D+00, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.988891 6 C s 80 0.081999 8 C s
51 0.052924 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001057D+01
MO Center= 1.3D+00, -4.1D-02, 1.8D-01, r^2= 6.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.988908 8 C s 50 -0.082221 6 C s
81 0.052916 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000550D+01
MO Center= -8.2D-01, 3.4D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992368 3 C s 19 0.053279 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000093D+01
MO Center= 6.8D-01, -1.0D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992285 7 C s 66 0.053205 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979067D+00
MO Center= 5.7D-01, -1.4D-02, 1.4D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992308 2 C s 4 0.053763 2 C s
8 -0.025206 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979050D+00
MO Center= -1.5D+00, 9.0D-02, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992308 4 C s 34 0.053766 4 C s
38 -0.025309 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935636D+00
MO Center= 1.5D+00, 3.7D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053800 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152924D+00
MO Center= 1.2D+00, -6.2D-02, -7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.277386 13 N s 162 0.217673 16 N s
121 0.187445 13 N s 132 0.183018 14 O s
147 0.182817 15 O s 151 0.152152 15 O s
136 0.147771 14 O s 166 0.144794 16 N s
177 0.143604 17 O s 192 0.143145 18 O s
Vector 18 Occ=2.000000D+00 E=-1.152818D+00
MO Center= 1.1D-01, -5.4D-03, -1.4D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.276275 16 N s 117 -0.216250 13 N s
166 0.196005 16 N s 177 0.183018 17 O s
192 0.182742 18 O s 121 -0.155755 13 N s
181 0.151096 17 O s 196 0.151526 18 O s
132 -0.143271 14 O s 147 -0.143359 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149461D+00
MO Center= -1.7D+00, 4.6D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352746 19 N s 211 0.241655 19 N s
222 0.232337 20 O s 237 0.232264 21 O s
226 0.189993 20 O s 241 0.189937 21 O s
206 -0.164181 19 N s 238 0.129915 21 O px
225 -0.110041 20 O pz 221 -0.105860 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917354D-01
MO Center= 1.8D+00, -9.4D-02, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.269178 14 O s 147 -0.269805 15 O s
151 -0.258616 15 O s 136 0.257235 14 O s
120 0.231905 13 N pz 177 0.162308 17 O s
192 -0.162516 18 O s 196 -0.156249 18 O s
181 0.155436 17 O s 119 0.153123 13 N py
Vector 21 Occ=2.000000D+00 E=-9.916026D-01
MO Center= -4.4D-01, 1.8D-02, -1.8D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.270419 18 O s 177 0.268763 17 O s
196 -0.258103 18 O s 181 0.256308 17 O s
163 -0.188043 16 N px 147 0.163144 15 O s
132 -0.161981 14 O s 164 0.161942 16 N py
151 0.155254 15 O s 136 -0.154143 14 O s
Vector 22 Occ=2.000000D+00 E=-9.883785D-01
MO Center= -1.8D+00, 4.7D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
241 -0.314510 21 O s 222 0.312930 20 O s
226 0.314461 20 O s 237 -0.312982 21 O s
208 0.276999 19 N px 210 0.171389 19 N pz
221 -0.141412 20 O s 236 0.141436 21 O s
238 -0.128380 21 O px 225 -0.118179 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.678874D-01
MO Center= -3.7D-02, 1.9D-02, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184025 6 C s 81 0.184126 8 C s
19 0.176172 3 C s 66 0.176765 7 C s
4 0.161622 2 C s 34 0.161584 4 C s
55 0.130673 6 C s 85 0.130673 8 C s
23 0.124654 3 C s 50 -0.095528 6 C s
Vector 24 Occ=2.000000D+00 E=-7.921990D-01
MO Center= -2.9D-01, 2.2D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262781 3 C s 66 -0.192986 7 C s
210 -0.163150 19 N pz 23 0.161349 3 C s
18 -0.131740 3 C s 70 -0.119292 7 C s
211 0.114534 19 N s 81 -0.111107 8 C s
51 -0.109427 6 C s 34 0.101972 4 C s
Vector 25 Occ=2.000000D+00 E=-7.873365D-01
MO Center= 2.2D-01, 8.4D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227992 6 C s 81 -0.227052 8 C s
118 0.178521 13 N px 4 -0.151141 2 C s
165 0.151312 16 N pz 34 0.150497 4 C s
55 0.141603 6 C s 85 -0.140970 8 C s
50 -0.113697 6 C s 80 0.113231 8 C s
Vector 26 Occ=2.000000D+00 E=-7.154362D-01
MO Center= 5.4D-01, 2.7D-02, -8.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243126 9 C s 100 0.229620 9 C s
66 0.184079 7 C s 70 0.167664 7 C s
95 -0.129410 9 C s 52 0.119157 6 C px
210 -0.117567 19 N pz 211 0.116626 19 N s
118 0.110292 13 N px 84 -0.107318 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.833351D-01
MO Center= -2.1D-01, 6.7D-03, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186802 19 N s 118 -0.177205 13 N px
210 -0.175111 19 N pz 82 0.171717 8 C px
22 0.164034 3 C pz 121 0.160720 13 N s
166 0.160184 16 N s 54 -0.152289 6 C pz
207 0.151104 19 N s 165 0.148651 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.727822D-01
MO Center= -1.1D-01, 3.2D-03, 1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235218 2 C s 34 -0.235535 4 C s
8 0.227403 2 C s 38 -0.227701 4 C s
20 0.169818 3 C px 121 -0.165955 13 N s
166 0.166485 16 N s 54 -0.160941 6 C pz
118 0.138881 13 N px 82 -0.133552 8 C px
Vector 29 Occ=2.000000D+00 E=-6.342075D-01
MO Center= 4.8D-01, 3.1D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278169 9 C s 96 0.247143 9 C s
211 -0.190609 19 N s 66 -0.161005 7 C s
69 -0.159026 7 C pz 52 -0.155770 6 C px
8 0.151822 2 C s 38 0.151895 4 C s
70 -0.146706 7 C s 84 0.133287 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.605026D-01
MO Center= 4.8D-01, 2.5D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.263366 13 N s 166 -0.261752 16 N s
136 -0.239600 14 O s 181 0.238371 17 O s
67 -0.192851 7 C px 151 -0.189963 15 O s
196 0.188200 18 O s 117 0.169439 13 N s
162 -0.168365 16 N s 55 0.163321 6 C s
Vector 31 Occ=2.000000D+00 E=-5.562773D-01
MO Center= -2.1D-01, -5.6D-02, 3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.243892 19 N s 196 0.203002 18 O s
151 0.201651 15 O s 226 -0.196669 20 O s
241 -0.196371 21 O s 166 -0.192701 16 N s
121 -0.190675 13 N s 5 0.180575 2 C px
37 -0.169904 4 C pz 19 -0.159693 3 C s
Vector 32 Occ=2.000000D+00 E=-5.284233D-01
MO Center= -7.9D-01, 5.3D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268158 20 O s 241 0.268507 21 O s
211 -0.230037 19 N s 210 -0.187034 19 N pz
238 -0.181372 21 O px 223 0.173993 20 O px
136 0.155036 14 O s 181 0.155047 17 O s
222 0.149315 20 O s 237 0.149458 21 O s
Vector 33 Occ=2.000000D+00 E=-5.215036D-01
MO Center= 2.9D-01, -5.5D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.180538 13 N py 164 -0.178186 16 N py
20 0.163115 3 C px 37 -0.161412 4 C pz
120 -0.160264 13 N pz 84 -0.159022 8 C pz
52 -0.148685 6 C px 5 -0.142745 2 C px
165 0.142799 16 N pz 149 0.141303 15 O py
Vector 34 Occ=2.000000D+00 E=-5.083341D-01
MO Center= 2.8D-01, -1.3D-02, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.241397 13 N py 164 0.227947 16 N py
163 0.189043 16 N px 134 0.158112 14 O py
179 0.157411 17 O py 150 -0.155555 15 O pz
120 -0.148345 13 N pz 209 0.144641 19 N py
193 0.131468 18 O px 123 0.124550 13 N py
Vector 35 Occ=2.000000D+00 E=-5.021483D-01
MO Center= -1.4D+00, 5.5D-02, 2.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.468131 19 N py 213 0.241919 19 N py
239 0.236481 21 O py 224 0.234022 20 O py
21 0.128525 3 C py 243 0.121217 21 O py
228 0.120032 20 O py 163 -0.072690 16 N px
181 -0.061989 17 O s 136 -0.061451 14 O s
Vector 36 Occ=2.000000D+00 E=-4.987831D-01
MO Center= 2.0D-01, 1.3D-02, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.239254 13 N px 165 0.196787 16 N pz
82 -0.182385 8 C px 7 -0.173348 2 C pz
54 -0.168797 6 C pz 136 -0.144917 14 O s
181 0.144666 17 O s 163 0.141886 16 N px
35 -0.133730 4 C px 151 -0.131226 15 O s
Vector 37 Occ=2.000000D+00 E=-4.930445D-01
MO Center= 3.2D-02, 8.9D-02, -1.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.193224 16 N py 136 -0.191409 14 O s
181 -0.189832 17 O s 119 0.185862 13 N py
135 -0.174035 14 O pz 178 0.163425 17 O px
118 0.161923 13 N px 5 0.159572 2 C px
23 -0.159452 3 C s 165 -0.140780 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.891937D-01
MO Center= 4.6D-01, -5.2D-02, -7.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 -0.268751 16 N py 119 0.266789 13 N py
151 0.200889 15 O s 196 -0.200719 18 O s
178 -0.180632 17 O px 181 0.178015 17 O s
136 -0.176050 14 O s 195 0.175693 18 O pz
150 -0.155728 15 O pz 135 -0.151351 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794451D-01
MO Center= 2.1D-01, -8.8D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200522 15 O s 196 0.200970 18 O s
120 0.191223 13 N pz 8 -0.163122 2 C s
38 -0.162986 4 C s 35 0.157189 4 C px
7 -0.150314 2 C pz 136 -0.149694 14 O s
181 -0.149244 17 O s 195 -0.147846 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.732248D-01
MO Center= -1.0D+00, 3.0D-02, 1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275657 20 O s 241 0.275291 21 O s
238 -0.273797 21 O px 208 0.260372 19 N px
225 -0.256966 20 O pz 210 0.161445 19 N pz
120 0.154519 13 N pz 222 -0.138934 20 O s
237 0.138716 21 O s 163 0.138005 16 N px
Vector 41 Occ=2.000000D+00 E=-4.644725D-01
MO Center= 3.3D-01, -1.6D-04, -5.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186368 7 C s 99 0.166718 9 C pz
120 0.154912 13 N pz 210 0.151591 19 N pz
7 0.149110 2 C pz 151 0.146367 15 O s
196 0.145926 18 O s 136 -0.135293 14 O s
181 -0.134891 17 O s 66 0.130584 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543003D-01
MO Center= -5.5D-02, 5.4D-02, 8.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.190216 13 N pz 84 -0.174725 8 C pz
163 0.168549 16 N px 238 0.166533 21 O px
37 -0.163651 4 C pz 67 0.159870 7 C px
208 -0.149830 19 N px 52 -0.148638 6 C px
41 -0.147868 4 C pz 225 0.147404 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.164548D-01
MO Center= 9.0D-01, -8.9D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322614 9 C py 68 0.246438 7 C py
110 -0.181044 10 H s 102 0.160476 9 C py
53 0.144492 6 C py 83 0.143559 8 C py
72 0.126417 7 C py 111 -0.122731 10 H s
6 0.099758 2 C py 36 0.097995 4 C py
Vector 44 Occ=2.000000D+00 E=-4.037262D-01
MO Center= -1.3D-01, 7.7D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255362 4 C px 5 0.246525 2 C px
20 -0.237092 3 C px 97 0.170663 9 C px
1 0.166236 1 H s 48 -0.166294 5 H s
7 0.162842 2 C pz 37 0.147607 4 C pz
9 0.146404 2 C px 22 -0.146699 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.876364D-01
MO Center= 6.2D-01, 4.9D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314304 7 C pz 99 -0.289291 9 C pz
84 -0.199666 8 C pz 67 -0.194845 7 C px
7 0.191750 2 C pz 97 0.182552 9 C px
52 0.180034 6 C px 103 -0.159929 9 C pz
35 -0.148187 4 C px 37 0.133738 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.763617D-01
MO Center= 3.0D-01, -7.7D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.273103 9 C py 21 -0.228062 3 C py
6 -0.210311 2 C py 36 -0.209690 4 C py
110 -0.174879 10 H s 83 -0.151827 8 C py
53 -0.150395 6 C py 102 0.139802 9 C py
25 -0.129144 3 C py 111 -0.127812 10 H s
Vector 47 Occ=2.000000D+00 E=-3.751531D-01
MO Center= 1.0D+00, 1.5D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308532 9 C px 112 -0.198385 11 H s
114 0.196800 12 H s 99 0.191774 9 C pz
113 -0.160305 11 H s 115 0.158861 12 H s
84 0.151939 8 C pz 101 0.149840 9 C px
35 -0.147236 4 C px 67 -0.135558 7 C px
Vector 48 Occ=2.000000D+00 E=-3.069989D-01
MO Center= -1.3D-01, 4.1D-02, 2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.269152 8 C py 53 -0.267333 6 C py
6 0.247662 2 C py 36 -0.245083 4 C py
10 0.168555 2 C py 40 -0.167953 4 C py
87 0.165865 8 C py 57 -0.164499 6 C py
180 -0.152211 17 O pz 224 0.144820 20 O py
Vector 49 Occ=2.000000D+00 E=-3.010008D-01
MO Center= 7.4D-01, -5.8D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.276436 15 O py 134 0.269491 14 O py
179 0.265140 17 O py 194 -0.265038 18 O py
150 0.197115 15 O pz 193 -0.195784 18 O px
153 -0.194630 15 O py 198 -0.187142 18 O py
138 0.186177 14 O py 183 0.182857 17 O py
Vector 50 Occ=2.000000D+00 E=-2.973136D-01
MO Center= 7.1D-01, -3.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.277028 15 O py 194 0.275674 18 O py
134 0.265870 14 O py 179 -0.261076 17 O py
135 -0.193817 14 O pz 153 -0.192178 15 O py
198 0.191658 18 O py 138 0.186161 14 O py
183 -0.182554 17 O py 178 -0.170811 17 O px
Vector 51 Occ=2.000000D+00 E=-2.949567D-01
MO Center= -1.7D+00, 4.3D-02, 2.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.451466 20 O py 239 -0.451614 21 O py
228 0.314043 20 O py 243 -0.314176 21 O py
83 -0.092176 8 C py 53 0.091382 6 C py
87 -0.072285 8 C py 57 0.071842 6 C py
6 -0.070241 2 C py 36 0.069538 4 C py
Vector 52 Occ=2.000000D+00 E=-2.924427D-01
MO Center= 1.0D-01, -1.1D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.243728 3 C py 68 -0.214639 7 C py
148 -0.192693 15 O px 193 0.158146 18 O px
25 0.151306 3 C py 53 -0.146822 6 C py
72 -0.146035 7 C py 83 -0.141451 8 C py
240 -0.141457 21 O pz 23 -0.135742 3 C s
Vector 53 Occ=2.000000D+00 E=-2.894249D-01
MO Center= -6.8D-02, 1.2D-01, 1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.262267 14 O px 180 -0.260501 17 O pz
21 0.215444 3 C py 137 0.178527 14 O px
184 -0.176185 17 O pz 68 -0.162058 7 C py
148 0.162235 15 O px 240 0.158834 21 O pz
195 -0.156916 18 O pz 25 0.150065 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790671D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.329003 21 O pz 225 0.286798 20 O pz
23 0.258880 3 C s 244 0.226066 21 O pz
223 -0.224898 20 O px 133 -0.203515 14 O px
229 0.201292 20 O pz 180 0.192115 17 O pz
22 0.169847 3 C pz 238 -0.156523 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773693D-01
MO Center= 6.7D-01, -1.0D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.307675 15 O px 133 0.273451 14 O px
180 0.232615 17 O pz 193 0.229652 18 O px
195 0.228197 18 O pz 152 0.219253 15 O px
137 0.193459 14 O px 82 0.167738 8 C px
199 0.167050 18 O pz 184 0.162922 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.640014D-01
MO Center= 7.0D-01, -1.8D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.290312 18 O px 148 0.285506 15 O px
180 0.242186 17 O pz 133 -0.200395 14 O px
197 -0.199474 18 O px 150 0.194096 15 O pz
152 0.192207 15 O px 184 0.161912 17 O pz
195 -0.162189 18 O pz 68 -0.145243 7 C py
Vector 57 Occ=2.000000D+00 E=-2.632163D-01
MO Center= -1.8D+00, 5.1D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.470309 21 O pz 223 0.451308 20 O px
244 0.316372 21 O pz 227 0.308708 20 O px
225 -0.148666 20 O pz 8 -0.128057 2 C s
38 0.127745 4 C s 88 0.120971 8 C pz
41 -0.104507 4 C pz 9 -0.096187 2 C px
Vector 58 Occ=2.000000D+00 E=-2.583144D-01
MO Center= 5.2D-01, 4.8D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301822 17 O pz 133 0.272599 14 O px
193 -0.254161 18 O px 148 -0.211196 15 O px
184 0.204189 17 O pz 150 -0.184711 15 O pz
137 0.183122 14 O px 134 -0.171930 14 O py
197 -0.171771 18 O px 179 0.157354 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507262D-01
MO Center= -5.2D-01, 1.9D-02, 8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.306027 19 N py 68 0.301811 7 C py
72 0.279385 7 C py 224 -0.267474 20 O py
239 -0.267631 21 O py 228 -0.222866 20 O py
243 -0.222966 21 O py 213 0.214862 19 N py
25 0.182784 3 C py 10 -0.163081 2 C py
Vector 60 Occ=0.000000D+00 E=-1.479053D-01
MO Center= 3.3D-01, -2.4D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.248976 4 C py 6 0.247389 2 C py
10 0.248162 2 C py 36 -0.247119 4 C py
119 -0.231863 13 N py 164 0.225600 16 N py
149 0.200458 15 O py 194 -0.197749 18 O py
134 0.189310 14 O py 179 -0.183131 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358265D-01
MO Center= -4.6D-02, -5.7D-03, 6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.271528 19 N py 119 0.253202 13 N py
164 0.248580 16 N py 224 -0.212843 20 O py
239 -0.212484 21 O py 123 0.209279 13 N py
168 0.207384 16 N py 213 0.202657 19 N py
70 -0.198372 7 C s 149 -0.194249 15 O py
Vector 62 Occ=0.000000D+00 E=-7.465234D-02
MO Center= 2.2D-01, 1.7D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351862 6 C py 87 -0.350444 8 C py
53 0.323659 6 C py 83 -0.323691 8 C py
10 0.297884 2 C py 40 -0.295167 4 C py
6 0.238656 2 C py 36 -0.237574 4 C py
119 0.227165 13 N py 164 -0.221004 16 N py
Vector 63 Occ=0.000000D+00 E=-6.534348D-02
MO Center= -3.7D-01, -2.4D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371253 3 C py 209 -0.355414 19 N py
21 0.343135 3 C py 72 0.339112 7 C py
68 0.306549 7 C py 213 -0.285644 19 N py
57 -0.218892 6 C py 87 -0.217331 8 C py
53 -0.208034 6 C py 83 -0.206527 8 C py
Vector 64 Occ=0.000000D+00 E= 8.129956D-03
MO Center= -7.2D-02, 3.1D-02, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.778964 13 N s 166 0.779194 16 N s
211 0.667507 19 N s 55 -0.595149 6 C s
85 -0.594868 8 C s 2 0.521347 1 H s
49 0.521289 5 H s 100 0.481076 9 C s
23 -0.417853 3 C s 86 -0.335781 8 C px
Vector 65 Occ=0.000000D+00 E= 4.876874D-02
MO Center= -3.8D-02, -5.9D-02, 5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.509633 10 H s 25 -0.484739 3 C py
10 0.444681 2 C py 40 0.439996 4 C py
87 -0.370164 8 C py 57 -0.363549 6 C py
21 -0.346621 3 C py 6 0.292816 2 C py
72 0.293514 7 C py 36 0.291839 4 C py
Vector 66 Occ=0.000000D+00 E= 6.315373D-02
MO Center= 2.4D-01, 6.5D-02, -3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 0.832737 16 N s 121 -0.813413 13 N s
2 -0.742375 1 H s 49 0.711274 5 H s
115 -0.558079 12 H s 113 0.527341 11 H s
9 0.372063 2 C px 39 0.368435 4 C px
101 0.365976 9 C px 86 0.327860 8 C px
Vector 67 Occ=0.000000D+00 E= 6.464634D-02
MO Center= -4.4D-02, 8.6D-02, 5.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.119971 9 C s 211 -0.896050 19 N s
49 -0.557177 5 H s 58 0.531762 6 C pz
2 -0.514278 1 H s 113 -0.510460 11 H s
86 -0.479159 8 C px 11 0.476197 2 C pz
115 -0.477028 12 H s 39 -0.412905 4 C px
Vector 68 Occ=0.000000D+00 E= 8.437645D-02
MO Center= 1.3D+00, -1.8D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.876439 9 C s 111 -1.255011 10 H s
113 -0.817733 11 H s 115 -0.820196 12 H s
166 -0.578489 16 N s 121 -0.575248 13 N s
70 -0.481481 7 C s 103 -0.459893 9 C pz
211 0.377538 19 N s 101 0.272968 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065375D-01
MO Center= 1.2D+00, 3.2D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.202941 11 H s 115 -1.200200 12 H s
101 0.895616 9 C px 55 0.780053 6 C s
85 -0.779526 8 C s 103 0.558054 9 C pz
121 0.537444 13 N s 166 -0.535096 16 N s
11 -0.312112 2 C pz 97 0.287242 9 C px
Vector 70 Occ=0.000000D+00 E= 1.159052D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.308620 1 H s 49 1.306090 5 H s
39 1.070866 4 C px 26 1.037615 3 C pz
211 -0.988457 19 N s 11 -0.905376 2 C pz
73 0.766294 7 C pz 86 0.705066 8 C px
24 -0.640153 3 C px 100 0.627233 9 C s
Vector 71 Occ=0.000000D+00 E= 1.289330D-01
MO Center= 1.3D+00, -2.3D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.322597 10 H s 102 1.175307 9 C py
113 -0.885814 11 H s 115 -0.887986 12 H s
70 0.717037 7 C s 98 0.414373 9 C py
72 -0.377937 7 C py 23 0.327447 3 C s
151 0.282686 15 O s 196 0.282231 18 O s
Vector 72 Occ=0.000000D+00 E= 1.346460D-01
MO Center= -3.6D-01, 6.5D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.212159 1 H s 49 -1.214021 5 H s
8 -1.099694 2 C s 38 1.099311 4 C s
55 -0.772030 6 C s 85 0.768710 8 C s
121 -0.763340 13 N s 166 0.766563 16 N s
39 -0.586893 4 C px 9 -0.435360 2 C px
Vector 73 Occ=0.000000D+00 E= 1.510313D-01
MO Center= 5.6D-01, 4.4D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.888008 7 C s 23 1.499433 3 C s
103 -0.954235 9 C pz 100 -0.859454 9 C s
85 -0.788355 8 C s 55 -0.784146 6 C s
41 -0.611336 4 C pz 101 0.575515 9 C px
111 -0.574189 10 H s 9 0.560353 2 C px
Vector 74 Occ=0.000000D+00 E= 1.800371D-01
MO Center= 3.4D-01, 3.0D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.835073 13 N s 166 -0.832913 16 N s
122 0.725116 13 N px 136 -0.678740 14 O s
181 0.676217 17 O s 24 0.666495 3 C px
38 0.541042 4 C s 169 0.541927 16 N pz
8 -0.537316 2 C s 167 0.515301 16 N px
Vector 75 Occ=0.000000D+00 E= 1.841990D-01
MO Center= -1.5D+00, 5.4D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.158971 19 N s 214 0.990396 19 N pz
70 0.913647 7 C s 226 -0.852318 20 O s
241 -0.853360 21 O s 26 0.790123 3 C pz
212 -0.612803 19 N px 242 -0.614912 21 O px
227 0.532958 20 O px 9 -0.513875 2 C px
Vector 76 Occ=0.000000D+00 E= 1.927099D-01
MO Center= 7.9D-01, -6.3D-03, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.143027 9 C s 122 0.735964 13 N px
8 0.723998 2 C s 38 0.724604 4 C s
166 0.700312 16 N s 121 0.696244 13 N s
58 -0.671131 6 C pz 169 -0.656842 16 N pz
196 -0.613960 18 O s 86 0.608587 8 C px
Vector 77 Occ=0.000000D+00 E= 2.021629D-01
MO Center= -2.0D-01, 8.8D-02, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.150423 2 C pz 55 -1.109781 6 C s
85 1.114877 8 C s 58 -1.102917 6 C pz
86 -1.062215 8 C px 39 0.935876 4 C px
8 -0.698084 2 C s 38 0.694369 4 C s
41 -0.691633 4 C pz 2 -0.674084 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107420D-01
MO Center= 3.4D-01, 1.0D-02, -5.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.829403 7 C pz 100 1.666442 9 C s
23 1.645881 3 C s 103 1.248237 9 C pz
71 -1.130927 7 C px 55 -1.035597 6 C s
85 -1.032292 8 C s 86 0.927040 8 C px
9 0.915807 2 C px 41 -0.897425 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.396094D-01
MO Center= 1.9D-01, 2.5D-02, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.174200 6 C s 85 -2.173991 8 C s
71 1.236210 7 C px 41 0.855085 4 C pz
24 0.804914 3 C px 73 0.760097 7 C pz
9 0.656360 2 C px 101 -0.631303 9 C px
11 -0.599481 2 C pz 113 -0.552476 11 H s
Vector 80 Occ=0.000000D+00 E= 2.523237D-01
MO Center= 9.0D-03, 1.1D-02, -1.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.859159 3 C s 55 -1.053436 6 C s
85 -1.050857 8 C s 41 -0.985550 4 C pz
9 0.832531 2 C px 70 -0.750832 7 C s
88 -0.704963 8 C pz 56 0.687277 6 C px
167 0.605015 16 N px 136 0.598212 14 O s
Vector 81 Occ=0.000000D+00 E= 2.636521D-01
MO Center= -3.2D-02, -4.3D-03, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.828854 13 N pz 212 -0.798656 19 N px
167 0.693316 16 N px 136 -0.685491 14 O s
181 0.685811 17 O s 151 0.653224 15 O s
196 -0.651796 18 O s 226 0.623148 20 O s
241 -0.622696 21 O s 168 -0.597272 16 N py
Vector 82 Occ=0.000000D+00 E= 3.550198D-01
MO Center= -2.2D-01, 8.7D-02, -6.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.202529 7 C px 26 2.921292 3 C pz
41 2.935375 4 C pz 88 -2.753904 8 C pz
56 -2.696759 6 C px 38 2.409971 4 C s
11 -2.349317 2 C pz 9 2.127067 2 C px
24 1.941227 3 C px 55 -1.572782 6 C s
Vector 83 Occ=0.000000D+00 E= 3.551838D-01
MO Center= 4.0D-01, 5.1D-02, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.460360 2 C s 73 3.057552 7 C pz
24 -2.901557 3 C px 58 -2.759849 6 C pz
38 2.736654 4 C s 9 -2.589306 2 C px
85 -2.557763 8 C s 23 -2.518832 3 C s
55 -2.391403 6 C s 86 2.353167 8 C px
Vector 84 Occ=0.000000D+00 E= 3.655845D-01
MO Center= 3.1D-01, 5.3D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.510177 7 C s 56 -2.247851 6 C px
73 2.029640 7 C pz 88 1.798799 8 C pz
23 -1.609626 3 C s 86 1.446296 8 C px
71 -1.267080 7 C px 9 -0.963891 2 C px
169 -0.944595 16 N pz 100 0.934991 9 C s
Vector 85 Occ=0.000000D+00 E= 3.710692D-01
MO Center= -5.3D-01, 7.7D-03, 8.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.483389 2 C s 38 -2.486652 4 C s
88 -1.478144 8 C pz 58 1.368304 6 C pz
71 -1.359262 7 C px 24 -1.307222 3 C px
212 1.037831 19 N px 56 -0.940877 6 C px
73 -0.858918 7 C pz 39 -0.833793 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150603D-01
MO Center= 1.3D-02, -1.7D-01, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.413089 7 C py 6 0.407941 2 C py
36 0.407739 4 C py 53 0.392006 6 C py
83 0.392464 8 C py 21 0.358996 3 C py
70 0.322994 7 C s 40 -0.304975 4 C py
87 -0.303987 8 C py 10 -0.300422 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258981D-01
MO Center= 4.2D-02, 2.2D-01, -5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.021956 7 C s 73 0.572604 7 C pz
55 0.541260 6 C s 85 0.540676 8 C s
122 0.529987 13 N px 86 0.507569 8 C px
169 -0.500536 16 N pz 23 0.495759 3 C s
51 -0.491964 6 C s 81 -0.492082 8 C s
Vector 88 Occ=0.000000D+00 E= 4.326518D-01
MO Center= 6.4D-01, -1.3D-01, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.271575 8 C px 55 1.237274 6 C s
58 -1.227112 6 C pz 85 -1.217173 8 C s
122 -1.052993 13 N px 169 -0.896502 16 N pz
167 -0.582133 16 N px 101 -0.457697 9 C px
71 0.424365 7 C px 56 -0.409970 6 C px
Vector 89 Occ=0.000000D+00 E= 4.364440D-01
MO Center= -7.9D-01, -7.9D-03, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784491 3 C pz 214 1.259417 19 N pz
24 -1.104599 3 C px 23 0.895126 3 C s
38 0.869799 4 C s 8 0.861196 2 C s
212 -0.779495 19 N px 85 -0.679285 8 C s
55 -0.654566 6 C s 39 0.634201 4 C px
Vector 90 Occ=0.000000D+00 E= 4.597919D-01
MO Center= 4.9D-01, 1.5D-01, -7.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.853127 9 C py 98 -0.422760 9 C py
21 0.387498 3 C py 68 -0.346815 7 C py
10 -0.314773 2 C py 110 0.310807 10 H s
36 0.304289 4 C py 40 -0.302870 4 C py
6 0.300969 2 C py 25 -0.289070 3 C py
Vector 91 Occ=0.000000D+00 E= 4.734979D-01
MO Center= 3.5D-01, -6.6D-02, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.099434 2 C s 38 1.101857 4 C s
11 -0.984518 2 C pz 55 -0.957540 6 C s
85 -0.961001 8 C s 39 0.837860 4 C px
70 0.825004 7 C s 86 0.800042 8 C px
26 0.759781 3 C pz 58 -0.686871 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.855465D-01
MO Center= -1.1D-01, -1.9D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.590310 2 C py 40 -0.589976 4 C py
6 -0.530037 2 C py 36 0.527037 4 C py
53 0.376196 6 C py 83 -0.373657 8 C py
168 -0.358190 16 N py 123 0.344795 13 N py
88 -0.332483 8 C pz 58 0.304387 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.056581D-01
MO Center= 1.8D-01, -1.0D-02, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.538820 6 C px 88 1.343903 8 C pz
9 -1.017336 2 C px 41 -0.952400 4 C pz
71 0.953593 7 C px 101 -0.840926 9 C px
24 -0.760709 3 C px 86 0.760266 8 C px
8 0.666287 2 C s 38 -0.662361 4 C s
Vector 94 Occ=0.000000D+00 E= 5.313867D-01
MO Center= -7.0D-02, -6.1D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006806 3 C s 85 0.773269 8 C s
55 0.768039 6 C s 70 -0.735509 7 C s
8 -0.533372 2 C s 38 -0.533860 4 C s
82 -0.491458 8 C px 54 0.449191 6 C pz
22 -0.438039 3 C pz 102 -0.386564 9 C py
Vector 95 Occ=0.000000D+00 E= 5.356381D-01
MO Center= -3.5D-01, 1.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.512561 7 C px 88 1.194073 8 C pz
56 1.110027 6 C px 73 0.936379 7 C pz
24 -0.913893 3 C px 101 -0.758761 9 C px
9 -0.591208 2 C px 41 -0.574843 4 C pz
26 -0.564360 3 C pz 55 0.479244 6 C s
Vector 96 Occ=0.000000D+00 E= 5.385671D-01
MO Center= -1.6D-01, 1.7D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.709358 9 C py 25 0.532586 3 C py
57 -0.484982 6 C py 87 -0.479650 8 C py
21 -0.472832 3 C py 23 0.458907 3 C s
213 0.407371 19 N py 209 -0.390969 19 N py
70 -0.357655 7 C s 83 0.352791 8 C py
Vector 97 Occ=0.000000D+00 E= 5.558251D-01
MO Center= 7.5D-02, -3.4D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.665581 2 C py 55 -0.658302 6 C s
85 0.658613 8 C s 40 -0.654530 4 C py
87 -0.623688 8 C py 57 0.610264 6 C py
71 -0.426210 7 C px 24 -0.403475 3 C px
36 0.399262 4 C py 6 -0.388115 2 C py
Vector 98 Occ=0.000000D+00 E= 5.713287D-01
MO Center= 2.0D-01, 6.4D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 -0.938373 16 N py 25 0.928582 3 C py
123 -0.903722 13 N py 10 -0.730626 2 C py
40 -0.719602 4 C py 124 -0.675919 13 N pz
70 0.654457 7 C s 72 0.590978 7 C py
167 0.580302 16 N px 151 -0.560994 15 O s
Vector 99 Occ=0.000000D+00 E= 6.066201D-01
MO Center= 8.1D-01, -4.1D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.603114 7 C px 56 1.696746 6 C px
101 -1.661327 9 C px 73 1.605070 7 C pz
88 1.565475 8 C pz 85 -1.210234 8 C s
55 1.181967 6 C s 103 -1.024160 9 C pz
9 -0.884916 2 C px 24 -0.886460 3 C px
Vector 100 Occ=0.000000D+00 E= 6.082913D-01
MO Center= 1.6D-01, 5.0D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.603085 3 C s 41 -1.222350 4 C pz
70 -1.214777 7 C s 9 1.158270 2 C px
56 1.032976 6 C px 122 -0.928397 13 N px
169 0.923631 16 N pz 88 -0.906955 8 C pz
55 -0.723790 6 C s 214 0.698442 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.271211D-01
MO Center= 5.1D-01, 7.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001317 13 N px 24 0.940756 3 C px
71 0.855300 7 C px 58 -0.822746 6 C pz
167 -0.806716 16 N px 9 0.762730 2 C px
86 -0.730733 8 C px 169 -0.705685 16 N pz
41 0.663238 4 C pz 55 0.643112 6 C s
Vector 102 Occ=0.000000D+00 E= 6.308390D-01
MO Center= -3.3D-01, 2.0D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -1.148548 7 C s 88 -1.075013 8 C pz
56 1.048095 6 C px 11 -0.806326 2 C pz
41 -0.738049 4 C pz 102 -0.739385 9 C py
168 0.707986 16 N py 55 -0.688916 6 C s
85 -0.690153 8 C s 123 0.685997 13 N py
Vector 103 Occ=0.000000D+00 E= 6.339534D-01
MO Center= -3.5D-01, -1.6D-01, 5.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.826620 7 C s 211 0.765148 19 N s
103 -0.710513 9 C pz 214 0.681174 19 N pz
73 -0.634047 7 C pz 39 0.478150 4 C px
101 0.458240 9 C px 11 -0.444932 2 C pz
23 -0.436262 3 C s 212 -0.433462 19 N px
Vector 104 Occ=0.000000D+00 E= 6.516571D-01
MO Center= 7.2D-01, -4.6D-02, -1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.571888 7 C pz 103 1.230224 9 C pz
71 -0.978073 7 C px 101 -0.764803 9 C px
56 -0.736054 6 C px 88 0.731512 8 C pz
55 -0.727584 6 C s 85 -0.728618 8 C s
211 0.557397 19 N s 66 0.523097 7 C s
Vector 105 Occ=0.000000D+00 E= 6.860432D-01
MO Center= -3.2D-01, -5.4D-02, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.789972 4 C s 8 1.779044 2 C s
24 -1.750128 3 C px 212 1.611934 19 N px
58 1.333748 6 C pz 39 -1.323652 4 C px
124 1.282021 13 N pz 168 -1.123364 16 N py
88 -1.106572 8 C pz 26 -1.088933 3 C pz
Vector 106 Occ=0.000000D+00 E= 6.917742D-01
MO Center= -2.1D-01, 2.9D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.718405 7 C s 88 2.522037 8 C pz
56 -2.438791 6 C px 124 -1.623810 13 N pz
8 -1.614001 2 C s 38 -1.607246 4 C s
211 1.428162 19 N s 11 1.304583 2 C pz
167 1.295762 16 N px 41 1.266739 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.995625D-01
MO Center= -5.1D-01, 5.9D-02, 8.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.136398 3 C px 212 -1.709609 19 N px
26 1.320057 3 C pz 9 1.147478 2 C px
214 -1.058080 19 N pz 8 -0.999604 2 C s
38 0.996554 4 C s 41 0.974699 4 C pz
168 -0.920167 16 N py 123 0.905756 13 N py
Vector 108 Occ=0.000000D+00 E= 7.038399D-01
MO Center= -1.8D-01, -5.7D-02, 2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.360970 3 C py 72 1.302731 7 C py
23 1.281925 3 C s 57 -0.917717 6 C py
40 0.910183 4 C py 10 0.873463 2 C py
87 -0.872026 8 C py 70 -0.731606 7 C s
102 -0.710962 9 C py 41 -0.703284 4 C pz
Vector 109 Occ=0.000000D+00 E= 7.142807D-01
MO Center= -8.6D-02, -8.3D-02, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.814167 7 C py 87 0.807843 8 C py
57 0.800264 6 C py 213 0.750826 19 N py
102 0.725113 9 C py 25 -0.661045 3 C py
111 0.581196 10 H s 123 -0.514767 13 N py
168 -0.488682 16 N py 55 0.461587 6 C s
Vector 110 Occ=0.000000D+00 E= 7.186585D-01
MO Center= 1.4D-01, 1.5D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.686397 8 C pz 24 1.598490 3 C px
56 -1.425532 6 C px 41 1.120356 4 C pz
55 0.967043 6 C s 124 0.949214 13 N pz
11 -0.923651 2 C pz 26 0.918780 3 C pz
58 0.867054 6 C pz 85 -0.857633 8 C s
Vector 111 Occ=0.000000D+00 E= 7.197213D-01
MO Center= -6.6D-01, 2.1D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.581850 3 C s 39 -2.752637 4 C px
11 2.205042 2 C pz 86 -2.015769 8 C px
70 -1.908998 7 C s 73 -1.866866 7 C pz
9 1.815090 2 C px 85 1.776021 8 C s
55 1.703215 6 C s 2 -1.611440 1 H s
Vector 112 Occ=0.000000D+00 E= 7.333905D-01
MO Center= 4.6D-01, 5.1D-03, -7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.254032 6 C s 85 -2.241050 8 C s
71 1.753009 7 C px 8 -1.556926 2 C s
38 1.549456 4 C s 88 1.347814 8 C pz
24 1.143916 3 C px 73 1.079245 7 C pz
124 -1.060168 13 N pz 58 -1.011109 6 C pz
Vector 113 Occ=0.000000D+00 E= 7.583709D-01
MO Center= 9.3D-01, -5.0D-01, -1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.617978 6 C s 85 1.432351 8 C s
11 1.293414 2 C pz 26 -1.048848 3 C pz
39 -1.024533 4 C px 211 0.913819 19 N s
70 -0.862540 7 C s 102 -0.838760 9 C py
2 -0.813409 1 H s 124 0.815405 13 N pz
Vector 114 Occ=0.000000D+00 E= 7.594517D-01
MO Center= -5.5D-01, 1.0D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.761339 8 C s 9 1.718399 2 C px
55 1.592568 6 C s 39 1.326694 4 C px
212 1.304788 19 N px 121 1.291270 13 N s
41 1.245936 4 C pz 166 -1.234077 16 N s
49 1.208934 5 H s 86 -1.133888 8 C px
Vector 115 Occ=0.000000D+00 E= 7.856549D-01
MO Center= 7.2D-02, 1.6D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.243747 2 C pz 55 2.190209 6 C s
85 2.197412 8 C s 39 -2.151478 4 C px
26 -1.795676 3 C pz 211 1.421515 19 N s
2 -1.254982 1 H s 49 -1.256564 5 H s
86 -1.207855 8 C px 58 1.187067 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.979197D-01
MO Center= 6.0D-01, -1.8D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.782876 3 C px 166 0.674616 16 N s
55 0.668303 6 C s 121 -0.670262 13 N s
85 -0.659538 8 C s 11 -0.574922 2 C pz
183 0.563595 17 O py 153 0.549759 15 O py
198 -0.550556 18 O py 138 -0.528575 14 O py
Vector 117 Occ=0.000000D+00 E= 8.110029D-01
MO Center= 2.9D-01, -1.0D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.771669 3 C s 39 -1.657672 4 C px
86 -1.656053 8 C px 73 -1.602888 7 C pz
11 1.305369 2 C pz 56 1.255041 6 C px
58 1.255967 6 C pz 70 -1.253269 7 C s
26 -1.153243 3 C pz 9 1.080255 2 C px
Vector 118 Occ=0.000000D+00 E= 8.227137D-01
MO Center= 1.2D-01, 2.0D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.844810 3 C s 70 -1.811840 7 C s
56 1.202618 6 C px 88 -1.186121 8 C pz
9 0.991235 2 C px 111 0.908930 10 H s
41 -0.899448 4 C pz 73 -0.663918 7 C pz
211 0.617617 19 N s 242 -0.552455 21 O px
Vector 119 Occ=0.000000D+00 E= 8.444369D-01
MO Center= 6.0D-01, 1.2D-01, -9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.111782 3 C px 55 1.906323 6 C s
85 -1.901263 8 C s 41 1.718844 4 C pz
9 1.622582 2 C px 8 -1.312639 2 C s
26 1.306341 3 C pz 38 1.299727 4 C s
124 -1.013485 13 N pz 167 -0.938685 16 N px
Vector 120 Occ=0.000000D+00 E= 8.570509D-01
MO Center= 1.9D-01, -7.6D-02, -2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.700046 7 C s 100 -1.544920 9 C s
23 -1.228427 3 C s 88 0.950517 8 C pz
38 -0.870726 4 C s 8 -0.860247 2 C s
58 0.825390 6 C pz 56 -0.666704 6 C px
41 0.645642 4 C pz 66 -0.635346 7 C s
Vector 121 Occ=0.000000D+00 E= 8.640667D-01
MO Center= -1.2D+00, 5.3D-02, 2.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.698192 20 O py 243 -0.697559 21 O py
224 -0.571571 20 O py 239 0.571218 21 O py
88 -0.372518 8 C pz 123 0.364094 13 N py
168 -0.364316 16 N py 85 -0.356644 8 C s
55 0.349647 6 C s 56 -0.329440 6 C px
Vector 122 Occ=0.000000D+00 E= 8.766881D-01
MO Center= 4.4D-01, -1.4D-01, -9.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.116880 7 C s 100 -1.080239 9 C s
23 1.063068 3 C s 124 -1.052484 13 N pz
168 -0.944251 16 N py 181 0.925214 17 O s
167 0.896518 16 N px 136 0.877941 14 O s
123 -0.869088 13 N py 88 0.850072 8 C pz
Vector 123 Occ=0.000000D+00 E= 8.778562D-01
MO Center= 3.7D-01, 6.7D-02, -4.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.388407 4 C s 8 1.329827 2 C s
56 -0.843957 6 C px 88 -0.716640 8 C pz
4 -0.647462 2 C s 34 0.630070 4 C s
71 -0.605795 7 C px 121 -0.537779 13 N s
166 0.534898 16 N s 115 -0.514359 12 H s
Vector 124 Occ=0.000000D+00 E= 8.881116D-01
MO Center= 1.9D-01, -1.0D-02, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.228427 8 C pz 56 1.788329 6 C px
71 1.686129 7 C px 58 -1.340832 6 C pz
8 -1.201654 2 C s 38 1.189002 4 C s
11 1.097301 2 C pz 73 1.034304 7 C pz
124 -0.995836 13 N pz 168 0.969157 16 N py
Vector 125 Occ=0.000000D+00 E= 8.919918D-01
MO Center= 8.3D-01, -7.6D-02, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.246775 3 C s 100 1.093850 9 C s
9 0.928486 2 C px 70 0.905659 7 C s
41 -0.815719 4 C pz 113 -0.818992 11 H s
115 -0.812632 12 H s 181 0.649833 17 O s
136 0.634280 14 O s 103 -0.627205 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.116307D-01
MO Center= -8.6D-01, 1.9D-01, 1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.655378 19 N s 23 1.392626 3 C s
41 -0.982839 4 C pz 85 -0.970397 8 C s
55 -0.920724 6 C s 241 -0.855684 21 O s
226 -0.835199 20 O s 9 0.757570 2 C px
73 0.724711 7 C pz 227 0.622850 20 O px
Vector 127 Occ=0.000000D+00 E= 9.127438D-01
MO Center= -1.4D-01, 1.3D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.996663 7 C px 88 2.733560 8 C pz
56 2.112911 6 C px 58 -1.858105 6 C pz
73 1.833407 7 C pz 11 1.622683 2 C pz
41 -1.573541 4 C pz 24 -1.181218 3 C px
55 1.107378 6 C s 85 -1.062253 8 C s
Vector 128 Occ=0.000000D+00 E= 9.215219D-01
MO Center= -1.6D+00, -1.8D-02, 2.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.145510 19 N py 243 -0.933879 21 O py
228 -0.916349 20 O py 85 0.736365 8 C s
55 0.728753 6 C s 11 0.624040 2 C pz
239 0.532730 21 O py 224 0.526785 20 O py
39 -0.498069 4 C px 25 -0.483504 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601049D-01
MO Center= 3.4D-01, 2.6D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.364303 9 C s 11 -1.007555 2 C pz
39 0.953022 4 C px 214 0.786863 19 N pz
124 0.741483 13 N pz 166 -0.732919 16 N s
121 -0.728022 13 N s 55 -0.716185 6 C s
85 -0.716036 8 C s 151 0.690254 15 O s
Vector 130 Occ=0.000000D+00 E= 9.805014D-01
MO Center= -4.8D-01, 1.6D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.934660 7 C s 86 1.589547 8 C px
39 1.542846 4 C px 26 1.413568 3 C pz
73 1.398768 7 C pz 11 -1.281101 2 C pz
100 -1.276139 9 C s 55 -1.216412 6 C s
58 -1.208145 6 C pz 85 -1.214146 8 C s
Vector 131 Occ=0.000000D+00 E= 9.917718D-01
MO Center= 3.6D-01, 1.9D-01, -5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.159449 9 C s 122 0.975039 13 N px
96 -0.778392 9 C s 169 -0.777847 16 N pz
226 0.756623 20 O s 241 0.752210 21 O s
214 -0.733469 19 N pz 11 0.727747 2 C pz
113 -0.688725 11 H s 115 -0.687766 12 H s
Vector 132 Occ=0.000000D+00 E= 9.959466D-01
MO Center= 4.0D-01, -1.8D-01, -6.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.648820 8 C s 55 2.635627 6 C s
71 1.899820 7 C px 73 1.185533 7 C pz
88 0.871925 8 C pz 58 -0.789012 6 C pz
8 0.652672 2 C s 38 -0.647466 4 C s
51 -0.601863 6 C s 81 0.600486 8 C s
Vector 133 Occ=0.000000D+00 E= 1.001280D+00
MO Center= -1.8D-01, 3.2D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.739041 6 C s 85 -1.730138 8 C s
11 -1.516454 2 C pz 8 -1.365841 2 C s
38 1.363963 4 C s 24 1.239562 3 C px
39 -1.202312 4 C px 49 -1.161118 5 H s
2 1.153910 1 H s 41 1.019964 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.019874D+00
MO Center= 3.9D-01, -7.7D-02, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.329468 8 C pz 56 1.965247 6 C px
71 1.377527 7 C px 121 1.332149 13 N s
166 -1.314704 16 N s 58 -1.293981 6 C pz
8 -1.137171 2 C s 38 1.134561 4 C s
151 -1.040482 15 O s 196 1.043815 18 O s
Vector 135 Occ=0.000000D+00 E= 1.028219D+00
MO Center= 6.8D-01, -2.8D-01, -1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.145941 7 C s 23 0.993373 3 C s
88 0.909712 8 C pz 39 -0.891931 4 C px
58 0.853602 6 C pz 8 -0.771331 2 C s
38 -0.771791 4 C s 124 -0.771498 13 N pz
9 0.749274 2 C px 166 -0.713506 16 N s
Vector 136 Occ=0.000000D+00 E= 1.036658D+00
MO Center= 5.2D-01, -2.4D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.713383 9 C s 73 2.330870 7 C pz
23 -2.134605 3 C s 56 -1.737240 6 C px
86 1.587328 8 C px 71 -1.503432 7 C px
88 1.177397 8 C pz 9 -1.056752 2 C px
70 1.048115 7 C s 102 0.963992 9 C py
Vector 137 Occ=0.000000D+00 E= 1.044739D+00
MO Center= 9.5D-02, 6.7D-02, -1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.606924 8 C pz 71 2.576702 7 C px
56 2.153408 6 C px 8 -1.970912 2 C s
38 1.962290 4 C s 73 1.627225 7 C pz
58 -1.426358 6 C pz 169 1.027499 16 N pz
122 0.971268 13 N px 41 -0.811530 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.063083D+00
MO Center= 4.4D-01, -2.1D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.435351 2 C s 38 -1.436673 4 C s
166 -1.372196 16 N s 121 1.360803 13 N s
167 1.085465 16 N px 181 1.005029 17 O s
136 -0.994792 14 O s 55 0.975228 6 C s
85 -0.979874 8 C s 71 0.950631 7 C px
Vector 139 Occ=0.000000D+00 E= 1.088658D+00
MO Center= 4.2D-01, -6.9D-02, -7.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.373691 7 C s 38 -3.324006 4 C s
8 -3.242035 2 C s 88 2.935875 8 C pz
56 -2.503374 6 C px 23 1.770429 3 C s
58 1.626369 6 C pz 196 -1.264805 18 O s
151 -1.184438 15 O s 100 -1.174665 9 C s
Vector 140 Occ=0.000000D+00 E= 1.090471D+00
MO Center= -4.6D-02, -6.0D-02, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.204829 13 N s 166 -1.113566 16 N s
86 -0.880382 8 C px 8 -0.846371 2 C s
58 -0.821213 6 C pz 151 -0.776472 15 O s
136 -0.642111 14 O s 181 0.640154 17 O s
196 0.643253 18 O s 41 0.628581 4 C pz
Vector 141 Occ=0.000000D+00 E= 1.100152D+00
MO Center= -4.5D-02, 8.9D-02, 7.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.415652 13 N s 166 -2.408625 16 N s
86 2.335373 8 C px 58 -1.883214 6 C pz
122 1.818769 13 N px 169 -1.506335 16 N pz
56 -1.432581 6 C px 214 1.328636 19 N pz
55 1.279467 6 C s 85 1.278454 8 C s
Vector 142 Occ=0.000000D+00 E= 1.156388D+00
MO Center= -4.8D-01, 1.0D-01, 7.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.217427 8 C pz 56 -5.047784 6 C px
41 4.795296 4 C pz 24 4.323184 3 C px
9 4.023695 2 C px 71 -3.657464 7 C px
26 2.650218 3 C pz 11 -2.547999 2 C pz
73 -2.300102 7 C pz 58 1.691877 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.162913D+00
MO Center= -2.1D-01, -7.2D-02, 4.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.611289 3 C s 85 -2.059970 8 C s
55 -1.967016 6 C s 121 1.763148 13 N s
214 1.712356 19 N pz 166 1.650524 16 N s
9 1.551815 2 C px 88 -1.391247 8 C pz
73 1.318800 7 C pz 211 -1.316693 19 N s
Vector 144 Occ=0.000000D+00 E= 1.177617D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.057195 7 C px 88 2.987197 8 C pz
58 -2.783929 6 C pz 55 2.692736 6 C s
85 -2.672737 8 C s 166 -2.653795 16 N s
121 2.627267 13 N s 56 1.925518 6 C px
73 1.876671 7 C pz 9 -1.826804 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184301D+00
MO Center= -1.1D+00, 1.4D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.260806 3 C s 55 -0.868397 6 C s
85 -0.817761 8 C s 211 -0.740247 19 N s
219 -0.743108 19 N dyz 70 0.713936 7 C s
214 0.669540 19 N pz 9 0.646626 2 C px
73 0.641570 7 C pz 31 0.637601 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.219172D+00
MO Center= 1.6D-01, 6.6D-02, -2.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.540485 3 C s 121 -2.247736 13 N s
166 -2.241190 16 N s 70 1.850109 7 C s
136 1.853825 14 O s 181 1.852775 17 O s
8 -1.828581 2 C s 38 -1.836843 4 C s
73 1.727664 7 C pz 151 1.543247 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248772D+00
MO Center= -4.3D-01, 4.2D-02, 7.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.720867 3 C px 8 4.302976 2 C s
38 -4.300751 4 C s 26 -2.914509 3 C pz
41 -1.772511 4 C pz 9 -1.696092 2 C px
212 1.544238 19 N px 214 0.960671 19 N pz
85 -0.901313 8 C s 55 0.892754 6 C s
Vector 148 Occ=0.000000D+00 E= 1.276286D+00
MO Center= 5.4D-02, -8.2D-03, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.656711 6 C s 85 -2.654193 8 C s
39 -2.409724 4 C px 86 2.137766 8 C px
56 2.084719 6 C px 166 2.045446 16 N s
121 -2.024618 13 N s 11 -1.920445 2 C pz
8 1.729655 2 C s 38 -1.712392 4 C s
Vector 149 Occ=0.000000D+00 E= 1.287417D+00
MO Center= -1.2D+00, 9.4D-03, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.102869 2 C s 38 -1.099807 4 C s
86 0.996576 8 C px 58 0.786181 6 C pz
216 -0.772707 19 N dxy 24 -0.755254 3 C px
166 0.756608 16 N s 121 -0.752027 13 N s
56 0.674327 6 C px 39 -0.649941 4 C px
Vector 150 Occ=0.000000D+00 E= 1.297090D+00
MO Center= 2.1D-01, 1.9D-02, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.191035 9 C s 211 -2.379634 19 N s
23 2.127847 3 C s 73 2.068801 7 C pz
26 1.790520 3 C pz 71 -1.276268 7 C px
151 1.260877 15 O s 196 1.250824 18 O s
214 1.127331 19 N pz 24 -1.111482 3 C px
Vector 151 Occ=0.000000D+00 E= 1.319915D+00
MO Center= 2.7D-01, 4.8D-02, -3.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.700120 19 N s 26 -2.153906 3 C pz
24 1.315559 3 C px 39 -1.293695 4 C px
11 1.100584 2 C pz 88 -0.712355 8 C pz
9 0.691372 2 C px 56 0.626277 6 C px
226 -0.566552 20 O s 241 -0.564479 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332266D+00
MO Center= 1.2D-01, 8.2D-02, -5.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.852279 4 C s 8 2.777566 2 C s
24 -1.567696 3 C px 55 1.547479 6 C s
88 -1.532621 8 C pz 166 -1.513282 16 N s
56 -1.278035 6 C px 26 -1.164802 3 C pz
85 -0.947793 8 C s 151 -0.938803 15 O s
Vector 153 Occ=0.000000D+00 E= 1.332818D+00
MO Center= 7.9D-01, -7.5D-02, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.298073 7 C s 85 -1.767989 8 C s
121 1.725436 13 N s 181 -1.431984 17 O s
136 -1.348875 14 O s 55 -1.291634 6 C s
166 1.237382 16 N s 100 1.103542 9 C s
56 -1.005936 6 C px 58 0.916101 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341854D+00
MO Center= -6.6D-01, 6.5D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.022278 4 C s 8 1.015341 2 C s
58 0.718356 6 C pz 86 0.596613 8 C px
43 0.582825 4 C dxy 28 -0.576513 3 C dxy
13 0.559397 2 C dxy 24 -0.495732 3 C px
88 -0.414021 8 C pz 216 0.408580 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.379981D+00
MO Center= -1.6D-01, 5.9D-02, 2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.279648 7 C s 26 -4.057679 3 C pz
211 3.680408 19 N s 56 -2.930798 6 C px
24 2.519945 3 C px 73 2.449093 7 C pz
88 2.251184 8 C pz 8 -2.102338 2 C s
38 -2.094474 4 C s 86 2.101038 8 C px
Vector 156 Occ=0.000000D+00 E= 1.391004D+00
MO Center= 1.4D-01, -1.9D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.778885 2 C s 38 -3.778200 4 C s
24 -3.034744 3 C px 136 1.971927 14 O s
181 -1.966734 17 O s 26 -1.884994 3 C pz
9 -1.836654 2 C px 121 -1.723012 13 N s
166 1.708940 16 N s 41 -1.495823 4 C pz
Vector 157 Occ=0.000000D+00 E= 1.434571D+00
MO Center= 4.5D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.762778 8 C px 58 3.245089 6 C pz
151 -2.463191 15 O s 196 2.463951 18 O s
8 2.182689 2 C s 38 -2.183852 4 C s
122 2.041412 13 N px 56 1.994716 6 C px
169 1.882455 16 N pz 39 -1.836178 4 C px
Vector 158 Occ=0.000000D+00 E= 1.454903D+00
MO Center= -6.3D-01, -1.0D-02, 1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.242114 3 C s 211 -3.197862 19 N s
226 2.873300 20 O s 241 2.865243 21 O s
100 -2.416585 9 C s 9 1.779966 2 C px
41 -1.693410 4 C pz 8 -1.536475 2 C s
38 -1.519632 4 C s 73 -1.497355 7 C pz
Vector 159 Occ=0.000000D+00 E= 1.492780D+00
MO Center= 2.9D-01, 1.3D-02, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.267583 8 C pz 124 -2.851281 13 N pz
136 2.791381 14 O s 181 -2.756021 17 O s
58 -2.580304 6 C pz 8 -2.558009 2 C s
38 2.547842 4 C s 167 -2.438960 16 N px
56 2.327714 6 C px 196 2.324115 18 O s
Vector 160 Occ=0.000000D+00 E= 1.503846D+00
MO Center= 5.9D-01, 1.7D-02, -9.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.295339 9 C s 73 3.147422 7 C pz
70 -2.958635 7 C s 181 -2.743161 17 O s
136 -2.715682 14 O s 58 -2.540538 6 C pz
71 -1.946414 7 C px 86 1.946826 8 C px
167 -1.856164 16 N px 88 -1.706827 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541586D+00
MO Center= 5.8D-01, -9.7D-02, -9.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.830983 7 C s 56 -3.440596 6 C px
88 2.943134 8 C pz 73 2.319722 7 C pz
151 -2.322948 15 O s 196 -2.310443 18 O s
55 -2.105108 6 C s 85 -2.104177 8 C s
124 -1.956933 13 N pz 86 1.823201 8 C px
Vector 162 Occ=0.000000D+00 E= 1.564761D+00
MO Center= -1.6D-01, -7.2D-02, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.494591 3 C s 100 2.052347 9 C s
211 -1.911112 19 N s 8 -1.461727 2 C s
38 -1.454405 4 C s 73 1.320210 7 C pz
226 1.300831 20 O s 241 1.295420 21 O s
26 -0.828379 3 C pz 71 -0.799205 7 C px
Vector 163 Occ=0.000000D+00 E= 1.596663D+00
MO Center= -1.1D+00, 5.8D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.964560 3 C px 212 -5.149556 19 N px
8 -5.045429 2 C s 38 5.017241 4 C s
226 4.682457 20 O s 241 -4.689474 21 O s
26 3.681978 3 C pz 214 -3.183554 19 N pz
9 2.263751 2 C px 41 2.155443 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603285D+00
MO Center= -1.2D+00, 6.1D-02, 1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.980942 4 C s 8 0.931622 2 C s
249 -0.801916 21 O dyz 231 0.690242 20 O dxy
25 -0.658352 3 C py 88 -0.646493 8 C pz
23 -0.633497 3 C s 181 -0.604902 17 O s
136 -0.598423 14 O s 124 0.533323 13 N pz
Vector 165 Occ=0.000000D+00 E= 1.613943D+00
MO Center= 9.1D-02, 5.8D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.530596 2 C s 38 4.510177 4 C s
55 -3.941150 6 C s 85 -3.928441 8 C s
23 -3.606442 3 C s 58 -2.774984 6 C pz
11 -2.531160 2 C pz 39 2.530809 4 C px
86 2.236719 8 C px 151 1.946928 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619553D+00
MO Center= 7.0D-02, -1.4D-02, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.112895 3 C px 38 1.111140 4 C s
8 -0.920163 2 C s 26 0.744273 3 C pz
212 -0.583141 19 N px 71 0.486719 7 C px
85 -0.402511 8 C s 226 0.390498 20 O s
58 -0.387345 6 C pz 214 -0.379022 19 N pz
Vector 167 Occ=0.000000D+00 E= 1.624987D+00
MO Center= 6.3D-02, 3.6D-02, -1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.101258 6 C s 85 2.096502 8 C s
211 1.858168 19 N s 73 -1.663810 7 C pz
23 1.506608 3 C s 8 -1.487887 2 C s
38 -1.482921 4 C s 100 -1.398573 9 C s
70 -1.322498 7 C s 86 -1.253377 8 C px
Vector 168 Occ=0.000000D+00 E= 1.648946D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.213145 3 C px 38 1.458688 4 C s
8 -1.438338 2 C s 26 1.368671 3 C pz
41 1.057586 4 C pz 121 -0.860868 13 N s
166 0.849655 16 N s 11 -0.827525 2 C pz
212 -0.822484 19 N px 9 0.771687 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661628D+00
MO Center= 3.1D-01, 2.7D-02, -3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.211939 7 C px 56 2.113634 6 C px
55 1.396732 6 C s 88 1.379304 8 C pz
169 1.251297 16 N pz 181 -1.240694 17 O s
166 1.206323 16 N s 100 -1.181780 9 C s
196 1.159491 18 O s 8 -0.902938 2 C s
Vector 170 Occ=0.000000D+00 E= 1.661945D+00
MO Center= 3.2D-01, -5.0D-02, -6.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.722853 7 C pz 100 3.993764 9 C s
85 -2.845084 8 C s 86 2.824316 8 C px
55 -2.501521 6 C s 71 -2.389424 7 C px
58 -2.138149 6 C pz 70 1.634717 7 C s
38 1.350068 4 C s 121 -1.347692 13 N s
Vector 171 Occ=0.000000D+00 E= 1.689137D+00
MO Center= 2.8D-01, 2.7D-01, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.340544 6 C s 85 -4.336460 8 C s
8 3.946106 2 C s 38 3.943586 4 C s
70 3.675888 7 C s 23 -3.285906 3 C s
39 2.587118 4 C px 73 2.461142 7 C pz
11 -2.428116 2 C pz 86 2.282168 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705929D+00
MO Center= -1.8D+00, 4.8D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194670 21 O dyz 231 1.144810 20 O dxy
234 -0.375481 20 O dyz 56 0.308687 6 C px
88 0.310130 8 C pz 38 0.208109 4 C s
8 -0.203403 2 C s 121 -0.193321 13 N s
166 0.192059 16 N s 246 0.176158 21 O dxy
Vector 173 Occ=0.000000D+00 E= 1.723083D+00
MO Center= 5.4D-01, -1.0D-01, -9.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.328932 3 C px 41 1.096613 4 C pz
9 0.885967 2 C px 212 -0.884912 19 N px
241 -0.836057 21 O s 226 0.805918 20 O s
26 0.792800 3 C pz 88 -0.716332 8 C pz
85 -0.607683 8 C s 11 -0.603345 2 C pz
Vector 174 Occ=0.000000D+00 E= 1.724358D+00
MO Center= 5.7D-01, -1.7D-01, -8.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.279795 7 C s 56 -1.926516 6 C px
88 1.659076 8 C pz 73 1.560205 7 C pz
211 1.485407 19 N s 55 -1.278519 6 C s
85 -1.265826 8 C s 86 1.063231 8 C px
71 -0.924780 7 C px 23 -0.817243 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738232D+00
MO Center= 3.5D-01, 3.9D-02, -5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.459032 7 C px 241 1.171977 21 O s
212 1.164010 19 N px 226 -1.163794 20 O s
24 -0.991139 3 C px 136 0.935749 14 O s
58 -0.930370 6 C pz 181 -0.934786 17 O s
151 -0.923940 15 O s 196 0.926569 18 O s
Vector 176 Occ=0.000000D+00 E= 1.769773D+00
MO Center= -5.4D-01, 1.1D-01, 7.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.943472 4 C s 8 2.725064 2 C s
24 -1.900824 3 C px 58 1.434377 6 C pz
86 1.441490 8 C px 26 -1.321836 3 C pz
39 -1.131235 4 C px 55 1.106961 6 C s
85 -1.013643 8 C s 9 -0.940030 2 C px
Vector 177 Occ=0.000000D+00 E= 1.770771D+00
MO Center= 7.5D-01, -2.6D-01, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.803956 9 C s 23 2.405799 3 C s
70 -2.163497 7 C s 8 -2.075890 2 C s
38 -1.637263 4 C s 26 -1.573085 3 C pz
39 -1.482548 4 C px 73 1.397117 7 C pz
11 1.308027 2 C pz 24 1.193091 3 C px
Vector 178 Occ=0.000000D+00 E= 1.800497D+00
MO Center= -1.7D-02, 3.6D-02, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.658453 2 C s 38 7.684023 4 C s
55 -7.399943 6 C s 85 -7.409394 8 C s
23 -6.864307 3 C s 26 5.507690 3 C pz
39 5.327547 4 C px 73 5.125007 7 C pz
11 -4.853608 2 C pz 70 4.377647 7 C s
Vector 179 Occ=0.000000D+00 E= 1.805459D+00
MO Center= 1.6D-01, 5.1D-02, -2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.501690 7 C px 55 1.217056 6 C s
121 0.969371 13 N s 86 -0.958612 8 C px
166 -0.899140 16 N s 58 -0.828237 6 C pz
85 -0.804993 8 C s 73 0.703609 7 C pz
8 -0.696102 2 C s 241 -0.597641 21 O s
Vector 180 Occ=0.000000D+00 E= 1.809035D+00
MO Center= -7.9D-01, -3.2D-02, 1.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.697581 4 C s 8 3.674159 2 C s
85 -3.407627 8 C s 23 -3.381030 3 C s
55 -3.334663 6 C s 70 2.760906 7 C s
39 2.454702 4 C px 73 2.337960 7 C pz
86 2.288784 8 C px 11 -2.222749 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836539D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -3.506485 7 C px 58 3.484900 6 C pz
88 -3.221874 8 C pz 86 2.345402 8 C px
121 -2.281421 13 N s 166 2.255038 16 N s
73 -2.124601 7 C pz 8 2.081591 2 C s
38 -2.040810 4 C s 56 -1.865364 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839024D+00
MO Center= -1.2D+00, 5.0D-02, 2.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.065337 19 N s 23 -2.770841 3 C s
85 -2.426599 8 C s 55 -2.394975 6 C s
73 2.362749 7 C pz 38 2.036966 4 C s
70 2.003348 7 C s 8 1.975988 2 C s
86 1.942410 8 C px 58 -1.877645 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842597D+00
MO Center= -1.1D-01, 1.2D-02, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.880110 7 C s 38 2.730041 4 C s
8 2.713844 2 C s 23 -2.607194 3 C s
85 -2.592794 8 C s 55 -2.576437 6 C s
86 1.943145 8 C px 39 1.919994 4 C px
73 1.917498 7 C pz 58 -1.813697 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853486D+00
MO Center= 4.8D-01, 5.5D-02, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.037957 7 C pz 86 2.682746 8 C px
70 2.638208 7 C s 121 -2.591865 13 N s
166 -2.586498 16 N s 100 2.109175 9 C s
58 -2.019628 6 C pz 56 -1.979510 6 C px
71 -1.862014 7 C px 55 -1.680606 6 C s
Vector 185 Occ=0.000000D+00 E= 1.855826D+00
MO Center= 5.4D-01, 5.1D-02, -8.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.222447 6 C px 166 2.113788 16 N s
121 -2.099109 13 N s 88 1.870558 8 C pz
71 1.720252 7 C px 86 1.190989 8 C px
9 -1.088975 2 C px 73 1.055132 7 C pz
41 -0.919548 4 C pz 181 -0.853765 17 O s
Vector 186 Occ=0.000000D+00 E= 1.900277D+00
MO Center= -1.3D-01, 3.9D-02, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.428431 6 C px 88 1.381023 8 C pz
71 1.172666 7 C px 9 -0.952941 2 C px
41 -0.763117 4 C pz 73 0.740623 7 C pz
169 0.704054 16 N pz 122 0.626530 13 N px
86 0.555949 8 C px 39 -0.541154 4 C px
Vector 187 Occ=0.000000D+00 E= 1.903441D+00
MO Center= 4.2D-01, -1.3D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.029240 7 C s 56 -1.351453 6 C px
211 1.259365 19 N s 88 1.029503 8 C pz
26 -0.967790 3 C pz 86 0.839936 8 C px
41 0.714284 4 C pz 122 0.650462 13 N px
169 -0.644838 16 N pz 24 0.618735 3 C px
Vector 188 Occ=0.000000D+00 E= 1.947319D+00
MO Center= 2.3D-01, 1.5D-01, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.932327 7 C s 73 3.838178 7 C pz
56 -3.414994 6 C px 86 3.205897 8 C px
100 2.561403 9 C s 71 -2.383605 7 C px
88 2.231302 8 C pz 169 -2.214128 16 N pz
23 -2.125929 3 C s 58 -1.872529 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960213D+00
MO Center= 6.3D-01, -1.5D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.188135 16 N px 8 2.118128 2 C s
38 -2.112002 4 C s 136 -1.966569 14 O s
181 1.959149 17 O s 124 1.937395 13 N pz
58 1.649580 6 C pz 86 1.438742 8 C px
24 -1.256982 3 C px 122 1.205154 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969208D+00
MO Center= -5.2D-01, -2.3D-03, 8.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.400010 7 C s 23 -1.859737 3 C s
214 -1.599554 19 N pz 88 1.483720 8 C pz
167 1.312122 16 N px 56 -1.149605 6 C px
124 -1.128524 13 N pz 136 1.101746 14 O s
181 1.090909 17 O s 8 -1.033421 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985337D+00
MO Center= 3.9D-02, 3.3D-02, -4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.837446 15 O s 169 -1.837856 16 N pz
196 -1.829173 18 O s 212 -1.828341 19 N px
226 1.511820 20 O s 241 -1.505569 21 O s
122 -1.400411 13 N px 124 1.232713 13 N pz
55 1.218548 6 C s 85 -1.213970 8 C s
Vector 192 Occ=0.000000D+00 E= 1.994418D+00
MO Center= 2.5D-01, -5.3D-02, -4.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -2.584609 13 N pz 23 2.439786 3 C s
136 2.302462 14 O s 181 2.307043 17 O s
167 2.292318 16 N px 151 -1.794816 15 O s
196 -1.793364 18 O s 38 -1.681095 4 C s
8 -1.672161 2 C s 70 1.669085 7 C s
Vector 193 Occ=0.000000D+00 E= 2.023179D+00
MO Center= 2.3D-01, 1.9D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.817856 8 C dxy 63 0.782761 6 C dyz
55 0.739311 6 C s 85 -0.741938 8 C s
212 0.720169 19 N px 226 -0.583748 20 O s
241 0.586236 21 O s 16 -0.570047 2 C dyz
43 -0.560107 4 C dxy 8 0.553927 2 C s
Vector 194 Occ=0.000000D+00 E= 2.035302D+00
MO Center= -9.0D-01, 3.6D-02, 1.5D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.749621 19 N px 24 4.650577 3 C px
8 -3.747665 2 C s 38 3.730060 4 C s
226 3.637177 20 O s 241 -3.640739 21 O s
214 -2.930402 19 N pz 26 2.885483 3 C pz
9 2.251251 2 C px 41 1.949543 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051672D+00
MO Center= -1.6D-02, -1.7D-02, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.543582 4 C s 8 2.479923 2 C s
58 -2.448986 6 C pz 55 -2.336738 6 C s
85 -2.315549 8 C s 73 2.126980 7 C pz
86 2.102966 8 C px 100 2.064798 9 C s
23 -1.809582 3 C s 71 -1.315607 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065142D+00
MO Center= -6.1D-01, 2.0D-02, 9.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878448 3 C dyz 246 0.700240 21 O dxy
26 0.671723 3 C pz 234 -0.605943 20 O dyz
13 -0.571383 2 C dxy 73 0.572881 7 C pz
100 0.524604 9 C s 214 0.517975 19 N pz
28 -0.510146 3 C dxy 70 0.473679 7 C s
Vector 197 Occ=0.000000D+00 E= 2.084724D+00
MO Center= 2.7D-01, -5.8D-03, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.745498 2 C s 38 -2.724224 4 C s
212 2.083324 19 N px 24 -2.002440 3 C px
71 -1.814064 7 C px 56 -1.721374 6 C px
88 -1.695637 8 C pz 226 -1.473966 20 O s
241 1.476525 21 O s 214 1.284747 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.106886D+00
MO Center= 3.0D-01, -2.0D-02, -4.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.510921 7 C pz 70 3.328594 7 C s
100 2.492060 9 C s 55 -2.462318 6 C s
85 -2.464709 8 C s 86 2.402989 8 C px
71 -2.169657 7 C px 121 -2.022481 13 N s
166 -2.029494 16 N s 56 -2.003618 6 C px
Vector 199 Occ=0.000000D+00 E= 2.124444D+00
MO Center= 2.5D-01, -1.4D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.659405 9 C s 70 -0.561165 7 C s
107 0.519237 9 C dyy 63 0.513490 6 C dyz
16 0.507422 2 C dyz 43 -0.500989 4 C dxy
90 -0.494478 8 C dxy 110 -0.491245 10 H s
246 -0.484540 21 O dxy 102 -0.462803 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146289D+00
MO Center= 1.6D-01, 6.3D-02, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.779379 7 C px 88 2.198646 8 C pz
55 1.950111 6 C s 85 -1.914893 8 C s
8 -1.795830 2 C s 56 1.788992 6 C px
38 1.775273 4 C s 73 1.687624 7 C pz
58 -1.364313 6 C pz 28 0.830547 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.173235D+00
MO Center= 4.8D-01, -1.1D-02, -7.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.692012 7 C s 85 -2.081526 8 C s
55 -2.068980 6 C s 73 1.863363 7 C pz
56 -1.327213 6 C px 100 1.241251 9 C s
71 -1.142460 7 C px 23 -1.099374 3 C s
88 1.039080 8 C pz 86 0.937771 8 C px
Vector 202 Occ=0.000000D+00 E= 2.230269D+00
MO Center= 8.3D-01, -2.3D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.855621 7 C s 211 -0.854029 19 N s
108 -0.831898 9 C dyz 78 -0.652526 7 C dyz
26 0.573843 3 C pz 100 -0.546908 9 C s
105 0.443162 9 C dxy 169 -0.441532 16 N pz
110 0.435214 10 H s 75 0.417644 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234281D+00
MO Center= 2.1D-01, 4.4D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.374974 6 C px 121 -2.210596 13 N s
166 2.213625 16 N s 86 1.887234 8 C px
88 1.701938 8 C pz 71 1.582298 7 C px
55 1.007649 6 C s 85 -0.998132 8 C s
73 0.974110 7 C pz 58 0.931448 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.277349D+00
MO Center= 6.9D-01, 4.9D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.593379 2 C s 71 -3.571147 7 C px
38 -3.536503 4 C s 88 -3.381938 8 C pz
58 2.781866 6 C pz 56 -2.373409 6 C px
73 -2.201980 7 C pz 55 -2.087181 6 C s
85 2.054565 8 C s 121 -1.748297 13 N s
Vector 205 Occ=0.000000D+00 E= 2.300219D+00
MO Center= -5.2D-01, 2.0D-02, 8.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 5.444459 4 C s 8 5.412006 2 C s
211 -4.409313 19 N s 26 4.311710 3 C pz
85 -3.306709 8 C s 55 -3.287015 6 C s
39 3.203945 4 C px 11 -3.152202 2 C pz
23 -2.773340 3 C s 24 -2.658571 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327455D+00
MO Center= 5.3D-01, -5.5D-02, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.209461 6 C px 121 -1.179269 13 N s
166 1.161091 16 N s 86 1.102327 8 C px
71 0.969322 7 C px 9 -0.943929 2 C px
24 -0.869662 3 C px 41 -0.825768 4 C pz
88 0.818531 8 C pz 8 0.662657 2 C s
Vector 207 Occ=0.000000D+00 E= 2.340778D+00
MO Center= -5.4D-02, 6.5D-02, 5.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.752083 7 C s 26 1.741130 3 C pz
211 -1.739452 19 N s 23 -1.369993 3 C s
9 -1.099435 2 C px 24 -1.069258 3 C px
39 1.026453 4 C px 38 1.002696 4 C s
8 0.991723 2 C s 214 0.740523 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.375671D+00
MO Center= -1.2D+00, 2.7D-02, 1.9D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.339562 7 C s 219 -1.092035 19 N dyz
246 0.786199 21 O dxy 31 -0.733719 3 C dyz
231 -0.725789 20 O dxy 216 0.690837 19 N dxy
56 -0.644806 6 C px 88 0.601189 8 C pz
9 -0.573782 2 C px 211 -0.517531 19 N s
Vector 209 Occ=0.000000D+00 E= 2.411768D+00
MO Center= 5.6D-01, 1.3D-02, -8.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.790496 13 N s 166 -2.779527 16 N s
70 2.744656 7 C s 211 2.175285 19 N s
86 2.124063 8 C px 26 -1.968957 3 C pz
56 -1.774918 6 C px 122 1.591944 13 N px
58 -1.476699 6 C pz 55 1.461017 6 C s
Vector 210 Occ=0.000000D+00 E= 2.415870D+00
MO Center= -2.6D-01, 4.1D-02, 4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.056758 4 C s 8 2.045864 2 C s
24 -1.843940 3 C px 166 -1.660276 16 N s
121 1.636422 13 N s 86 -1.364551 8 C px
56 -1.332686 6 C px 122 -1.217807 13 N px
26 -1.153183 3 C pz 169 -1.131476 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.465231D+00
MO Center= -2.5D-01, 3.1D-02, 4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.222707 13 N s 166 1.227615 16 N s
86 1.175890 8 C px 58 1.097225 6 C pz
24 1.057377 3 C px 41 0.928808 4 C pz
11 -0.788390 2 C pz 26 0.660259 3 C pz
85 -0.661040 8 C s 55 0.649622 6 C s
Vector 212 Occ=0.000000D+00 E= 2.495782D+00
MO Center= 2.0D-01, 3.0D-05, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.927808 7 C s 88 1.610120 8 C pz
56 -1.466562 6 C px 8 -1.049011 2 C s
38 -1.046658 4 C s 73 0.983541 7 C pz
211 -0.892604 19 N s 124 -0.783622 13 N pz
167 0.784671 16 N px 55 -0.734120 6 C s
Vector 213 Occ=0.000000D+00 E= 2.513195D+00
MO Center= 2.7D-02, 1.8D-02, -2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.480576 8 C s 55 2.460250 6 C s
8 2.211207 2 C s 38 -2.215760 4 C s
56 -1.500062 6 C px 88 -1.503945 8 C pz
11 -1.126559 2 C pz 121 1.099781 13 N s
166 -1.100240 16 N s 169 -1.091973 16 N pz
Vector 214 Occ=0.000000D+00 E= 2.523050D+00
MO Center= 5.5D-01, -4.6D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.668277 7 C s 56 -2.040611 6 C px
73 1.675389 7 C pz 88 1.594502 8 C pz
55 -1.549475 6 C s 85 -1.548024 8 C s
86 1.421935 8 C px 71 -1.027114 7 C px
169 -0.671041 16 N pz 26 -0.660270 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.535961D+00
MO Center= 4.2D-01, -3.4D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.634359 3 C px 71 -1.462503 7 C px
55 -1.279783 6 C s 85 1.278509 8 C s
41 1.261699 4 C pz 9 1.217801 2 C px
88 -1.212616 8 C pz 26 1.003841 3 C pz
58 0.980863 6 C pz 73 -0.897550 7 C pz
Vector 216 Occ=0.000000D+00 E= 2.553589D+00
MO Center= 3.8D-01, 5.3D-03, -5.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.838340 3 C px 9 1.412144 2 C px
41 1.387885 4 C pz 8 -1.313388 2 C s
38 1.315653 4 C s 26 1.143337 3 C pz
86 -1.147085 8 C px 56 -1.090181 6 C px
122 -1.082601 13 N px 55 1.066875 6 C s
Vector 217 Occ=0.000000D+00 E= 2.580447D+00
MO Center= -1.2D+00, 3.1D-02, 2.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.316274 19 N dxy 8 -1.104073 2 C s
38 1.096934 4 C s 246 1.016858 21 O dxy
234 0.951015 20 O dyz 219 0.813441 19 N dyz
24 0.634301 3 C px 28 -0.617337 3 C dxy
46 -0.556105 4 C dyz 55 -0.552682 6 C s
Vector 218 Occ=0.000000D+00 E= 2.594187D+00
MO Center= -6.1D-01, 2.0D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.718718 3 C s 214 2.032647 19 N pz
26 1.378400 3 C pz 41 -1.344697 4 C pz
56 1.300701 6 C px 212 -1.255792 19 N px
211 -1.203053 19 N s 9 1.176286 2 C px
88 -1.100115 8 C pz 100 -1.013942 9 C s
Vector 219 Occ=0.000000D+00 E= 2.620494D+00
MO Center= 8.1D-02, -3.7D-02, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.130582 7 C s 23 4.024084 3 C s
8 -3.022038 2 C s 38 -3.014038 4 C s
56 -2.245098 6 C px 88 2.189288 8 C pz
73 1.951745 7 C pz 26 -1.677711 3 C pz
55 -1.649145 6 C s 85 -1.636728 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688783D+00
MO Center= 1.6D-02, 1.2D-01, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.073501 2 C s 38 -6.085388 4 C s
24 -3.653543 3 C px 55 3.028110 6 C s
85 -3.023347 8 C s 58 2.285024 6 C pz
26 -2.265678 3 C pz 39 -2.139172 4 C px
86 2.103843 8 C px 9 -1.780453 2 C px
Vector 221 Occ=0.000000D+00 E= 2.713965D+00
MO Center= 1.4D-01, 4.5D-02, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.055126 6 C s 85 4.054556 8 C s
70 -3.907095 7 C s 23 3.245209 3 C s
8 -2.829654 2 C s 38 -2.826416 4 C s
166 2.516153 16 N s 121 2.499309 13 N s
73 -2.099164 7 C pz 39 -2.033458 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739348D+00
MO Center= 7.6D-01, -2.7D-01, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.543254 13 N s 166 -3.549908 16 N s
151 -2.500242 15 O s 196 2.503523 18 O s
8 -1.838918 2 C s 38 1.793784 4 C s
24 1.285006 3 C px 136 -1.272587 14 O s
181 1.272308 17 O s 86 -1.054836 8 C px
Vector 223 Occ=0.000000D+00 E= 2.755837D+00
MO Center= -2.2D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 3.434172 6 C s 85 3.431432 8 C s
211 3.437050 19 N s 8 -2.927282 2 C s
38 -2.938538 4 C s 121 -2.113790 13 N s
70 -2.091674 7 C s 166 -2.090472 16 N s
136 2.049639 14 O s 181 2.035467 17 O s
Vector 224 Occ=0.000000D+00 E= 2.764741D+00
MO Center= 6.6D-01, -2.8D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.640798 15 O s 196 2.630965 18 O s
8 -1.824825 2 C s 38 -1.829184 4 C s
211 1.707509 19 N s 124 1.598665 13 N pz
181 -1.309612 17 O s 136 -1.300191 14 O s
168 1.286999 16 N py 121 -1.264689 13 N s
Vector 225 Occ=0.000000D+00 E= 2.774213D+00
MO Center= -1.4D+00, 1.9D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.395215 19 N px 226 -3.374576 20 O s
241 3.366621 21 O s 214 2.101460 19 N pz
242 1.817763 21 O px 229 1.688776 20 O pz
24 -1.219395 3 C px 232 -0.984025 20 O dxz
245 0.964637 21 O dxx 151 0.954922 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783166D+00
MO Center= 1.9D-01, 1.2D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.247515 14 O s 181 -2.249185 17 O s
8 2.203892 2 C s 38 -2.183543 4 C s
212 1.752067 19 N px 124 -1.611059 13 N pz
151 -1.610747 15 O s 196 1.607411 18 O s
226 -1.574579 20 O s 241 1.572660 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812363D+00
MO Center= -6.3D-01, 1.4D-02, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.720766 3 C s 70 -5.252913 7 C s
55 4.947304 6 C s 85 4.946802 8 C s
211 -4.558193 19 N s 8 -4.240622 2 C s
38 -4.251087 4 C s 73 -2.466627 7 C pz
86 -2.207416 8 C px 39 -2.160772 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874131D+00
MO Center= 3.2D-01, 3.7D-02, -5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.732321 3 C s 8 -4.133047 2 C s
38 -4.139972 4 C s 55 3.082722 6 C s
85 3.082308 8 C s 39 -2.224075 4 C px
58 2.043101 6 C pz 11 1.988165 2 C pz
86 -1.903210 8 C px 70 -1.627004 7 C s
Vector 229 Occ=0.000000D+00 E= 2.896106D+00
MO Center= 3.1D-01, -5.9D-02, -4.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.607737 4 C s 8 1.485486 2 C s
24 -0.930208 3 C px 172 0.895491 16 N dxz
212 0.815057 19 N px 55 0.806232 6 C s
129 0.808663 13 N dyz 171 0.766510 16 N dxy
88 -0.752412 8 C pz 125 -0.675769 13 N dxx
Vector 230 Occ=0.000000D+00 E= 2.900032D+00
MO Center= -9.2D-01, 2.5D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 6.067084 6 C s 85 6.084726 8 C s
70 -5.642988 7 C s 8 -4.992459 2 C s
38 -4.953865 4 C s 23 4.238224 3 C s
39 -3.280691 4 C px 73 -3.153528 7 C pz
11 3.023809 2 C pz 26 -2.905923 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.996129D+00
MO Center= -1.8D-01, 5.9D-02, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.724398 2 C s 38 -1.710689 4 C s
71 -1.321694 7 C px 88 -1.267025 8 C pz
58 1.009697 6 C pz 56 -0.912784 6 C px
24 -0.887473 3 C px 73 -0.811133 7 C pz
172 -0.799960 16 N dxz 91 0.705497 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.005775D+00
MO Center= -1.9D-01, -3.8D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.295778 7 C s 23 3.110256 3 C s
55 1.546016 6 C s 85 1.541016 8 C s
56 1.379145 6 C px 73 -1.235291 7 C pz
38 -1.122214 4 C s 211 -1.126339 19 N s
8 -1.116316 2 C s 86 -1.098593 8 C px
Vector 233 Occ=0.000000D+00 E= 3.073932D+00
MO Center= -2.2D-01, 8.8D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.331432 3 C px 41 1.299046 4 C pz
9 1.211654 2 C px 88 -1.202957 8 C pz
56 -1.098635 6 C px 71 -1.092778 7 C px
91 1.081488 8 C dxz 44 1.059788 4 C dxz
26 0.826701 3 C pz 73 -0.672557 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.273084D+00
MO Center= -1.3D-01, 1.8D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.919317 2 C s 38 2.920631 4 C s
23 -2.775803 3 C s 55 -2.708411 6 C s
85 -2.710095 8 C s 70 2.096446 7 C s
73 1.666697 7 C pz 39 1.656966 4 C px
86 1.619844 8 C px 11 -1.479842 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547106D+00
MO Center= -5.0D-01, 1.1D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.776368 20 O s 241 2.777087 21 O s
136 2.624661 14 O s 181 2.626372 17 O s
196 1.514615 18 O s 151 1.499092 15 O s
55 -1.301777 6 C s 85 -1.302055 8 C s
211 -1.254988 19 N s 214 -1.253174 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588051D+00
MO Center= 6.9D-01, -7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.059319 15 O s 196 -3.072512 18 O s
136 2.959723 14 O s 181 -2.945567 17 O s
121 -1.649276 13 N s 166 1.650558 16 N s
122 -1.465640 13 N px 169 -1.240818 16 N pz
58 -0.969532 6 C pz 86 -0.958354 8 C px
Vector 237 Occ=0.000000D+00 E= 3.637000D+00
MO Center= -2.3D-01, -1.1D-03, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.937179 20 O s 241 2.942183 21 O s
136 -2.255685 14 O s 181 -2.231599 17 O s
151 -2.171446 15 O s 196 -2.178825 18 O s
211 -1.980662 19 N s 121 1.904841 13 N s
166 1.900153 16 N s 214 -1.090861 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720022D+00
MO Center= -4.3D-01, 2.3D-03, 6.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.880014 19 N s 226 -2.407368 20 O s
241 -2.407738 21 O s 121 1.802962 13 N s
166 1.803005 16 N s 58 1.564927 6 C pz
86 -1.401053 8 C px 8 -1.367244 2 C s
38 -1.366710 4 C s 11 1.128053 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.728824D+00
MO Center= 5.9D-01, -2.7D-02, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.399924 17 O s 136 4.305272 14 O s
196 4.233580 18 O s 151 -4.158429 15 O s
124 -2.508254 13 N pz 167 -2.111541 16 N px
168 1.716311 16 N py 123 -1.582925 13 N py
169 1.330459 16 N pz 182 -1.225126 17 O px
Vector 240 Occ=0.000000D+00 E= 3.746706D+00
MO Center= 7.4D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.405225 15 O s 196 -4.313604 18 O s
136 4.114237 14 O s 181 4.038751 17 O s
124 -2.507832 13 N pz 167 1.931285 16 N px
168 -1.664383 16 N py 123 -1.613597 13 N py
169 -1.468484 16 N pz 199 -1.145608 18 O pz
Vector 241 Occ=0.000000D+00 E= 3.800105D+00
MO Center= 1.0D-01, -5.1D-04, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.248309 20 O s 241 -3.247856 21 O s
121 3.054542 13 N s 166 -3.056446 16 N s
86 -2.390189 8 C px 212 -2.359022 19 N px
56 -1.935102 6 C px 24 1.882742 3 C px
58 -1.710412 6 C pz 8 -1.698425 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847082D+00
MO Center= -8.3D-01, 1.1D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.924329 19 N s 26 -3.042130 3 C pz
121 -1.981250 13 N s 166 -1.975987 16 N s
214 -1.960815 19 N pz 86 1.914356 8 C px
24 1.882784 3 C px 70 1.847059 7 C s
56 -1.655734 6 C px 73 1.630310 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.879242D+00
MO Center= -1.3D+00, 4.8D-02, 2.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.873379 20 O s 241 -6.875849 21 O s
212 -5.052593 19 N px 24 3.843524 3 C px
214 -3.124235 19 N pz 26 2.381105 3 C pz
242 -2.285641 21 O px 229 -2.161289 20 O pz
41 2.110973 4 C pz 9 1.890828 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958569D+00
MO Center= -4.1D-02, 2.1D-02, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.358331 7 C s 4 1.308399 2 C s
34 1.307965 4 C s 51 1.144066 6 C s
81 1.143703 8 C s 19 1.122889 3 C s
77 -0.841369 7 C dyy 74 -0.805821 7 C dxx
79 -0.797932 7 C dzz 15 -0.780196 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007807D+00
MO Center= -2.1D-01, 1.8D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.758172 2 C s 34 -1.746101 4 C s
12 -1.159915 2 C dxx 47 1.118172 4 C dzz
51 -1.123037 6 C s 81 1.117958 8 C s
42 1.098361 4 C dxx 15 -1.086713 2 C dyy
45 1.078955 4 C dyy 17 -1.072321 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.015668D+00
MO Center= 1.4D-01, 1.3D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.820614 7 C s 19 -1.398077 3 C s
74 -1.140409 7 C dxx 79 -1.137484 7 C dzz
77 -1.097231 7 C dyy 196 -1.024873 18 O s
151 -1.015696 15 O s 34 -0.996596 4 C s
4 -0.974978 2 C s 38 -0.950356 4 C s
Vector 247 Occ=0.000000D+00 E= 4.170829D+00
MO Center= 9.9D-01, 5.8D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.121307 9 C s 96 2.203529 9 C s
109 -1.603864 9 C dzz 107 -1.575506 9 C dyy
104 -1.567247 9 C dxx 73 1.450199 7 C pz
56 -1.294448 6 C px 70 1.285144 7 C s
26 -1.217391 3 C pz 151 -1.216562 15 O s
Vector 248 Occ=0.000000D+00 E= 4.252792D+00
MO Center= 7.5D-02, 1.8D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884457 2 C s 38 -1.881962 4 C s
51 1.666506 6 C s 81 -1.666291 8 C s
55 1.340862 6 C s 85 -1.340137 8 C s
94 1.307264 8 C dzz 64 -1.296457 6 C dzz
59 -1.269376 6 C dxx 89 1.256916 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304786D+00
MO Center= -3.3D-02, 2.6D-02, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.991244 3 C s 19 1.724706 3 C s
8 -1.715300 2 C s 38 -1.715456 4 C s
70 1.701913 7 C s 66 1.410651 7 C s
27 -1.398195 3 C dxx 32 -1.362344 3 C dzz
26 -1.260357 3 C pz 100 -1.256116 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600193D+00
MO Center= 1.2D-02, 1.8D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.184483 2 C s 23 -3.191522 3 C s
38 3.183907 4 C s 70 3.166455 7 C s
55 -3.116140 6 C s 85 -3.114921 8 C s
39 1.442876 4 C px 26 1.315631 3 C pz
11 -1.259213 2 C pz 86 1.180574 8 C px
center of mass
--------------
x = -0.03354920 y = 0.00687678 z = 0.05369358
moments of inertia (a.u.)
------------------
3464.190312209787 198.010117517737 86.580554725816
198.010117517737 6623.110590684490 -66.202673591295
86.580554725816 -66.202673591295 3363.991946413880
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 0.317274 0.402171 0.402171 -0.487069
1 0 1 0 0.022653 -0.484754 -0.484754 0.992161
1 0 0 1 -0.508253 -0.629974 -0.629974 0.751694
2 2 0 0 -77.515936 -869.802710 -869.802710 1662.089483
2 1 1 0 1.775800 50.681539 50.681539 -99.587278
2 1 0 1 -2.205573 29.973354 29.973354 -62.152280
2 0 2 0 -64.672790 -59.384788 -59.384788 54.096787
2 0 1 1 -1.707120 -17.184274 -17.184274 32.661428
2 0 0 2 -75.547273 -903.242805 -903.242805 1730.938338
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.063162 -0.049243 4.431924 -0.000032 0.000018 -0.000446
2 C 1.076316 -0.026196 2.622356 -0.000150 -0.000010 -0.000073
3 C -1.550885 0.064936 2.511633 0.000362 -0.000170 -0.000610
4 C -2.822066 0.170985 0.210459 0.000092 -0.000017 0.000097
5 H -4.877927 0.302115 0.137556 0.000394 0.000004 -0.000179
6 C -1.396025 0.113146 -2.009802 0.000772 -0.000288 0.000850
7 C 1.279508 -0.001975 -2.068610 -0.000612 0.000823 0.001150
8 C 2.422134 -0.079615 0.352595 -0.001155 -0.000198 -0.000379
9 C 2.783381 0.069919 -4.489199 0.000827 -0.000669 -0.001159
10 H 3.118224 -1.864876 -5.186074 -0.000130 0.000147 0.000211
11 H 1.758302 1.092070 -5.974710 0.000133 0.000016 0.000317
12 H 4.638852 0.947282 -4.188721 -0.000257 0.000051 0.000111
13 N 5.218993 -0.246520 0.636788 0.000537 0.000074 -0.000020
14 O 6.154565 0.819548 2.497294 0.000234 0.000225 0.000251
15 O 6.394470 -1.485008 -0.964970 0.000119 -0.000125 -0.000086
16 N -2.905495 0.163122 -4.386918 -0.000348 0.000212 -0.000305
17 O -4.904281 1.377612 -4.339543 -0.000192 0.000157 -0.000075
18 O -2.090330 -1.058391 -6.210474 -0.000175 -0.000207 -0.000312
19 N -3.026204 0.084034 4.897537 0.000480 -0.000056 -0.000703
20 O -1.816865 0.000570 6.899157 -0.000511 0.000008 0.000627
21 O -5.356674 0.182315 4.708947 -0.000388 0.000005 0.000733
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.52 |
----------------------------------------
| WALL | 0.03 | 12.54 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -884.15715975 -3.8D-05 0.00097 0.00025 0.01702 0.06204 1343.8
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09079 -0.00041
2 Stretch 2 3 1.39232 -0.00028
3 Stretch 2 8 1.39666 -0.00030
4 Stretch 3 4 1.39230 -0.00031
5 Stretch 3 19 1.48448 0.00078
6 Stretch 4 5 1.09081 -0.00039
7 Stretch 4 6 1.39672 -0.00031
8 Stretch 6 7 1.41748 -0.00023
9 Stretch 6 16 1.49033 0.00097
10 Stretch 7 8 1.41735 -0.00055
11 Stretch 7 9 1.50848 0.00073
12 Stretch 8 13 1.49027 0.00089
13 Stretch 9 10 1.10257 -0.00023
14 Stretch 9 11 1.09762 -0.00029
15 Stretch 9 12 1.09769 -0.00019
16 Stretch 13 14 1.23801 0.00040
17 Stretch 13 15 1.23891 0.00018
18 Stretch 16 17 1.23791 0.00024
19 Stretch 16 18 1.23899 0.00029
20 Stretch 19 20 1.23831 0.00027
21 Stretch 19 21 1.23836 0.00033
22 Bend 1 2 3 121.02213 0.00006
23 Bend 1 2 8 120.70491 -0.00014
24 Bend 2 3 4 121.37419 -0.00018
25 Bend 2 3 19 119.31265 0.00010
26 Bend 2 8 7 124.00633 0.00008
27 Bend 2 8 13 114.88677 -0.00005
28 Bend 3 2 8 118.27266 0.00008
29 Bend 3 4 5 121.02131 0.00007
30 Bend 3 4 6 118.28141 0.00007
31 Bend 3 19 20 117.09499 0.00031
32 Bend 3 19 21 117.09585 0.00032
33 Bend 4 3 19 119.30804 0.00009
34 Bend 4 6 7 123.99133 -0.00004
35 Bend 4 6 16 114.83728 -0.00027
36 Bend 5 4 6 120.69699 -0.00014
37 Bend 6 7 8 114.04848 -0.00001
38 Bend 6 7 9 122.99071 0.00022
39 Bend 6 16 17 116.74827 -0.00005
40 Bend 6 16 18 117.48544 0.00018
41 Bend 7 6 16 121.17002 0.00031
42 Bend 7 8 13 121.10555 -0.00002
43 Bend 7 9 10 110.20452 -0.00008
44 Bend 7 9 11 111.09099 -0.00004
45 Bend 7 9 12 111.07334 -0.00011
46 Bend 8 7 9 122.90675 -0.00020
47 Bend 8 13 14 116.76933 0.00005
48 Bend 8 13 15 117.44795 -0.00000
49 Bend 10 9 11 107.30704 0.00011
50 Bend 10 9 12 107.30523 0.00012
51 Bend 11 9 12 109.71687 0.00003
52 Bend 14 13 15 125.75733 -0.00004
53 Bend 17 16 18 125.73994 -0.00013
54 Bend 20 19 21 125.80917 -0.00063
55 Torsion 1 2 3 4 178.05795 -0.00004
56 Torsion 1 2 3 19 -1.11353 -0.00002
57 Torsion 1 2 8 7 -178.64661 -0.00001
58 Torsion 1 2 8 13 1.77349 -0.00003
59 Torsion 2 3 4 5 -178.04906 0.00004
60 Torsion 2 3 4 6 1.75448 0.00005
61 Torsion 2 3 19 20 -0.43853 -0.00001
62 Torsion 2 3 19 21 179.55317 -0.00001
63 Torsion 2 8 7 6 -0.56480 0.00004
64 Torsion 2 8 7 9 176.83198 0.00011
65 Torsion 2 8 13 14 -33.06480 -0.00003
66 Torsion 2 8 13 15 145.20913 -0.00001
67 Torsion 3 2 8 7 1.15736 -0.00000
68 Torsion 3 2 8 13 -178.42255 -0.00003
69 Torsion 3 4 6 7 -1.17631 -0.00001
70 Torsion 3 4 6 16 178.40160 0.00001
71 Torsion 4 3 2 8 -1.74536 -0.00004
72 Torsion 4 3 19 20 -179.62732 0.00001
73 Torsion 4 3 19 21 0.36438 0.00001
74 Torsion 4 6 7 8 0.57442 -0.00004
75 Torsion 4 6 7 9 -176.81989 -0.00009
76 Torsion 4 6 16 17 33.07165 0.00002
77 Torsion 4 6 16 18 -145.16963 0.00008
78 Torsion 5 4 3 19 1.12246 0.00001
79 Torsion 5 4 6 7 178.62789 0.00000
80 Torsion 5 4 6 16 -1.79420 0.00003
81 Torsion 6 4 3 19 -179.07400 0.00003
82 Torsion 6 7 8 13 178.99012 0.00007
83 Torsion 6 7 9 10 -91.43526 0.00003
84 Torsion 6 7 9 11 27.36115 0.00008
85 Torsion 6 7 9 12 149.78174 0.00001
86 Torsion 7 6 16 17 -147.33737 0.00004
87 Torsion 7 6 16 18 34.42135 0.00010
88 Torsion 7 8 13 14 147.34193 -0.00006
89 Torsion 7 8 13 15 -34.38414 -0.00003
90 Torsion 8 2 3 19 179.08315 -0.00002
91 Torsion 8 7 6 16 -178.97790 -0.00006
92 Torsion 8 7 9 10 91.39919 -0.00003
93 Torsion 8 7 9 11 -149.80441 0.00002
94 Torsion 8 7 9 12 -27.38382 -0.00006
95 Torsion 9 7 6 16 3.62780 -0.00011
96 Torsion 9 7 8 13 -3.61310 0.00013
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1345.5
Time prior to 1st pass: 1345.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1569500943 -1.98D+03 1.90D-04 8.70D-04 1354.1
d= 0,ls=0.0,diis 2 -884.1571714636 -2.21D-04 5.24D-05 3.69D-05 1362.6
d= 0,ls=0.0,diis 3 -884.1571495698 2.19D-05 4.96D-05 2.45D-04 1371.0
d= 0,ls=0.0,diis 4 -884.1571710637 -2.15D-05 1.88D-05 4.41D-05 1379.5
d= 0,ls=0.0,diis 5 -884.1571752858 -4.22D-06 6.58D-06 3.70D-06 1387.9
d= 0,ls=0.0,diis 6 -884.1571757271 -4.41D-07 1.65D-06 2.74D-07 1396.4
Total DFT energy = -884.157175727116
One electron energy = -3374.778815337554
Coulomb energy = 1509.689220612111
Exchange-Corr. energy = -110.754538340321
Nuclear repulsion energy = 1091.686957338648
Numeric. integr. density = 116.000008631493
Total iterative time = 50.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883537D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992505 18 O s 192 0.026902 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883530D+01
MO Center= 3.4D+00, -7.9D-01, -5.1D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992506 15 O s 147 0.026904 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883454D+01
MO Center= -2.6D+00, 7.1D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992530 17 O s 177 0.026922 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883444D+01
MO Center= 3.3D+00, 4.2D-01, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992530 14 O s 132 0.026921 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883124D+01
MO Center= -2.8D+00, 1.0D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992471 21 O s 237 0.026813 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883122D+01
MO Center= -9.6D-01, 6.9D-03, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992471 20 O s 222 0.026815 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425768D+01
MO Center= -1.5D+00, 8.1D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036264 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425764D+01
MO Center= 2.8D+00, -1.4D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992476 13 N s 117 0.036264 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425527D+01
MO Center= -1.6D+00, 5.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001056D+01
MO Center= 1.3D+00, -4.4D-02, 1.8D-01, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.991444 8 C s 81 0.053055 8 C s
50 0.041025 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001049D+01
MO Center= -7.3D-01, 5.7D-02, -1.1D+00, r^2= 3.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.991450 6 C s 51 0.053053 6 C s
80 -0.041251 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000539D+01
MO Center= -8.2D-01, 3.7D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000095D+01
MO Center= 6.8D-01, -2.8D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992282 7 C s 66 0.053204 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979063D+00
MO Center= -1.5D+00, 9.1D-02, 1.1D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992349 4 C s 34 0.053765 4 C s
38 -0.025227 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979038D+00
MO Center= 5.7D-01, -1.3D-02, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992349 2 C s 4 0.053766 2 C s
8 -0.025294 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935533D+00
MO Center= 1.5D+00, 4.2D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992551 9 C s 96 0.053801 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152924D+00
MO Center= -3.1D-01, 8.9D-03, -1.7D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.296522 16 N s 166 0.201135 16 N s
177 0.195736 17 O s 192 0.195405 18 O s
117 0.190718 13 N s 196 0.162582 18 O s
181 0.158373 17 O s 161 -0.137918 16 N s
121 0.125594 13 N s 132 0.125721 14 O s
Vector 18 Occ=2.000000D+00 E=-1.152811D+00
MO Center= 1.6D+00, -9.0D-02, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.295555 13 N s 121 0.208644 13 N s
132 0.195689 14 O s 147 0.195402 15 O s
162 -0.189201 16 N s 151 0.162105 15 O s
136 0.161202 14 O s 116 -0.138252 13 N s
166 -0.137393 16 N s 177 -0.125447 17 O s
Vector 19 Occ=2.000000D+00 E=-1.149644D+00
MO Center= -1.7D+00, 5.2D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352785 19 N s 211 0.241720 19 N s
222 0.232252 20 O s 237 0.232253 21 O s
226 0.189957 20 O s 241 0.189936 21 O s
206 -0.164216 19 N s 238 0.129908 21 O px
225 -0.109949 20 O pz 221 -0.105835 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917524D-01
MO Center= -1.0D+00, 4.3D-02, -2.2D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.291190 17 O s 192 -0.292070 18 O s
196 -0.280104 18 O s 181 0.278477 17 O s
163 -0.205769 16 N px 164 0.173142 16 N py
165 0.135991 16 N pz 176 -0.130760 17 O s
191 0.131279 18 O s 132 0.117993 14 O s
Vector 21 Occ=2.000000D+00 E=-9.915815D-01
MO Center= 2.4D+00, -1.3D-01, -3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.292518 15 O s 132 0.290854 14 O s
151 -0.279636 15 O s 136 0.277788 14 O s
120 0.252221 13 N pz 119 0.163759 13 N py
146 0.131388 15 O s 131 -0.130617 14 O s
192 0.118622 18 O s 177 -0.117538 17 O s
Vector 22 Occ=2.000000D+00 E=-9.887453D-01
MO Center= -1.8D+00, 5.3D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314532 20 O s 241 -0.314539 21 O s
222 0.312814 20 O s 237 -0.312822 21 O s
208 0.277077 19 N px 210 0.171423 19 N pz
221 -0.141377 20 O s 236 0.141380 21 O s
238 -0.128416 21 O px 225 -0.118149 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677818D-01
MO Center= -3.8D-02, 1.8D-02, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184121 6 C s 81 0.183946 8 C s
19 0.176250 3 C s 66 0.176718 7 C s
4 0.161570 2 C s 34 0.161621 4 C s
55 0.130669 6 C s 85 0.130674 8 C s
23 0.124828 3 C s 50 -0.095579 6 C s
Vector 24 Occ=2.000000D+00 E=-7.921412D-01
MO Center= -3.0D-01, 2.4D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262751 3 C s 66 -0.192951 7 C s
210 -0.163363 19 N pz 23 0.161300 3 C s
18 -0.131728 3 C s 70 -0.119136 7 C s
211 0.114538 19 N s 51 -0.111968 6 C s
81 -0.108669 8 C s 4 0.102340 2 C s
Vector 25 Occ=2.000000D+00 E=-7.872607D-01
MO Center= 2.3D-01, 4.8D-03, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.228441 8 C s 51 0.226605 6 C s
118 0.179598 13 N px 34 0.151389 4 C s
4 -0.150154 2 C s 165 0.150692 16 N pz
85 -0.141862 8 C s 55 0.140646 6 C s
80 0.113918 8 C s 50 -0.113009 6 C s
Vector 26 Occ=2.000000D+00 E=-7.153546D-01
MO Center= 5.4D-01, 2.9D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243129 9 C s 100 0.229798 9 C s
66 0.184230 7 C s 70 0.168166 7 C s
95 -0.129421 9 C s 52 0.119326 6 C px
210 -0.117512 19 N pz 211 0.116534 19 N s
118 0.110306 13 N px 84 -0.107082 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.832748D-01
MO Center= -2.2D-01, 6.0D-03, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186723 19 N s 118 -0.176480 13 N px
210 -0.175262 19 N pz 82 0.171026 8 C px
22 0.164644 3 C pz 166 0.160708 16 N s
121 0.159829 13 N s 54 -0.153171 6 C pz
207 0.151104 19 N s 165 0.149397 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.727373D-01
MO Center= -1.0D-01, 1.3D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235662 2 C s 34 -0.235121 4 C s
8 0.228183 2 C s 38 -0.227652 4 C s
20 0.170399 3 C px 121 -0.166727 13 N s
166 0.165861 16 N s 54 -0.160271 6 C pz
118 0.139580 13 N px 82 -0.134350 8 C px
Vector 29 Occ=2.000000D+00 E=-6.340668D-01
MO Center= 4.8D-01, 3.3D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278050 9 C s 96 0.247112 9 C s
211 -0.190476 19 N s 66 -0.161054 7 C s
69 -0.159379 7 C pz 52 -0.155651 6 C px
8 0.151952 2 C s 38 0.151846 4 C s
70 -0.147101 7 C s 84 0.133508 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603896D-01
MO Center= 4.6D-01, 2.2D-02, -7.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.264120 16 N s 121 0.261245 13 N s
181 0.240345 17 O s 136 -0.238120 14 O s
67 -0.192896 7 C px 196 0.190803 18 O s
151 -0.187702 15 O s 162 -0.169896 16 N s
117 0.167995 13 N s 55 0.163756 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561982D-01
MO Center= -2.0D-01, -5.8D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244273 19 N s 151 0.203834 15 O s
196 0.201470 18 O s 226 -0.196884 20 O s
241 -0.197392 21 O s 121 -0.193432 13 N s
166 -0.189897 16 N s 5 0.180690 2 C px
37 -0.168973 4 C pz 19 -0.159529 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285073D-01
MO Center= -7.9D-01, 5.4D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268608 20 O s 241 0.268032 21 O s
211 -0.229822 19 N s 210 -0.187709 19 N pz
238 -0.181130 21 O px 223 0.174452 20 O px
136 0.154992 14 O s 181 0.154881 17 O s
222 0.149453 20 O s 237 0.149223 21 O s
Vector 33 Occ=2.000000D+00 E=-5.212837D-01
MO Center= 2.8D-01, -5.8D-02, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.180487 13 N py 164 -0.180801 16 N py
20 0.162288 3 C px 37 -0.161141 4 C pz
84 -0.158976 8 C pz 120 -0.158277 13 N pz
52 -0.148630 6 C px 5 -0.142136 2 C px
165 0.142559 16 N pz 149 0.140866 15 O py
Vector 34 Occ=2.000000D+00 E=-5.083029D-01
MO Center= 2.8D-01, -1.6D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.243741 13 N py 164 0.229401 16 N py
163 0.185916 16 N px 134 0.158156 14 O py
179 0.156663 17 O py 150 -0.153585 15 O pz
209 0.151115 19 N py 120 -0.147684 13 N pz
193 0.130582 18 O px 123 0.125737 13 N py
Vector 35 Occ=2.000000D+00 E=-5.022713D-01
MO Center= -1.4D+00, 5.9D-02, 2.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.466437 19 N py 213 0.240990 19 N py
239 0.235765 21 O py 224 0.233222 20 O py
21 0.127759 3 C py 243 0.120846 21 O py
228 0.119615 20 O py 163 -0.075173 16 N px
181 -0.062466 17 O s 136 -0.061301 14 O s
Vector 36 Occ=2.000000D+00 E=-4.987559D-01
MO Center= 2.0D-01, 9.9D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238617 13 N px 165 0.197688 16 N pz
82 -0.182380 8 C px 7 -0.173917 2 C pz
54 -0.168959 6 C pz 136 -0.145205 14 O s
181 0.144823 17 O s 163 0.140354 16 N px
35 -0.133343 4 C px 150 0.130492 15 O pz
Vector 37 Occ=2.000000D+00 E=-4.931039D-01
MO Center= -8.8D-03, 8.7D-02, -3.0D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.195409 16 N py 181 -0.192493 17 O s
136 -0.189798 14 O s 119 0.178837 13 N py
135 -0.172119 14 O pz 178 0.165689 17 O px
118 0.164833 13 N px 23 -0.160349 3 C s
5 0.158871 2 C px 165 -0.139823 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.893294D-01
MO Center= 5.0D-01, -5.9D-02, -7.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.269918 13 N py 164 -0.265206 16 N py
151 0.199841 15 O s 196 -0.200344 18 O s
136 -0.177142 14 O s 178 -0.176644 17 O px
181 0.173970 17 O s 195 0.173624 18 O pz
150 -0.155056 15 O pz 135 -0.152621 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.794060D-01
MO Center= 2.1D-01, -9.1D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201463 15 O s 196 0.200658 18 O s
120 0.190095 13 N pz 8 -0.162968 2 C s
38 -0.163202 4 C s 35 0.158001 4 C px
7 -0.149908 2 C pz 181 -0.149608 17 O s
136 -0.148810 14 O s 195 -0.148256 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733144D-01
MO Center= -1.0D+00, 3.1D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.274769 20 O s 238 -0.274400 21 O px
241 0.275531 21 O s 208 0.260810 19 N px
225 -0.256529 20 O pz 210 0.160600 19 N pz
120 0.155139 13 N pz 222 -0.138560 20 O s
237 0.139018 21 O s 163 0.137365 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643291D-01
MO Center= 3.2D-01, -3.7D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186918 7 C s 99 0.166682 9 C pz
120 0.154234 13 N pz 210 0.151977 19 N pz
7 0.148602 2 C pz 151 0.145832 15 O s
196 0.146508 18 O s 136 -0.135121 14 O s
181 -0.135585 17 O s 66 0.130661 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543633D-01
MO Center= -4.0D-02, 5.2D-02, 8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191165 13 N pz 84 -0.174706 8 C pz
163 0.168320 16 N px 238 0.166334 21 O px
37 -0.163011 4 C pz 67 0.159988 7 C px
208 -0.149792 19 N px 41 -0.148502 4 C pz
52 -0.148319 6 C px 225 0.146810 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.163373D-01
MO Center= 9.0D-01, -8.8D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322359 9 C py 68 0.246459 7 C py
110 -0.181465 10 H s 102 0.160295 9 C py
53 0.144442 6 C py 83 0.143251 8 C py
72 0.126397 7 C py 111 -0.122909 10 H s
6 0.099589 2 C py 36 0.097900 4 C py
Vector 44 Occ=2.000000D+00 E=-4.035936D-01
MO Center= -1.4D-01, 7.8D-02, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255531 4 C px 5 0.246553 2 C px
20 -0.237102 3 C px 97 0.170306 9 C px
1 0.166477 1 H s 48 -0.166374 5 H s
7 0.163249 2 C pz 37 0.147482 4 C pz
9 0.146031 2 C px 22 -0.146653 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.875791D-01
MO Center= 6.2D-01, 5.2D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314477 7 C pz 99 -0.289921 9 C pz
84 -0.200214 8 C pz 67 -0.193804 7 C px
7 0.192495 2 C pz 52 0.179222 6 C px
97 0.179970 9 C px 103 -0.159965 9 C pz
35 -0.147178 4 C px 37 0.133676 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762472D-01
MO Center= 2.9D-01, -7.5D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.272505 9 C py 21 -0.228131 3 C py
6 -0.210010 2 C py 36 -0.210654 4 C py
110 -0.175040 10 H s 53 -0.150759 6 C py
83 -0.150857 8 C py 102 0.139412 9 C py
25 -0.129294 3 C py 111 -0.128054 10 H s
Vector 47 Occ=2.000000D+00 E=-3.749796D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.309843 9 C px 114 0.199508 12 H s
112 -0.195669 11 H s 99 0.190356 9 C pz
115 0.161465 12 H s 113 -0.157940 11 H s
84 0.151141 8 C pz 101 0.150310 9 C px
35 -0.147764 4 C px 67 -0.136251 7 C px
Vector 48 Occ=2.000000D+00 E=-3.068515D-01
MO Center= -1.4D-01, 3.8D-02, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268289 8 C py 53 -0.266562 6 C py
6 0.247386 2 C py 36 -0.244782 4 C py
10 0.168646 2 C py 40 -0.167930 4 C py
87 0.165094 8 C py 57 -0.163826 6 C py
180 -0.150103 17 O pz 224 0.149776 20 O py
Vector 49 Occ=2.000000D+00 E=-3.009049D-01
MO Center= 7.1D-01, -6.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.275803 15 O py 134 0.268911 14 O py
179 0.268821 17 O py 194 -0.269606 18 O py
150 0.193304 15 O pz 153 -0.194104 15 O py
193 -0.193577 18 O px 198 -0.190284 18 O py
138 0.185750 14 O py 183 0.185412 17 O py
Vector 50 Occ=2.000000D+00 E=-2.972258D-01
MO Center= 7.5D-01, -3.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280187 15 O py 194 0.275187 18 O py
134 0.269631 14 O py 179 -0.260427 17 O py
135 -0.193669 14 O pz 153 -0.194328 15 O py
198 0.191259 18 O py 138 0.188757 14 O py
183 -0.182072 17 O py 178 -0.168788 17 O px
Vector 51 Occ=2.000000D+00 E=-2.950802D-01
MO Center= -1.6D+00, 4.8D-02, 2.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.450034 20 O py 239 -0.450025 21 O py
228 0.313010 20 O py 243 -0.313041 21 O py
83 -0.095076 8 C py 53 0.094502 6 C py
57 0.073760 6 C py 87 -0.074018 8 C py
6 -0.073220 2 C py 36 0.072234 4 C py
Vector 52 Occ=2.000000D+00 E=-2.922940D-01
MO Center= 1.1D-01, -1.1D-01, -1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.242512 3 C py 68 -0.214122 7 C py
148 -0.192967 15 O px 193 0.159078 18 O px
25 0.150485 3 C py 53 -0.145981 6 C py
72 -0.145879 7 C py 240 -0.142491 21 O pz
83 -0.141369 8 C py 23 -0.135671 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893759D-01
MO Center= -6.6D-02, 1.2D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.261054 14 O px 180 -0.260842 17 O pz
21 0.216854 3 C py 137 0.177658 14 O px
184 -0.176363 17 O pz 68 -0.163895 7 C py
148 0.162083 15 O px 240 0.157565 21 O pz
195 -0.156656 18 O pz 25 0.150841 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790158D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328942 21 O pz 225 0.287179 20 O pz
23 0.259916 3 C s 244 0.225998 21 O pz
223 -0.224252 20 O px 133 -0.203366 14 O px
229 0.201529 20 O pz 180 0.192956 17 O pz
22 0.169825 3 C pz 238 -0.157032 21 O px
Vector 55 Occ=2.000000D+00 E=-2.772950D-01
MO Center= 6.7D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.306219 15 O px 133 0.274013 14 O px
180 0.233770 17 O pz 193 0.228878 18 O px
195 0.227708 18 O pz 152 0.218211 15 O px
137 0.193731 14 O px 82 0.167575 8 C px
199 0.166714 18 O pz 184 0.163628 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639815D-01
MO Center= 6.5D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293912 18 O px 148 0.283704 15 O px
180 0.246767 17 O pz 197 -0.201803 18 O px
133 -0.196282 14 O px 150 0.193407 15 O pz
152 0.191076 15 O px 184 0.165014 17 O pz
195 -0.163339 18 O pz 68 -0.143629 7 C py
Vector 57 Occ=2.000000D+00 E=-2.634319D-01
MO Center= -1.7D+00, 5.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469003 21 O pz 223 0.451199 20 O px
244 0.315458 21 O pz 227 0.308576 20 O px
225 -0.150203 20 O pz 8 -0.128553 2 C s
38 0.126855 4 C s 88 0.120702 8 C pz
41 -0.103767 4 C pz 9 -0.095608 2 C px
Vector 58 Occ=2.000000D+00 E=-2.583173D-01
MO Center= 5.8D-01, 3.6D-02, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.298522 17 O pz 133 0.274713 14 O px
193 -0.252745 18 O px 148 -0.215116 15 O px
184 0.201951 17 O pz 150 -0.189261 15 O pz
137 0.184400 14 O px 134 -0.173586 14 O py
197 -0.170733 18 O px 179 0.155960 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507390D-01
MO Center= -5.2D-01, 2.0D-02, 8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.305872 19 N py 68 0.302447 7 C py
72 0.280042 7 C py 224 -0.267412 20 O py
239 -0.267522 21 O py 228 -0.222812 20 O py
243 -0.222879 21 O py 213 0.214744 19 N py
25 0.182695 3 C py 10 -0.162749 2 C py
Vector 60 Occ=0.000000D+00 E=-1.480199D-01
MO Center= 3.2D-01, -2.8D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.250307 4 C py 6 0.247819 2 C py
10 0.248715 2 C py 36 -0.248253 4 C py
119 -0.231382 13 N py 164 0.227401 16 N py
149 0.200442 15 O py 194 -0.199442 18 O py
134 0.189035 14 O py 179 -0.184744 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357804D-01
MO Center= -3.5D-02, -9.1D-03, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.271958 19 N py 119 0.255020 13 N py
164 0.249000 16 N py 224 -0.213031 20 O py
239 -0.212832 21 O py 123 0.210437 13 N py
168 0.207414 16 N py 213 0.202941 19 N py
70 -0.197346 7 C s 149 -0.195851 15 O py
Vector 62 Occ=0.000000D+00 E=-7.425400D-02
MO Center= 2.2D-01, 1.3D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351801 6 C py 87 -0.350927 8 C py
53 0.323319 6 C py 83 -0.323876 8 C py
10 0.297077 2 C py 40 -0.294665 4 C py
6 0.237931 2 C py 36 -0.237055 4 C py
119 0.229583 13 N py 164 -0.223174 16 N py
Vector 63 Occ=0.000000D+00 E=-6.524218D-02
MO Center= -3.7D-01, -8.9D-04, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371680 3 C py 209 -0.355370 19 N py
21 0.343243 3 C py 72 0.337979 7 C py
68 0.305620 7 C py 213 -0.285707 19 N py
57 -0.219386 6 C py 87 -0.216395 8 C py
53 -0.208255 6 C py 83 -0.205626 8 C py
Vector 64 Occ=0.000000D+00 E= 8.430918D-03
MO Center= -7.2D-02, 3.2D-02, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.777823 13 N s 166 0.777639 16 N s
211 0.668467 19 N s 55 -0.592301 6 C s
85 -0.592571 8 C s 2 0.521748 1 H s
49 0.521901 5 H s 100 0.482348 9 C s
23 -0.419848 3 C s 86 -0.335706 8 C px
Vector 65 Occ=0.000000D+00 E= 4.901108D-02
MO Center= -3.5D-02, -5.9D-02, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.506722 10 H s 25 -0.485717 3 C py
10 0.445684 2 C py 40 0.441648 4 C py
87 -0.371651 8 C py 57 -0.365562 6 C py
21 -0.346903 3 C py 6 0.293370 2 C py
72 0.294224 7 C py 36 0.292629 4 C py
Vector 66 Occ=0.000000D+00 E= 6.320635D-02
MO Center= 2.2D-01, 6.6D-02, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.833500 13 N s 166 -0.807010 16 N s
49 -0.748568 5 H s 2 0.703491 1 H s
113 -0.567434 11 H s 115 0.520212 12 H s
39 -0.396857 4 C px 9 -0.377732 2 C px
101 -0.366041 9 C px 86 -0.360735 8 C px
Vector 67 Occ=0.000000D+00 E= 6.470308D-02
MO Center= -1.8D-02, 8.3D-02, 6.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.123281 9 C s 211 -0.896575 19 N s
2 -0.571000 1 H s 58 0.551872 6 C pz
115 -0.514506 12 H s 49 -0.508326 5 H s
11 0.496010 2 C pz 113 -0.464482 11 H s
86 -0.456300 8 C px 39 -0.388261 4 C px
Vector 68 Occ=0.000000D+00 E= 8.453761D-02
MO Center= 1.3D+00, -1.8D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.875432 9 C s 111 -1.254213 10 H s
113 -0.819444 11 H s 115 -0.816433 12 H s
121 -0.581669 13 N s 166 -0.576226 16 N s
70 -0.484129 7 C s 103 -0.462362 9 C pz
211 0.376905 19 N s 101 0.269707 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065672D-01
MO Center= 1.2D+00, 3.2D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.198337 11 H s 115 -1.202760 12 H s
101 0.899739 9 C px 55 0.777056 6 C s
85 -0.778100 8 C s 103 0.549657 9 C pz
166 -0.538168 16 N s 121 0.534468 13 N s
11 -0.313285 2 C pz 97 0.289036 9 C px
Vector 70 Occ=0.000000D+00 E= 1.161102D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.301922 1 H s 49 1.305871 5 H s
39 1.070390 4 C px 26 1.038582 3 C pz
211 -0.990649 19 N s 11 -0.900231 2 C pz
73 0.766596 7 C pz 86 0.700587 8 C px
24 -0.642928 3 C px 100 0.626726 9 C s
Vector 71 Occ=0.000000D+00 E= 1.290725D-01
MO Center= 1.3D+00, -2.3D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.316631 10 H s 102 1.174280 9 C py
113 -0.889975 11 H s 115 -0.885070 12 H s
70 0.731064 7 C s 98 0.414223 9 C py
72 -0.376118 7 C py 23 0.341858 3 C s
151 0.281014 15 O s 196 0.282295 18 O s
Vector 72 Occ=0.000000D+00 E= 1.348538D-01
MO Center= -3.5D-01, 6.3D-02, 5.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.213780 1 H s 49 -1.210879 5 H s
8 -1.099283 2 C s 38 1.100179 4 C s
85 0.772536 8 C s 55 -0.767184 6 C s
121 -0.767619 13 N s 166 0.761914 16 N s
39 -0.584179 4 C px 9 -0.438618 2 C px
Vector 73 Occ=0.000000D+00 E= 1.513093D-01
MO Center= 5.6D-01, 4.5D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.884394 7 C s 23 1.493684 3 C s
103 -0.956122 9 C pz 100 -0.862419 9 C s
55 -0.786811 6 C s 85 -0.780108 8 C s
41 -0.611863 4 C pz 111 -0.585690 10 H s
101 0.570520 9 C px 9 0.554065 2 C px
Vector 74 Occ=0.000000D+00 E= 1.802453D-01
MO Center= 3.1D-01, 2.6D-02, -5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.840010 16 N s 121 0.832267 13 N s
122 0.719166 13 N px 181 0.682934 17 O s
136 -0.677150 14 O s 24 0.663158 3 C px
169 0.547700 16 N pz 8 -0.538449 2 C s
38 0.530818 4 C s 167 0.520902 16 N px
Vector 75 Occ=0.000000D+00 E= 1.837978D-01
MO Center= -1.5D+00, 5.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.160455 19 N s 214 0.987473 19 N pz
70 0.910510 7 C s 226 -0.851617 20 O s
241 -0.850753 21 O s 26 0.786081 3 C pz
242 -0.613151 21 O px 212 -0.609416 19 N px
227 0.533033 20 O px 9 -0.506004 2 C px
Vector 76 Occ=0.000000D+00 E= 1.927964D-01
MO Center= 8.3D-01, -1.4D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.129570 9 C s 122 0.741789 13 N px
8 0.722548 2 C s 38 0.725781 4 C s
121 0.708542 13 N s 166 0.696243 16 N s
58 -0.657701 6 C pz 169 -0.650100 16 N pz
151 -0.617237 15 O s 86 0.609288 8 C px
Vector 77 Occ=0.000000D+00 E= 2.023844D-01
MO Center= -2.0D-01, 8.8D-02, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.148431 2 C pz 55 -1.117818 6 C s
58 -1.114641 6 C pz 85 1.109781 8 C s
86 -1.052396 8 C px 39 0.934636 4 C px
8 -0.697128 2 C s 38 0.700532 4 C s
41 -0.698786 4 C pz 2 -0.677831 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107338D-01
MO Center= 3.4D-01, 1.4D-02, -5.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.834103 7 C pz 100 1.673467 9 C s
23 1.632753 3 C s 103 1.250929 9 C pz
71 -1.127895 7 C px 85 -1.028472 8 C s
55 -1.022215 6 C s 86 0.942252 8 C px
9 0.911593 2 C px 41 -0.890566 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.397834D-01
MO Center= 1.9D-01, 2.4D-02, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.169787 6 C s 85 -2.168160 8 C s
71 1.228678 7 C px 41 0.853306 4 C pz
24 0.805454 3 C px 73 0.768741 7 C pz
9 0.653511 2 C px 101 -0.637705 9 C px
11 -0.597203 2 C pz 113 -0.553462 11 H s
Vector 80 Occ=0.000000D+00 E= 2.522262D-01
MO Center= 1.1D-02, 8.8D-03, -6.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.870395 3 C s 85 -1.061142 8 C s
55 -1.053285 6 C s 41 -0.988007 4 C pz
9 0.836690 2 C px 70 -0.751639 7 C s
88 -0.702846 8 C pz 56 0.686487 6 C px
167 0.605026 16 N px 136 0.596817 14 O s
Vector 81 Occ=0.000000D+00 E= 2.638017D-01
MO Center= -4.8D-02, -6.2D-03, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.830268 13 N pz 212 -0.806509 19 N px
167 0.700683 16 N px 136 -0.683700 14 O s
181 0.685156 17 O s 151 0.648075 15 O s
196 -0.649798 18 O s 226 0.629455 20 O s
241 -0.629669 21 O s 168 -0.588565 16 N py
Vector 82 Occ=0.000000D+00 E= 3.551558D-01
MO Center= 3.1D-01, 5.8D-02, -7.4D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.277980 3 C px 8 3.043540 2 C s
9 -3.040958 2 C px 73 3.054129 7 C pz
58 -2.619295 6 C pz 41 -2.372957 4 C pz
85 -2.170257 8 C s 23 -2.110686 3 C s
38 2.077279 4 C s 86 2.020808 8 C px
Vector 83 Occ=0.000000D+00 E= 3.554424D-01
MO Center= -1.4D-01, 8.1D-02, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.123254 3 C pz 71 -3.105211 7 C px
38 2.998640 4 C s 11 -2.626143 2 C pz
56 -2.464512 6 C px 41 2.433450 4 C pz
88 -2.405068 8 C pz 55 -2.116379 6 C s
23 -2.042145 3 C s 39 2.017797 4 C px
Vector 84 Occ=0.000000D+00 E= 3.661376D-01
MO Center= 3.4D-01, 4.4D-04, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.483195 7 C s 56 -2.230120 6 C px
73 1.990932 7 C pz 88 1.816159 8 C pz
23 -1.560203 3 C s 86 1.389114 8 C px
71 -1.230347 7 C px 169 -0.938137 16 N pz
9 -0.922874 2 C px 100 0.904696 9 C s
Vector 85 Occ=0.000000D+00 E= 3.715515D-01
MO Center= -5.5D-01, 1.0D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496532 2 C s 38 -2.485196 4 C s
88 -1.431745 8 C pz 71 -1.362871 7 C px
58 1.347774 6 C pz 24 -1.335220 3 C px
212 1.047531 19 N px 56 -0.959497 6 C px
39 -0.821027 4 C px 26 -0.815256 3 C pz
Vector 86 Occ=0.000000D+00 E= 4.150809D-01
MO Center= 1.3D-02, -1.7D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.412284 7 C py 6 0.408227 2 C py
36 0.408247 4 C py 53 0.392089 6 C py
83 0.392900 8 C py 21 0.359298 3 C py
70 0.331826 7 C s 40 -0.305840 4 C py
87 -0.305021 8 C py 10 -0.300606 2 C py
Vector 87 Occ=0.000000D+00 E= 4.259078D-01
MO Center= 4.1D-02, 2.2D-01, -4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.024028 7 C s 73 0.572631 7 C pz
55 0.535776 6 C s 85 0.538068 8 C s
122 0.528807 13 N px 86 0.506521 8 C px
23 0.496806 3 C s 169 -0.497494 16 N pz
51 -0.491477 6 C s 81 -0.491696 8 C s
Vector 88 Occ=0.000000D+00 E= 4.329336D-01
MO Center= 6.6D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.285590 8 C px 85 -1.244464 8 C s
58 -1.225844 6 C pz 55 1.205761 6 C s
122 -1.068058 13 N px 169 -0.888521 16 N pz
167 -0.579462 16 N px 101 -0.447120 9 C px
71 0.422614 7 C px 56 -0.407532 6 C px
Vector 89 Occ=0.000000D+00 E= 4.364956D-01
MO Center= -8.2D-01, -3.3D-03, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784709 3 C pz 214 1.258532 19 N pz
24 -1.105758 3 C px 23 0.893332 3 C s
8 0.872284 2 C s 38 0.853490 4 C s
212 -0.777164 19 N px 55 -0.693766 6 C s
85 -0.643487 8 C s 39 0.623432 4 C px
Vector 90 Occ=0.000000D+00 E= 4.600072D-01
MO Center= 4.8D-01, 1.5D-01, -7.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.851182 9 C py 98 -0.420630 9 C py
21 0.387823 3 C py 68 -0.347551 7 C py
10 -0.315777 2 C py 110 0.311194 10 H s
36 0.303850 4 C py 6 0.301351 2 C py
40 -0.302476 4 C py 25 -0.289461 3 C py
Vector 91 Occ=0.000000D+00 E= 4.736905D-01
MO Center= 3.7D-01, -6.7D-02, -5.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.104797 2 C s 38 1.101341 4 C s
11 -0.985424 2 C pz 55 -0.961959 6 C s
85 -0.956751 8 C s 39 0.836589 4 C px
70 0.822955 7 C s 86 0.813258 8 C px
26 0.756861 3 C pz 58 -0.684789 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.855917D-01
MO Center= -1.1D-01, -2.0D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589070 2 C py 40 -0.590464 4 C py
6 -0.529804 2 C py 36 0.527769 4 C py
53 0.376207 6 C py 83 -0.374617 8 C py
168 -0.355632 16 N py 123 0.342131 13 N py
88 -0.330885 8 C pz 58 0.300007 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.060566D-01
MO Center= 1.8D-01, -9.9D-03, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.513641 6 C px 88 1.341559 8 C pz
9 -1.018486 2 C px 41 -0.940516 4 C pz
71 0.934724 7 C px 101 -0.841228 9 C px
86 0.758496 8 C px 24 -0.753896 3 C px
38 -0.671010 4 C s 8 0.664272 2 C s
Vector 94 Occ=0.000000D+00 E= 5.314323D-01
MO Center= -7.4D-02, -6.0D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.004251 3 C s 55 0.772624 6 C s
85 0.766309 8 C s 70 -0.729055 7 C s
8 -0.533500 2 C s 38 -0.535520 4 C s
82 -0.492970 8 C px 54 0.451543 6 C pz
22 -0.440257 3 C pz 102 -0.379069 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358011D-01
MO Center= -3.5D-01, 1.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.503293 7 C px 88 1.192699 8 C pz
56 1.102126 6 C px 73 0.929803 7 C pz
24 -0.911244 3 C px 101 -0.758623 9 C px
9 -0.590491 2 C px 41 -0.573857 4 C pz
26 -0.565955 3 C pz 55 0.475405 6 C s
Vector 96 Occ=0.000000D+00 E= 5.386514D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.712660 9 C py 25 0.534084 3 C py
57 -0.483716 6 C py 87 -0.479085 8 C py
21 -0.474077 3 C py 23 0.451490 3 C s
213 0.408092 19 N py 209 -0.391499 19 N py
70 -0.360234 7 C s 83 0.354033 8 C py
Vector 97 Occ=0.000000D+00 E= 5.560915D-01
MO Center= 7.3D-02, -5.8D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.669443 2 C py 40 -0.655171 4 C py
55 -0.649991 6 C s 85 0.651322 8 C s
87 -0.624786 8 C py 57 0.611787 6 C py
71 -0.420112 7 C px 24 -0.401768 3 C px
36 0.398391 4 C py 53 -0.391066 6 C py
Vector 98 Occ=0.000000D+00 E= 5.715314D-01
MO Center= 2.0D-01, 6.0D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926870 3 C py 168 -0.929895 16 N py
123 -0.896612 13 N py 10 -0.726343 2 C py
40 -0.721571 4 C py 124 -0.673902 13 N pz
70 0.661678 7 C s 72 0.595227 7 C py
167 0.579753 16 N px 151 -0.555926 15 O s
Vector 99 Occ=0.000000D+00 E= 6.062145D-01
MO Center= 8.2D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.597505 7 C px 101 -1.662203 9 C px
56 1.651824 6 C px 73 1.610204 7 C pz
88 1.594540 8 C pz 55 1.208469 6 C s
85 -1.181933 8 C s 103 -1.026161 9 C pz
9 -0.912546 2 C px 24 -0.868001 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084243D-01
MO Center= 1.5D-01, 4.8D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.603105 3 C s 41 -1.247304 4 C pz
70 -1.218360 7 C s 9 1.132226 2 C px
56 1.076057 6 C px 169 0.932697 16 N pz
122 -0.923967 13 N px 88 -0.875127 8 C pz
85 -0.712513 8 C s 214 0.705153 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.273449D-01
MO Center= 5.0D-01, 6.5D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.002487 13 N px 24 0.934292 3 C px
71 0.852978 7 C px 58 -0.827269 6 C pz
167 -0.816783 16 N px 9 0.777800 2 C px
86 -0.737772 8 C px 169 -0.694790 16 N pz
41 0.645223 4 C pz 85 -0.640968 8 C s
Vector 102 Occ=0.000000D+00 E= 6.307327D-01
MO Center= -2.5D-01, 1.7D-01, 4.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.219228 7 C s 88 1.042447 8 C pz
56 -1.028549 6 C px 102 0.768183 9 C py
11 0.764211 2 C pz 41 0.742210 4 C pz
168 -0.716126 16 N py 55 0.709436 6 C s
85 0.705631 8 C s 123 -0.698166 13 N py
Vector 103 Occ=0.000000D+00 E= 6.337939D-01
MO Center= -4.2D-01, -1.2D-01, 6.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.777321 19 N s 214 0.732120 19 N pz
70 0.727293 7 C s 103 -0.712008 9 C pz
73 -0.648002 7 C pz 39 0.513336 4 C px
11 -0.505106 2 C pz 212 -0.462440 19 N px
101 0.457797 9 C px 23 -0.400928 3 C s
Vector 104 Occ=0.000000D+00 E= 6.520312D-01
MO Center= 7.2D-01, -4.4D-02, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.572248 7 C pz 103 1.233491 9 C pz
71 -0.978217 7 C px 101 -0.761157 9 C px
56 -0.748541 6 C px 88 0.736548 8 C pz
55 -0.720584 6 C s 85 -0.717930 8 C s
211 0.553698 19 N s 66 0.523209 7 C s
Vector 105 Occ=0.000000D+00 E= 6.861564D-01
MO Center= -3.3D-01, -5.3D-02, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.806836 2 C s 24 -1.780946 3 C px
38 -1.786945 4 C s 212 1.639227 19 N px
39 -1.319226 4 C px 58 1.323298 6 C pz
124 1.287755 13 N pz 88 -1.115191 8 C pz
26 -1.091108 3 C pz 168 -1.094145 16 N py
Vector 106 Occ=0.000000D+00 E= 6.916661D-01
MO Center= -2.1D-01, 2.8D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.707157 7 C s 88 2.513164 8 C pz
56 -2.432937 6 C px 124 -1.625819 13 N pz
8 -1.611297 2 C s 38 -1.616745 4 C s
211 1.425105 19 N s 167 1.320086 16 N px
11 1.309493 2 C pz 41 1.257317 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996063D-01
MO Center= -4.8D-01, 5.7D-02, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.110277 3 C px 212 -1.693700 19 N px
26 1.313186 3 C pz 9 1.135378 2 C px
214 -1.047179 19 N pz 38 0.981927 4 C s
8 -0.967882 2 C s 41 0.962538 4 C pz
168 -0.926591 16 N py 123 0.914667 13 N py
Vector 108 Occ=0.000000D+00 E= 7.040257D-01
MO Center= -1.9D-01, -5.6D-02, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.368881 3 C py 72 1.296615 7 C py
23 1.265370 3 C s 40 0.907332 4 C py
57 -0.911538 6 C py 10 0.872477 2 C py
87 -0.865501 8 C py 70 -0.747667 7 C s
41 -0.711150 4 C pz 102 -0.702153 9 C py
Vector 109 Occ=0.000000D+00 E= 7.142649D-01
MO Center= -6.9D-02, -9.0D-02, 1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.843331 7 C py 87 0.830301 8 C py
57 0.818606 6 C py 102 0.741891 9 C py
213 0.739881 19 N py 25 -0.635502 3 C py
111 0.592401 10 H s 85 0.527693 8 C s
123 -0.514771 13 N py 55 0.511927 6 C s
Vector 110 Occ=0.000000D+00 E= 7.184897D-01
MO Center= 2.4D-01, 1.4D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.624321 8 C pz 56 -1.562557 6 C px
24 1.502103 3 C px 41 1.192916 4 C pz
11 -1.137069 2 C pz 26 1.073367 3 C pz
85 -1.017121 8 C s 124 0.970513 13 N pz
55 0.793549 6 C s 212 -0.794709 19 N px
Vector 111 Occ=0.000000D+00 E= 7.194769D-01
MO Center= -8.0D-01, 3.5D-02, 1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.587469 3 C s 39 -2.798316 4 C px
11 2.073298 2 C pz 86 -2.000781 8 C px
9 1.898210 2 C px 70 -1.901046 7 C s
73 -1.879860 7 C pz 55 1.787429 6 C s
58 1.635396 6 C pz 85 1.639013 8 C s
Vector 112 Occ=0.000000D+00 E= 7.335435D-01
MO Center= 4.9D-01, -1.3D-03, -7.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.238255 8 C s 55 2.212578 6 C s
71 1.748354 7 C px 38 1.568902 4 C s
8 -1.553795 2 C s 88 1.370554 8 C pz
24 1.124820 3 C px 73 1.093448 7 C pz
124 -1.079194 13 N pz 58 -1.024462 6 C pz
Vector 113 Occ=0.000000D+00 E= 7.581725D-01
MO Center= 8.3D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.619510 8 C s 55 1.433592 6 C s
11 1.220124 2 C pz 39 -1.174421 4 C px
26 -1.096567 3 C pz 211 0.914951 19 N s
70 -0.877471 7 C s 102 -0.841303 9 C py
49 -0.815778 5 H s 111 -0.776952 10 H s
Vector 114 Occ=0.000000D+00 E= 7.597633D-01
MO Center= -4.6D-01, 1.0D-01, 8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.775519 6 C s 9 1.720441 2 C px
85 -1.602659 8 C s 41 1.317990 4 C pz
212 1.317002 19 N px 166 -1.296396 16 N s
121 1.238468 13 N s 2 -1.202460 1 H s
39 1.200489 4 C px 86 -1.172718 8 C px
Vector 115 Occ=0.000000D+00 E= 7.858957D-01
MO Center= 5.9D-02, 1.5D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.241924 2 C pz 55 2.200961 6 C s
85 2.192318 8 C s 39 -2.156334 4 C px
26 -1.792561 3 C pz 211 1.425905 19 N s
2 -1.260403 1 H s 49 -1.258759 5 H s
86 -1.225812 8 C px 58 1.193787 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.984905D-01
MO Center= 6.3D-01, -3.0D-02, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.784979 3 C px 85 -0.678524 8 C s
55 0.670401 6 C s 121 -0.669163 13 N s
166 0.666109 16 N s 11 -0.578584 2 C pz
183 0.556255 17 O py 153 0.552505 15 O py
198 -0.545750 18 O py 138 -0.528305 14 O py
Vector 117 Occ=0.000000D+00 E= 8.114451D-01
MO Center= 3.0D-01, -1.0D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.780920 3 C s 39 -1.652098 4 C px
86 -1.637490 8 C px 73 -1.597541 7 C pz
11 1.293771 2 C pz 58 1.260513 6 C pz
56 1.238046 6 C px 70 -1.234505 7 C s
26 -1.149233 3 C pz 9 1.080372 2 C px
Vector 118 Occ=0.000000D+00 E= 8.231229D-01
MO Center= 9.8D-02, 2.2D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.866945 3 C s 70 -1.822934 7 C s
56 1.216396 6 C px 88 -1.194974 8 C pz
9 1.000521 2 C px 41 -0.919271 4 C pz
111 0.903268 10 H s 73 -0.667534 7 C pz
211 0.606122 19 N s 242 -0.551544 21 O px
Vector 119 Occ=0.000000D+00 E= 8.440398D-01
MO Center= 6.1D-01, 1.2D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.124046 3 C px 55 1.903943 6 C s
85 -1.913238 8 C s 41 1.727288 4 C pz
9 1.637652 2 C px 26 1.317106 3 C pz
38 1.309542 4 C s 8 -1.291159 2 C s
124 -1.013466 13 N pz 167 -0.940478 16 N px
Vector 120 Occ=0.000000D+00 E= 8.572399D-01
MO Center= 1.7D-01, -7.7D-02, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.679162 7 C s 100 -1.548693 9 C s
23 -1.223109 3 C s 88 0.940615 8 C pz
8 -0.865721 2 C s 38 -0.849379 4 C s
58 0.820597 6 C pz 41 0.657789 4 C pz
56 -0.655459 6 C px 66 -0.629461 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641135D-01
MO Center= -1.2D+00, 5.7D-02, 2.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.703881 20 O py 243 -0.702443 21 O py
224 -0.575950 20 O py 239 0.575164 21 O py
55 0.352041 6 C s 123 0.353147 13 N py
85 -0.345960 8 C s 168 -0.338617 16 N py
88 -0.332042 8 C pz 56 -0.301611 6 C px
Vector 122 Occ=0.000000D+00 E= 8.776475D-01
MO Center= 9.8D-01, -1.5D-01, -5.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 -1.112051 13 N pz 70 1.097518 7 C s
38 -1.058355 4 C s 100 -1.047573 9 C s
23 1.014980 3 C s 136 0.998347 14 O s
123 -0.917566 13 N py 168 -0.805108 16 N py
151 -0.785861 15 O s 196 -0.776557 18 O s
Vector 123 Occ=0.000000D+00 E= 8.778520D-01
MO Center= -1.6D-01, 7.1D-02, -7.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.517076 2 C s 38 -1.116469 4 C s
88 -1.008127 8 C pz 71 -0.727319 7 C px
181 -0.690740 17 O s 34 0.668847 4 C s
56 -0.659840 6 C px 11 -0.627219 2 C pz
4 -0.556802 2 C s 166 0.532866 16 N s
Vector 124 Occ=0.000000D+00 E= 8.894303D-01
MO Center= 1.9D-01, -8.5D-03, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.214336 8 C pz 56 1.770987 6 C px
71 1.675837 7 C px 58 -1.359018 6 C pz
38 1.183997 4 C s 8 -1.165806 2 C s
11 1.081461 2 C pz 73 1.047679 7 C pz
168 0.994472 16 N py 124 -0.960001 13 N pz
Vector 125 Occ=0.000000D+00 E= 8.920500D-01
MO Center= 8.2D-01, -7.0D-02, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.233946 3 C s 100 1.107819 9 C s
9 0.914660 2 C px 70 0.892119 7 C s
41 -0.855354 4 C pz 115 -0.828611 12 H s
113 -0.799921 11 H s 136 0.663419 14 O s
124 -0.628682 13 N pz 103 -0.613099 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.117606D-01
MO Center= -8.1D-01, 1.9D-01, 1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.646602 19 N s 23 1.365079 3 C s
55 -0.934431 6 C s 85 -0.932513 8 C s
41 -0.925250 4 C pz 226 -0.829978 20 O s
241 -0.828674 21 O s 9 0.765102 2 C px
73 0.683915 7 C pz 227 0.604484 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125026D-01
MO Center= -1.6D-01, 1.3D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.997202 7 C px 88 2.721774 8 C pz
56 2.126602 6 C px 58 -1.861386 6 C pz
73 1.855022 7 C pz 11 1.595443 2 C pz
41 -1.587441 4 C pz 24 -1.178004 3 C px
55 1.101039 6 C s 85 -1.104272 8 C s
Vector 128 Occ=0.000000D+00 E= 9.218258D-01
MO Center= -1.6D+00, -1.6D-02, 2.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.147082 19 N py 243 -0.933245 21 O py
228 -0.918070 20 O py 55 0.743061 6 C s
85 0.731529 8 C s 11 0.635118 2 C pz
239 0.531569 21 O py 224 0.527510 20 O py
39 -0.491066 4 C px 25 -0.487085 3 C py
Vector 129 Occ=0.000000D+00 E= 9.601546D-01
MO Center= 3.5D-01, 2.6D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.368102 9 C s 11 -1.013296 2 C pz
39 0.941870 4 C px 214 0.787992 19 N pz
124 0.746704 13 N pz 121 -0.727000 13 N s
55 -0.719556 6 C s 85 -0.722242 8 C s
166 -0.715345 16 N s 151 0.692293 15 O s
Vector 130 Occ=0.000000D+00 E= 9.809201D-01
MO Center= -4.8D-01, 1.6D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.936545 7 C s 86 1.600353 8 C px
39 1.572402 4 C px 26 1.426395 3 C pz
73 1.422942 7 C pz 11 -1.280087 2 C pz
100 -1.272005 9 C s 58 -1.239018 6 C pz
85 -1.219254 8 C s 55 -1.207307 6 C s
Vector 131 Occ=0.000000D+00 E= 9.916094D-01
MO Center= 3.5D-01, 1.8D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.121269 9 C s 122 0.977249 13 N px
169 -0.783903 16 N pz 96 -0.767074 9 C s
241 0.769528 21 O s 226 0.763208 20 O s
214 -0.738475 19 N pz 11 0.726340 2 C pz
39 -0.672058 4 C px 113 -0.668408 11 H s
Vector 132 Occ=0.000000D+00 E= 9.952267D-01
MO Center= 4.4D-01, -1.5D-01, -7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.746674 6 C s 85 -2.722776 8 C s
71 1.968565 7 C px 73 1.192903 7 C pz
88 0.828639 8 C pz 58 -0.733698 6 C pz
51 -0.601265 6 C s 81 0.602803 8 C s
56 0.571145 6 C px 38 -0.568071 4 C s
Vector 133 Occ=0.000000D+00 E= 1.001910D+00
MO Center= -2.0D-01, 2.8D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.533323 8 C s 11 1.522721 2 C pz
55 -1.524097 6 C s 8 1.437230 2 C s
38 -1.436437 4 C s 39 1.206161 4 C px
2 -1.179606 1 H s 24 -1.183131 3 C px
49 1.170183 5 H s 41 -0.958879 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.020777D+00
MO Center= 4.5D-01, -9.2D-02, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.391040 8 C pz 56 1.966214 6 C px
71 1.445214 7 C px 166 -1.366217 16 N s
58 -1.351680 6 C pz 121 1.342310 13 N s
38 1.130249 4 C s 8 -1.114840 2 C s
151 -1.051726 15 O s 196 1.044891 18 O s
Vector 135 Occ=0.000000D+00 E= 1.028078D+00
MO Center= 7.0D-01, -3.0D-01, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.225931 3 C s 39 -0.999270 4 C px
58 0.955192 6 C pz 70 0.959785 7 C s
9 0.872284 2 C px 8 -0.776548 2 C s
38 -0.765071 4 C s 88 0.752913 8 C pz
86 -0.710307 8 C px 124 -0.697137 13 N pz
Vector 136 Occ=0.000000D+00 E= 1.037111D+00
MO Center= 4.9D-01, -1.2D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.698924 9 C s 73 2.340065 7 C pz
23 -1.986910 3 C s 56 -1.795272 6 C px
86 1.517463 8 C px 71 -1.444978 7 C px
88 1.267842 8 C pz 70 1.164906 7 C s
9 -0.938861 2 C px 102 0.914582 9 C py
Vector 137 Occ=0.000000D+00 E= 1.045567D+00
MO Center= 8.0D-02, 6.0D-02, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.590113 7 C px 88 2.550812 8 C pz
56 2.184656 6 C px 38 1.933845 4 C s
8 -1.922291 2 C s 73 1.560574 7 C pz
58 -1.420149 6 C pz 169 1.073642 16 N pz
122 0.990613 13 N px 41 -0.848700 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.064029D+00
MO Center= 4.1D-01, -2.0D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.463613 4 C s 8 1.452417 2 C s
121 1.381697 13 N s 166 -1.355552 16 N s
167 1.080430 16 N px 136 -1.011726 14 O s
55 0.996719 6 C s 181 0.994795 17 O s
85 -0.986993 8 C s 71 0.962778 7 C px
Vector 139 Occ=0.000000D+00 E= 1.088073D+00
MO Center= 5.0D-01, -8.0D-02, -7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.319183 7 C s 8 -3.345858 2 C s
38 -3.256368 4 C s 88 2.949932 8 C pz
56 -2.466772 6 C px 23 1.732403 3 C s
58 1.611748 6 C pz 151 -1.258223 15 O s
100 -1.192012 9 C s 196 -1.179435 18 O s
Vector 140 Occ=0.000000D+00 E= 1.090445D+00
MO Center= -9.5D-02, -6.0D-02, 8.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.181725 16 N s 121 1.086089 13 N s
58 -0.971933 6 C pz 38 0.864200 4 C s
86 -0.852626 8 C px 196 0.759151 18 O s
151 -0.628610 15 O s 136 -0.624004 14 O s
181 0.625525 17 O s 9 0.564673 2 C px
Vector 141 Occ=0.000000D+00 E= 1.101200D+00
MO Center= -7.0D-02, 9.1D-02, 1.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -2.327065 16 N s 86 2.307240 8 C px
121 -2.317267 13 N s 122 1.853819 13 N px
58 -1.829839 6 C pz 169 -1.553386 16 N pz
56 -1.511433 6 C px 214 1.371411 19 N pz
55 1.267012 6 C s 85 1.269133 8 C s
Vector 142 Occ=0.000000D+00 E= 1.157818D+00
MO Center= -3.8D-01, 9.9D-02, 7.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.322320 8 C pz 56 4.983663 6 C px
41 -4.727602 4 C pz 24 -4.300460 3 C px
9 -4.126020 2 C px 71 3.711018 7 C px
26 -2.705455 3 C pz 11 2.573516 2 C pz
73 2.221934 7 C pz 58 -1.683511 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163518D+00
MO Center= -3.1D-01, -6.5D-02, 3.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.674559 3 C s 55 -2.146875 6 C s
85 -1.981991 8 C s 166 1.803816 16 N s
214 1.709247 19 N pz 121 1.597543 13 N s
41 -1.525358 4 C pz 73 1.424112 7 C pz
9 1.360975 2 C px 56 1.339680 6 C px
Vector 144 Occ=0.000000D+00 E= 1.179122D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.026564 7 C px 88 2.927816 8 C pz
58 -2.780499 6 C pz 85 -2.744614 8 C s
55 2.714546 6 C s 121 2.641865 13 N s
166 -2.599561 16 N s 56 1.922813 6 C px
73 1.892478 7 C pz 9 -1.789189 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184226D+00
MO Center= -1.1D+00, 1.8D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.279292 3 C s 85 -0.913265 8 C s
55 -0.818906 6 C s 211 -0.763016 19 N s
70 0.738272 7 C s 219 -0.741892 19 N dyz
73 0.711253 7 C pz 214 0.681126 19 N pz
31 0.631976 3 C dyz 8 -0.571113 2 C s
Vector 146 Occ=0.000000D+00 E= 1.218704D+00
MO Center= 1.7D-01, 6.5D-02, -2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.410379 3 C s 121 -2.291535 13 N s
166 -2.295260 16 N s 70 1.874809 7 C s
136 1.862540 14 O s 181 1.864757 17 O s
8 -1.833890 2 C s 38 -1.835300 4 C s
73 1.716104 7 C pz 196 1.549658 18 O s
Vector 147 Occ=0.000000D+00 E= 1.248557D+00
MO Center= -4.2D-01, 4.2D-02, 6.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.711268 3 C px 8 4.307504 2 C s
38 -4.318403 4 C s 26 -2.923948 3 C pz
41 -1.772880 4 C pz 9 -1.719794 2 C px
212 1.560200 19 N px 214 0.959536 19 N pz
55 0.945783 6 C s 85 -0.934295 8 C s
Vector 148 Occ=0.000000D+00 E= 1.276337D+00
MO Center= 4.2D-02, -2.3D-03, -3.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.575480 6 C s 85 2.579068 8 C s
39 2.359494 4 C px 86 -2.083458 8 C px
56 -2.058197 6 C px 121 2.026021 13 N s
166 -1.998333 16 N s 11 1.875477 2 C pz
38 1.592616 4 C s 8 -1.566741 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287443D+00
MO Center= -1.2D+00, 7.2D-03, 1.9D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.120597 4 C s 8 1.111656 2 C s
86 1.076465 8 C px 121 -0.850877 13 N s
58 0.842838 6 C pz 166 0.836409 16 N s
216 -0.764915 19 N dxy 39 -0.747383 4 C px
56 0.735668 6 C px 24 -0.713245 3 C px
Vector 150 Occ=0.000000D+00 E= 1.297636D+00
MO Center= 1.6D-01, 1.5D-02, -2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.172682 9 C s 211 -2.458355 19 N s
23 2.181419 3 C s 73 2.012694 7 C pz
26 1.876633 3 C pz 196 1.262637 18 O s
71 -1.255499 7 C px 151 1.248029 15 O s
214 1.157780 19 N pz 24 -1.142849 3 C px
Vector 151 Occ=0.000000D+00 E= 1.320157D+00
MO Center= 2.4D-01, 4.3D-02, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.629020 19 N s 26 -2.046751 3 C pz
24 1.283530 3 C px 39 -1.266129 4 C px
11 1.075655 2 C pz 9 0.693197 2 C px
88 -0.682957 8 C pz 56 0.635060 6 C px
226 -0.583729 20 O s 241 -0.586519 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332519D+00
MO Center= 4.1D-01, 6.8D-02, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.930557 2 C s 38 -2.860965 4 C s
24 -1.777207 3 C px 56 -1.561375 6 C px
85 -1.476032 8 C s 121 1.470396 13 N s
88 -1.251721 8 C pz 55 1.045341 6 C s
166 -1.046324 16 N s 26 -0.971315 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.333890D+00
MO Center= 5.5D-01, -6.3D-02, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.401466 7 C s 55 -1.719838 6 C s
166 1.687077 16 N s 136 -1.445005 14 O s
85 -1.381501 8 C s 181 -1.384751 17 O s
121 1.328027 13 N s 88 1.271053 8 C pz
100 1.051673 9 C s 58 0.912433 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341780D+00
MO Center= -6.6D-01, 6.4D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.002235 2 C s 38 -1.000418 4 C s
58 0.729655 6 C pz 86 0.599242 8 C px
43 0.585596 4 C dxy 28 -0.574632 3 C dxy
13 0.558740 2 C dxy 24 -0.479755 3 C px
216 0.409682 19 N dxy 88 -0.396729 8 C pz
Vector 155 Occ=0.000000D+00 E= 1.381008D+00
MO Center= -1.8D-01, 6.1D-02, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.309508 7 C s 26 -4.089171 3 C pz
211 3.669174 19 N s 56 -2.966606 6 C px
24 2.513598 3 C px 73 2.489803 7 C pz
88 2.275768 8 C pz 38 -2.135254 4 C s
8 -2.122049 2 C s 86 2.105869 8 C px
Vector 156 Occ=0.000000D+00 E= 1.392065D+00
MO Center= 1.3D-01, -2.7D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.819560 2 C s 38 -3.816460 4 C s
24 -3.058221 3 C px 181 -1.954289 17 O s
136 1.943496 14 O s 26 -1.872559 3 C pz
9 -1.860332 2 C px 166 1.786927 16 N s
121 -1.759281 13 N s 58 1.559614 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433862D+00
MO Center= 4.6D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.791379 8 C px 58 3.235425 6 C pz
151 -2.452881 15 O s 196 2.452135 18 O s
8 2.217423 2 C s 38 -2.214918 4 C s
122 2.044625 13 N px 56 1.941012 6 C px
169 1.868102 16 N pz 39 -1.835983 4 C px
Vector 158 Occ=0.000000D+00 E= 1.455877D+00
MO Center= -6.1D-01, -1.2D-02, 1.0D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.250764 3 C s 211 -3.217402 19 N s
226 2.849413 20 O s 241 2.859735 21 O s
100 -2.490196 9 C s 9 1.782194 2 C px
41 -1.683413 4 C pz 73 -1.576064 7 C pz
38 -1.562143 4 C s 8 -1.531370 2 C s
Vector 159 Occ=0.000000D+00 E= 1.493120D+00
MO Center= 2.7D-01, 9.1D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.271105 8 C pz 124 -2.861456 13 N pz
181 -2.823869 17 O s 136 2.765493 14 O s
58 -2.627499 6 C pz 38 2.552580 4 C s
8 -2.536249 2 C s 167 -2.496586 16 N px
56 2.369503 6 C px 151 -2.355370 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503643D+00
MO Center= 6.0D-01, 1.2D-02, -9.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.267692 9 C s 73 3.129092 7 C pz
70 -2.894485 7 C s 136 -2.755210 14 O s
181 -2.708127 17 O s 58 -2.500064 6 C pz
86 1.967167 8 C px 71 -1.954864 7 C px
167 -1.804785 16 N px 88 -1.756474 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541314D+00
MO Center= 5.6D-01, -9.6D-02, -9.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.857106 7 C s 56 -3.467061 6 C px
88 2.943832 8 C pz 196 -2.330030 18 O s
151 -2.305547 15 O s 73 2.292924 7 C pz
55 -2.109062 6 C s 85 -2.108124 8 C s
124 -1.976401 13 N pz 86 1.803015 8 C px
Vector 162 Occ=0.000000D+00 E= 1.564771D+00
MO Center= -1.6D-01, -7.2D-02, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.545195 3 C s 100 2.014254 9 C s
211 -1.894677 19 N s 38 -1.483518 4 C s
8 -1.467865 2 C s 241 1.296091 21 O s
226 1.283303 20 O s 73 1.267199 7 C pz
26 -0.852181 3 C pz 70 -0.852425 7 C s
Vector 163 Occ=0.000000D+00 E= 1.596065D+00
MO Center= -1.2D+00, 6.0D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.970089 3 C px 212 -5.153819 19 N px
8 -5.024421 2 C s 38 5.030011 4 C s
226 4.697476 20 O s 241 -4.683404 21 O s
26 3.696906 3 C pz 214 -3.189994 19 N pz
9 2.268623 2 C px 41 2.158941 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603446D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.987728 4 C s 8 0.911450 2 C s
249 -0.802321 21 O dyz 231 0.689864 20 O dxy
25 -0.657723 3 C py 23 -0.627680 3 C s
88 -0.624595 8 C pz 181 -0.587225 17 O s
136 -0.578083 14 O s 124 0.510531 13 N pz
Vector 165 Occ=0.000000D+00 E= 1.615138D+00
MO Center= 1.2D-01, 5.2D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.663251 4 C s 8 4.625221 2 C s
85 -4.096487 8 C s 55 -4.075348 6 C s
23 -3.687504 3 C s 58 -2.871317 6 C pz
11 -2.624378 2 C pz 39 2.618475 4 C px
86 2.312079 8 C px 151 1.979033 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619637D+00
MO Center= 5.7D-02, -1.4D-02, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -1.143475 3 C px 8 1.121273 2 C s
38 -0.810537 4 C s 26 -0.611478 3 C pz
212 0.566926 19 N px 71 -0.556520 7 C px
55 -0.470599 6 C s 86 0.410862 8 C px
9 -0.375150 2 C px 241 0.375887 21 O s
Vector 167 Occ=0.000000D+00 E= 1.625267D+00
MO Center= 7.9D-02, 3.4D-02, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.887322 6 C s 85 1.896466 8 C s
211 1.808398 19 N s 73 -1.584063 7 C pz
100 -1.388204 9 C s 23 1.310498 3 C s
70 -1.306480 7 C s 38 -1.238636 4 C s
8 -1.219490 2 C s 86 -1.130950 8 C px
Vector 168 Occ=0.000000D+00 E= 1.648902D+00
MO Center= -3.9D-01, -1.8D-02, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.210494 3 C px 8 -1.465727 2 C s
38 1.435717 4 C s 26 1.369684 3 C pz
41 1.055232 4 C pz 166 0.858277 16 N s
121 -0.842589 13 N s 212 -0.824483 19 N px
11 -0.813825 2 C pz 9 0.776473 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661348D+00
MO Center= 1.7D-01, 3.0D-02, -4.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.255165 7 C pz 88 1.711971 8 C pz
86 1.491856 8 C px 85 -1.440269 8 C s
136 1.259225 14 O s 100 1.231689 9 C s
121 -1.217739 13 N s 151 -1.179369 15 O s
56 1.172580 6 C px 124 -1.111601 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661769D+00
MO Center= 4.6D-01, -5.8D-02, -6.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.198826 7 C pz 100 3.976802 9 C s
71 -3.199125 7 C px 55 -2.860121 6 C s
85 -2.510004 8 C s 86 2.405036 8 C px
56 -2.099589 6 C px 58 -2.071185 6 C pz
70 1.655085 7 C s 8 1.386009 2 C s
Vector 171 Occ=0.000000D+00 E= 1.688550D+00
MO Center= 2.6D-01, 2.6D-01, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.288130 6 C s 85 -4.294891 8 C s
8 3.936015 2 C s 38 3.932760 4 C s
70 3.644327 7 C s 23 -3.276242 3 C s
39 2.591915 4 C px 11 -2.426853 2 C pz
73 2.394224 7 C pz 86 2.233236 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705596D+00
MO Center= -1.8D+00, 5.4D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194696 21 O dyz 231 1.144036 20 O dxy
234 -0.377175 20 O dyz 56 0.314779 6 C px
88 0.314598 8 C pz 8 -0.201151 2 C s
38 0.200049 4 C s 166 0.195160 16 N s
121 -0.193891 13 N s 71 0.178114 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723118D+00
MO Center= 7.1D-01, -1.1D-01, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.262004 3 C px 41 1.025762 4 C pz
9 0.924307 2 C px 212 -0.874156 19 N px
26 0.850185 3 C pz 88 -0.852300 8 C pz
226 0.843835 20 O s 241 -0.770707 21 O s
55 0.650055 6 C s 11 -0.632181 2 C pz
Vector 174 Occ=0.000000D+00 E= 1.724616D+00
MO Center= 5.0D-01, -1.7D-01, -9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.281742 7 C s 56 -1.978961 6 C px
88 1.563663 8 C pz 73 1.521144 7 C pz
211 1.492875 19 N s 85 -1.305542 8 C s
55 -1.263825 6 C s 86 1.113517 8 C px
71 -1.002019 7 C px 23 -0.817516 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738304D+00
MO Center= 3.1D-01, 3.8D-02, -5.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.436135 7 C px 226 -1.181165 20 O s
212 1.170134 19 N px 241 1.165302 21 O s
24 -1.011120 3 C px 58 -0.949854 6 C pz
151 -0.944496 15 O s 136 0.933493 14 O s
181 -0.933389 17 O s 196 0.936595 18 O s
Vector 176 Occ=0.000000D+00 E= 1.770246D+00
MO Center= -3.9D-01, 1.0D-01, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.991231 2 C s 38 -2.646104 4 C s
24 -2.056323 3 C px 58 1.445440 6 C pz
86 1.413973 8 C px 85 -1.140649 8 C s
9 -1.099282 2 C px 26 -1.049535 3 C pz
55 0.974211 6 C s 39 -0.875727 4 C px
Vector 177 Occ=0.000000D+00 E= 1.771222D+00
MO Center= 5.5D-01, -2.4D-01, -1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.727954 9 C s 23 2.559728 3 C s
38 -2.336571 4 C s 70 -2.257841 7 C s
26 -1.919989 3 C pz 39 -1.788042 4 C px
8 -1.712716 2 C s 11 1.301358 2 C pz
73 1.288689 7 C pz 55 1.237154 6 C s
Vector 178 Occ=0.000000D+00 E= 1.800940D+00
MO Center= 6.7D-02, 2.7D-02, -7.1D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.623734 2 C s 38 7.569860 4 C s
55 -7.356145 6 C s 85 -7.327100 8 C s
23 -6.783356 3 C s 26 5.438489 3 C pz
39 5.260748 4 C px 73 5.118186 7 C pz
11 -4.807955 2 C pz 70 4.304237 7 C s
Vector 179 Occ=0.000000D+00 E= 1.805106D+00
MO Center= 1.5D-01, 4.8D-02, -2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.367369 8 C s 71 -1.285909 7 C px
58 1.213727 6 C pz 73 -1.176511 7 C pz
166 1.023132 16 N s 121 -0.925419 13 N s
38 -0.884984 4 C s 55 -0.681279 6 C s
86 0.639645 8 C px 101 0.603247 9 C px
Vector 180 Occ=0.000000D+00 E= 1.809505D+00
MO Center= -8.6D-01, -2.6D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.592131 2 C s 38 3.584035 4 C s
55 -3.330794 6 C s 23 -3.303479 3 C s
85 -3.241016 8 C s 70 2.723429 7 C s
39 2.377894 4 C px 86 2.311193 8 C px
73 2.248947 7 C pz 11 -2.154352 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836130D+00
MO Center= 6.0D-01, -1.9D-01, -9.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.543949 6 C pz 71 -3.413686 7 C px
88 -3.204276 8 C pz 166 2.312734 16 N s
86 2.256623 8 C px 121 -2.266618 13 N s
73 -2.193377 7 C pz 38 -2.087359 4 C s
8 2.009758 2 C s 56 -1.801266 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839347D+00
MO Center= -1.2D+00, 5.2D-02, 2.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.044204 19 N s 23 2.863936 3 C s
55 2.532201 6 C s 85 2.479944 8 C s
73 -2.379939 7 C pz 8 -2.136218 2 C s
70 -2.113185 7 C s 86 -2.116070 8 C px
38 -2.038718 4 C s 58 1.811779 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842765D+00
MO Center= -1.1D-01, 1.3D-02, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.892090 7 C s 8 2.709372 2 C s
38 2.660848 4 C s 23 -2.581693 3 C s
55 -2.572704 6 C s 85 -2.535558 8 C s
86 1.963146 8 C px 39 1.889482 4 C px
73 1.845984 7 C pz 58 -1.718662 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853318D+00
MO Center= 4.7D-01, 5.0D-02, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.022610 7 C pz 86 2.682269 8 C px
70 2.651378 7 C s 121 -2.597960 13 N s
166 -2.586271 16 N s 100 2.111135 9 C s
56 -2.005688 6 C px 58 -1.998783 6 C pz
71 -1.878542 7 C px 55 -1.673159 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856010D+00
MO Center= 5.5D-01, 4.2D-02, -8.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.224232 6 C px 121 -2.080898 13 N s
166 2.085627 16 N s 88 1.902186 8 C pz
71 1.748658 7 C px 86 1.158870 8 C px
9 -1.082073 2 C px 73 1.063003 7 C pz
41 -0.924272 4 C pz 136 0.848159 14 O s
Vector 186 Occ=0.000000D+00 E= 1.900183D+00
MO Center= -1.5D-01, 3.9D-02, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.489262 6 C px 88 1.344349 8 C pz
71 1.182688 7 C px 9 -0.940635 2 C px
41 -0.800485 4 C pz 169 0.733421 16 N pz
73 0.711761 7 C pz 122 0.605193 13 N px
39 -0.553990 4 C px 86 0.527096 8 C px
Vector 187 Occ=0.000000D+00 E= 1.903899D+00
MO Center= 4.4D-01, -1.5D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.927960 7 C s 211 1.253727 19 N s
56 -1.246984 6 C px 88 1.085472 8 C pz
26 -1.012001 3 C pz 86 0.774131 8 C px
41 0.679503 4 C pz 122 0.658528 13 N px
38 -0.647407 4 C s 8 -0.638509 2 C s
Vector 188 Occ=0.000000D+00 E= 1.947530D+00
MO Center= 2.6D-01, 1.4D-01, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.845478 7 C s 73 3.785391 7 C pz
56 -3.372375 6 C px 86 3.193844 8 C px
100 2.546326 9 C s 71 -2.348057 7 C px
88 2.210607 8 C pz 169 -2.192334 16 N pz
23 -2.101081 3 C s 58 -1.833618 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960466D+00
MO Center= 6.1D-01, -1.5D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.227221 16 N px 38 -2.129671 4 C s
8 2.108218 2 C s 181 1.985509 17 O s
124 1.965612 13 N pz 136 -1.972689 14 O s
58 1.688225 6 C pz 86 1.413840 8 C px
24 -1.234054 3 C px 122 1.184074 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969453D+00
MO Center= -5.4D-01, 2.7D-04, 8.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.411456 7 C s 23 -1.902655 3 C s
214 -1.620815 19 N pz 88 1.495929 8 C pz
167 1.301420 16 N px 56 -1.154583 6 C px
124 -1.094347 13 N pz 181 1.077545 17 O s
136 1.065517 14 O s 8 -1.020606 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985333D+00
MO Center= 6.5D-03, 3.2D-02, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.879311 19 N px 169 -1.861734 16 N pz
196 -1.852735 18 O s 151 1.819794 15 O s
241 -1.546394 21 O s 226 1.531052 20 O s
122 -1.382808 13 N px 85 -1.229445 8 C s
124 1.231400 13 N pz 55 1.216555 6 C s
Vector 192 Occ=0.000000D+00 E= 1.994926D+00
MO Center= 3.0D-01, -6.0D-02, -4.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.661810 13 N pz 136 -2.353022 14 O s
23 -2.330738 3 C s 167 -2.332938 16 N px
181 -2.337569 17 O s 151 1.844018 15 O s
196 1.823967 18 O s 70 -1.812636 7 C s
168 1.672092 16 N py 8 1.658251 2 C s
Vector 193 Occ=0.000000D+00 E= 2.023617D+00
MO Center= 2.3D-01, 1.7D-02, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.816572 8 C dxy 63 0.779716 6 C dyz
55 0.765686 6 C s 212 0.765109 19 N px
85 -0.752573 8 C s 226 -0.624090 20 O s
241 0.620140 21 O s 38 -0.611401 4 C s
8 0.581118 2 C s 16 -0.572614 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.034598D+00
MO Center= -8.8D-01, 3.8D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.718396 19 N px 24 4.637528 3 C px
38 3.727753 4 C s 8 -3.695005 2 C s
226 3.631829 20 O s 241 -3.623219 21 O s
214 -2.935951 19 N pz 26 2.853714 3 C pz
9 2.246149 2 C px 41 1.936989 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051387D+00
MO Center= -5.6D-03, -1.6D-02, 2.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.611902 2 C s 38 2.498885 4 C s
58 -2.462719 6 C pz 85 -2.369320 8 C s
55 -2.331797 6 C s 73 2.146310 7 C pz
86 2.122326 8 C px 100 2.074492 9 C s
23 -1.873134 3 C s 71 -1.309876 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065023D+00
MO Center= -6.2D-01, 2.3D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.879130 3 C dyz 246 0.701558 21 O dxy
26 0.637628 3 C pz 234 -0.605717 20 O dyz
13 -0.567649 2 C dxy 73 0.564810 7 C pz
214 0.551564 19 N pz 100 0.519517 9 C s
28 -0.506405 3 C dxy 70 0.494773 7 C s
Vector 197 Occ=0.000000D+00 E= 2.084968D+00
MO Center= 2.6D-01, -3.9D-03, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.828263 4 C s 8 2.789621 2 C s
212 2.135462 19 N px 24 -2.085064 3 C px
71 -1.773789 7 C px 56 -1.709196 6 C px
88 -1.679632 8 C pz 226 -1.518554 20 O s
241 1.514343 21 O s 214 1.330387 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107116D+00
MO Center= 3.0D-01, -2.1D-02, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.519308 7 C pz 70 3.366541 7 C s
100 2.491402 9 C s 55 -2.478340 6 C s
85 -2.470491 8 C s 86 2.411408 8 C px
71 -2.175254 7 C px 56 -2.019706 6 C px
121 -2.026361 13 N s 166 -2.013795 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124554D+00
MO Center= 2.4D-01, -1.3D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.647552 9 C s 70 -0.574992 7 C s
63 0.517614 6 C dyz 107 0.515858 9 C dyy
16 0.507697 2 C dyz 43 -0.503718 4 C dxy
90 -0.497185 8 C dxy 110 -0.489093 10 H s
246 -0.485864 21 O dxy 102 -0.460847 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146604D+00
MO Center= 1.6D-01, 6.3D-02, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.727994 7 C px 88 2.204569 8 C pz
85 -1.964907 8 C s 55 1.894131 6 C s
38 1.779528 4 C s 73 1.751617 7 C pz
8 -1.742358 2 C s 56 1.740257 6 C px
58 -1.388958 6 C pz 28 0.836494 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172784D+00
MO Center= 4.8D-01, -1.0D-02, -7.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705410 7 C s 55 -2.075401 6 C s
85 -2.048333 8 C s 73 1.824194 7 C pz
56 -1.350327 6 C px 100 1.217680 9 C s
71 -1.159365 7 C px 23 -1.082630 3 C s
88 1.023304 8 C pz 86 0.927844 8 C px
Vector 202 Occ=0.000000D+00 E= 2.230908D+00
MO Center= 8.2D-01, -2.5D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.872536 19 N s 70 0.849198 7 C s
108 -0.836729 9 C dyz 78 -0.649551 7 C dyz
26 0.588417 3 C pz 100 -0.572118 9 C s
105 0.441302 9 C dxy 169 -0.443069 16 N pz
110 0.437954 10 H s 75 0.414352 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234503D+00
MO Center= 2.3D-01, 4.2D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.373904 6 C px 121 -2.214297 13 N s
166 2.209379 16 N s 86 1.896798 8 C px
88 1.725506 8 C pz 71 1.589967 7 C px
85 -1.017633 8 C s 55 0.999208 6 C s
73 0.988707 7 C pz 58 0.923801 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.278123D+00
MO Center= 6.8D-01, 5.0D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -3.633211 4 C s 8 3.553817 2 C s
71 -3.562490 7 C px 88 -3.372724 8 C pz
58 2.816431 6 C pz 56 -2.385951 6 C px
73 -2.215384 7 C pz 85 2.082084 8 C s
55 -2.037352 6 C s 166 1.752625 16 N s
Vector 205 Occ=0.000000D+00 E= 2.300723D+00
MO Center= -5.2D-01, 2.2D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.468151 2 C s 38 5.424841 4 C s
211 -4.420201 19 N s 26 4.318406 3 C pz
55 -3.320810 6 C s 85 -3.293038 8 C s
39 3.211333 4 C px 11 -3.172317 2 C pz
23 -2.794380 3 C s 24 -2.677708 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327912D+00
MO Center= 4.8D-01, -5.8D-02, -8.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.189920 6 C px 166 1.188314 16 N s
121 -1.155935 13 N s 86 1.072532 8 C px
71 0.934524 7 C px 9 -0.900117 2 C px
24 -0.835125 3 C px 41 -0.817349 4 C pz
88 0.768307 8 C pz 38 -0.694014 4 C s
Vector 207 Occ=0.000000D+00 E= 2.341694D+00
MO Center= -3.3D-02, 6.2D-02, 1.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.705345 7 C s 211 -1.698184 19 N s
26 1.680958 3 C pz 23 -1.320120 3 C s
9 -1.093302 2 C px 24 -1.060322 3 C px
39 0.975003 4 C px 8 0.950394 2 C s
38 0.927111 4 C s 214 0.728467 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.375721D+00
MO Center= -1.2D+00, 3.0D-02, 1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.400137 7 C s 219 -1.077787 19 N dyz
246 0.773192 21 O dxy 31 -0.728294 3 C dyz
231 -0.715861 20 O dxy 216 0.682605 19 N dxy
56 -0.662659 6 C px 88 0.623865 8 C pz
9 -0.613326 2 C px 211 -0.584362 19 N s
Vector 209 Occ=0.000000D+00 E= 2.412449D+00
MO Center= 5.4D-01, 1.3D-02, -9.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.804190 7 C s 166 -2.807931 16 N s
121 -2.767870 13 N s 211 2.149403 19 N s
86 2.111317 8 C px 26 -1.958833 3 C pz
56 -1.817377 6 C px 122 1.578200 13 N px
58 -1.495123 6 C pz 55 1.440879 6 C s
Vector 210 Occ=0.000000D+00 E= 2.416022D+00
MO Center= -2.3D-01, 3.9D-02, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.069208 2 C s 38 -2.029019 4 C s
24 -1.854060 3 C px 121 1.673026 13 N s
166 -1.595731 16 N s 86 -1.388307 8 C px
56 -1.279583 6 C px 122 -1.245506 13 N px
26 -1.107081 3 C pz 169 -1.102765 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.464831D+00
MO Center= -2.4D-01, 3.1D-02, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.248819 13 N s 166 1.237779 16 N s
86 1.197716 8 C px 58 1.094548 6 C pz
24 1.064693 3 C px 41 0.915845 4 C pz
11 -0.778363 2 C pz 55 0.662834 6 C s
26 0.648407 3 C pz 85 -0.644532 8 C s
Vector 212 Occ=0.000000D+00 E= 2.494656D+00
MO Center= 2.0D-01, -5.9D-03, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.795200 7 C s 88 1.559939 8 C pz
56 -1.408083 6 C px 38 -1.019491 4 C s
8 -0.996694 2 C s 73 0.937917 7 C pz
211 -0.930016 19 N s 167 0.788694 16 N px
124 -0.773198 13 N pz 214 0.746492 19 N pz
Vector 213 Occ=0.000000D+00 E= 2.514163D+00
MO Center= -8.0D-04, 1.6D-02, -2.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.440867 6 C s 85 -2.404225 8 C s
8 2.161951 2 C s 38 -2.155264 4 C s
88 -1.573593 8 C pz 56 -1.513374 6 C px
11 -1.137803 2 C pz 41 1.111426 4 C pz
121 1.082745 13 N s 166 -1.079440 16 N s
Vector 214 Occ=0.000000D+00 E= 2.523509D+00
MO Center= 6.0D-01, -4.9D-02, -9.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.732991 7 C s 56 -2.100871 6 C px
73 1.675774 7 C pz 88 1.607978 8 C pz
55 -1.550034 6 C s 85 -1.542146 8 C s
86 1.436556 8 C px 71 -1.063489 7 C px
169 -0.679315 16 N pz 26 -0.662796 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536013D+00
MO Center= 4.2D-01, -3.8D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.636981 3 C px 71 -1.472695 7 C px
55 -1.343717 6 C s 85 1.344372 8 C s
41 1.243666 4 C pz 88 -1.234125 8 C pz
9 1.226355 2 C px 26 1.027116 3 C pz
58 1.002650 6 C pz 73 -0.924127 7 C pz
Vector 216 Occ=0.000000D+00 E= 2.554178D+00
MO Center= 3.4D-01, 3.8D-03, -6.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.856378 3 C px 9 1.417805 2 C px
41 1.409913 4 C pz 8 -1.312380 2 C s
38 1.309302 4 C s 86 -1.146637 8 C px
26 1.137766 3 C pz 56 -1.114200 6 C px
55 1.097351 6 C s 85 -1.093741 8 C s
Vector 217 Occ=0.000000D+00 E= 2.581211D+00
MO Center= -1.2D+00, 3.4D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.315998 19 N dxy 8 -1.132037 2 C s
38 1.118455 4 C s 246 1.016304 21 O dxy
234 0.950104 20 O dyz 219 0.813131 19 N dyz
24 0.665556 3 C px 28 -0.615837 3 C dxy
46 -0.553999 4 C dyz 55 -0.541196 6 C s
Vector 218 Occ=0.000000D+00 E= 2.594801D+00
MO Center= -6.0D-01, 2.2D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.700488 3 C s 214 2.029676 19 N pz
26 1.400259 3 C pz 41 -1.346883 4 C pz
56 1.323854 6 C px 212 -1.257612 19 N px
211 -1.221028 19 N s 9 1.182630 2 C px
88 -1.127113 8 C pz 100 -1.014611 9 C s
Vector 219 Occ=0.000000D+00 E= 2.621022D+00
MO Center= 8.4D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.164914 7 C s 23 4.055245 3 C s
38 -3.044833 4 C s 8 -3.022915 2 C s
56 -2.266242 6 C px 88 2.196330 8 C pz
73 1.961676 7 C pz 26 -1.672691 3 C pz
85 -1.671325 8 C s 55 -1.647570 6 C s
Vector 220 Occ=0.000000D+00 E= 2.688935D+00
MO Center= 6.7D-03, 1.1D-01, -8.6D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.130059 2 C s 38 -6.111286 4 C s
24 -3.682146 3 C px 55 3.043042 6 C s
85 -3.046054 8 C s 58 2.292645 6 C pz
26 -2.269818 3 C pz 39 -2.144338 4 C px
86 2.114843 8 C px 9 -1.792155 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714236D+00
MO Center= 1.6D-01, 3.9D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.072696 6 C s 85 4.072168 8 C s
70 -3.927397 7 C s 23 3.282278 3 C s
8 -2.845104 2 C s 38 -2.848267 4 C s
121 2.523598 13 N s 166 2.492458 16 N s
73 -2.116449 7 C pz 39 -2.046896 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739702D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.577908 13 N s 166 -3.566367 16 N s
151 -2.499904 15 O s 196 2.499744 18 O s
38 1.817057 4 C s 8 -1.741262 2 C s
136 -1.295535 14 O s 181 1.291759 17 O s
24 1.243605 3 C px 58 -1.065128 6 C pz
Vector 223 Occ=0.000000D+00 E= 2.756570D+00
MO Center= -2.4D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.449985 19 N s 55 3.366544 6 C s
85 3.378074 8 C s 8 -2.898497 2 C s
38 -2.864136 4 C s 166 -2.130277 16 N s
121 -2.086945 13 N s 181 2.078700 17 O s
136 2.052905 14 O s 70 -2.012603 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765067D+00
MO Center= 6.5D-01, -2.9D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.634693 15 O s 196 2.645750 18 O s
8 -1.828057 2 C s 38 -1.820719 4 C s
211 1.755201 19 N s 124 1.601051 13 N pz
166 -1.298139 16 N s 136 -1.290574 14 O s
121 -1.273987 13 N s 181 -1.277669 17 O s
Vector 225 Occ=0.000000D+00 E= 2.774159D+00
MO Center= -1.4D+00, 2.4D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404919 19 N px 226 -3.373547 20 O s
241 3.383338 21 O s 214 2.106062 19 N pz
242 1.825897 21 O px 229 1.686245 20 O pz
24 -1.230754 3 C px 232 -0.983482 20 O dxz
245 0.967917 21 O dxx 196 -0.957234 18 O s
Vector 226 Occ=0.000000D+00 E= 2.783070D+00
MO Center= 1.9D-01, 1.1D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.252150 14 O s 181 -2.247275 17 O s
38 -2.183900 4 C s 8 2.147067 2 C s
212 1.745435 19 N px 124 -1.629915 13 N pz
151 -1.619390 15 O s 196 1.621742 18 O s
226 -1.570176 20 O s 241 1.567821 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812593D+00
MO Center= -6.2D-01, 1.4D-02, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.737431 3 C s 70 -5.270179 7 C s
55 4.988207 6 C s 85 4.989005 8 C s
211 -4.531372 19 N s 8 -4.287499 2 C s
38 -4.273474 4 C s 73 -2.466527 7 C pz
86 -2.212809 8 C px 39 -2.174903 4 C px
Vector 228 Occ=0.000000D+00 E= 2.874960D+00
MO Center= 3.3D-01, 3.2D-02, -5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.893559 3 C s 8 -4.309621 2 C s
38 -4.300542 4 C s 55 3.269229 6 C s
85 3.268540 8 C s 39 -2.335244 4 C px
58 2.119841 6 C pz 11 2.091777 2 C pz
86 -2.002448 8 C px 70 -1.801880 7 C s
Vector 229 Occ=0.000000D+00 E= 2.896807D+00
MO Center= 2.8D-01, -6.0D-02, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.678272 2 C s 38 -1.448299 4 C s
24 -1.005623 3 C px 85 -0.904069 8 C s
172 0.895138 16 N dxz 212 0.801688 19 N px
129 0.797516 13 N dyz 171 0.778907 16 N dxy
88 -0.733120 8 C pz 56 -0.701107 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900008D+00
MO Center= -8.9D-01, 2.6D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.962951 6 C s 85 5.928355 8 C s
70 -5.551968 7 C s 38 -4.850011 4 C s
8 -4.777120 2 C s 23 4.047112 3 C s
39 -3.207513 4 C px 73 -3.091374 7 C pz
11 2.937510 2 C pz 26 -2.880713 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.997269D+00
MO Center= -1.8D-01, 5.7D-02, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.730105 4 C s 8 1.708458 2 C s
71 -1.308732 7 C px 88 -1.257867 8 C pz
58 1.019937 6 C pz 56 -0.898708 6 C px
24 -0.892138 3 C px 73 -0.818236 7 C pz
172 -0.807549 16 N dxz 91 0.702845 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.006489D+00
MO Center= -1.9D-01, -3.8D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.264422 7 C s 23 3.066163 3 C s
85 1.499408 8 C s 55 1.490278 6 C s
56 1.374653 6 C px 73 -1.218591 7 C pz
211 -1.135304 19 N s 217 -1.088447 19 N dxz
86 -1.078981 8 C px 8 -1.071518 2 C s
Vector 233 Occ=0.000000D+00 E= 3.074405D+00
MO Center= -2.2D-01, 8.6D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.328400 3 C px 41 1.289795 4 C pz
9 1.210996 2 C px 88 -1.196879 8 C pz
56 -1.082519 6 C px 71 -1.076896 7 C px
91 1.081787 8 C dxz 44 1.059107 4 C dxz
26 0.815823 3 C pz 73 -0.673541 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272930D+00
MO Center= -1.2D-01, 1.8D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.916999 2 C s 38 2.915163 4 C s
23 -2.777835 3 C s 55 -2.708039 6 C s
85 -2.705062 8 C s 70 2.093905 7 C s
39 1.654912 4 C px 73 1.660753 7 C pz
86 1.615123 8 C px 11 -1.477589 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547027D+00
MO Center= -4.7D-01, 1.1D-01, 7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.766195 20 O s 241 2.762128 21 O s
136 2.634522 14 O s 181 2.626140 17 O s
151 1.532268 15 O s 196 1.503788 18 O s
55 -1.287326 6 C s 85 -1.286719 8 C s
211 -1.247139 19 N s 214 -1.248508 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588233D+00
MO Center= 6.8D-01, -8.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.085666 15 O s 196 -3.070180 18 O s
181 -2.959383 17 O s 136 2.931415 14 O s
121 -1.663938 13 N s 166 1.663721 16 N s
122 -1.457255 13 N px 169 -1.237241 16 N pz
58 -0.948394 6 C pz 86 -0.948667 8 C px
Vector 237 Occ=0.000000D+00 E= 3.638323D+00
MO Center= -2.4D-01, -9.0D-03, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.945702 20 O s 241 2.941251 21 O s
181 -2.229610 17 O s 151 -2.207084 15 O s
136 -2.195193 14 O s 196 -2.194106 18 O s
211 -1.976383 19 N s 121 1.918546 13 N s
166 1.924522 16 N s 214 -1.095117 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.719878D+00
MO Center= -4.4D-01, 3.7D-03, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.890935 19 N s 226 -2.427156 20 O s
241 -2.420226 21 O s 121 1.797633 13 N s
166 1.797979 16 N s 58 1.575843 6 C pz
86 -1.412828 8 C px 8 -1.371643 2 C s
38 -1.373078 4 C s 11 1.127874 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.730716D+00
MO Center= 7.0D-01, -3.8D-02, -9.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.434245 14 O s 181 -4.302939 17 O s
151 -4.244987 15 O s 196 4.143190 18 O s
124 -2.598622 13 N pz 167 -2.097557 16 N px
168 1.660776 16 N py 123 -1.603826 13 N py
169 1.292263 16 N pz 182 -1.205053 17 O px
Vector 240 Occ=0.000000D+00 E= 3.749292D+00
MO Center= 6.3D-01, -1.1D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.422497 18 O s 151 -4.299377 15 O s
181 4.171606 17 O s 136 4.068860 14 O s
124 -2.489725 13 N pz 167 2.026908 16 N px
168 -1.696805 16 N py 123 -1.569537 13 N py
169 -1.500077 16 N pz 182 1.179218 17 O px
Vector 241 Occ=0.000000D+00 E= 3.800864D+00
MO Center= 1.3D-01, -4.0D-03, -2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.177453 20 O s 241 -3.176228 21 O s
121 3.085162 13 N s 166 -3.080514 16 N s
86 -2.407350 8 C px 212 -2.315827 19 N px
56 -1.941836 6 C px 24 1.868178 3 C px
58 -1.714565 6 C pz 8 -1.691898 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847322D+00
MO Center= -8.3D-01, 1.4D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.939749 19 N s 26 -3.044873 3 C pz
121 -1.985283 13 N s 166 -1.992679 16 N s
214 -1.953978 19 N pz 86 1.906879 8 C px
24 1.880651 3 C px 70 1.869432 7 C s
56 -1.669324 6 C px 73 1.631897 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.880288D+00
MO Center= -1.3D+00, 5.2D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.915512 20 O s 241 -6.911285 21 O s
212 -5.082179 19 N px 24 3.873526 3 C px
214 -3.148654 19 N pz 26 2.389356 3 C pz
242 -2.296304 21 O px 229 -2.173371 20 O pz
41 2.128751 4 C pz 9 1.912676 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958479D+00
MO Center= -4.3D-02, 2.1D-02, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.353794 7 C s 4 1.310165 2 C s
34 1.310817 4 C s 51 1.143704 6 C s
81 1.144467 8 C s 19 1.124581 3 C s
77 -0.838644 7 C dyy 74 -0.803025 7 C dxx
79 -0.795148 7 C dzz 15 -0.781586 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007718D+00
MO Center= -2.2D-01, 1.8D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.764106 4 C s 4 1.742741 2 C s
12 -1.151133 2 C dxx 47 1.129208 4 C dzz
81 1.123068 8 C s 42 1.110166 4 C dxx
51 -1.114344 6 C s 45 1.090574 4 C dyy
15 -1.076219 2 C dyy 17 -1.061019 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.015919D+00
MO Center= 1.5D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.823896 7 C s 19 -1.392987 3 C s
74 -1.140538 7 C dxx 79 -1.141602 7 C dzz
77 -1.099120 7 C dyy 151 -1.031434 15 O s
196 -1.014356 18 O s 4 -1.003755 2 C s
34 -0.965435 4 C s 8 -0.945738 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171196D+00
MO Center= 9.9D-01, 8.7D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.126396 9 C s 96 2.203159 9 C s
109 -1.604592 9 C dzz 107 -1.576174 9 C dyy
104 -1.567252 9 C dxx 73 1.457982 7 C pz
56 -1.301538 6 C px 70 1.295180 7 C s
151 -1.225444 15 O s 196 -1.230108 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252752D+00
MO Center= 7.6D-02, 1.6D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882464 2 C s 38 -1.886310 4 C s
51 1.667542 6 C s 81 -1.667496 8 C s
55 1.334894 6 C s 85 -1.336218 8 C s
94 1.307747 8 C dzz 64 -1.297107 6 C dzz
59 -1.269568 6 C dxx 89 1.257446 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304665D+00
MO Center= -3.3D-02, 2.7D-02, 5.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.988339 3 C s 19 1.726116 3 C s
8 -1.714389 2 C s 38 -1.713793 4 C s
70 1.705633 7 C s 66 1.409555 7 C s
27 -1.398883 3 C dxx 32 -1.363226 3 C dzz
26 -1.261541 3 C pz 100 -1.257307 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600075D+00
MO Center= 1.2D-02, 1.8D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.181035 2 C s 23 -3.189466 3 C s
38 3.182075 4 C s 70 3.160030 7 C s
55 -3.109256 6 C s 85 -3.111520 8 C s
39 1.441567 4 C px 26 1.311631 3 C pz
11 -1.257362 2 C pz 86 1.180236 8 C px
center of mass
--------------
x = -0.03216062 y = 0.00421258 z = 0.05414922
moments of inertia (a.u.)
------------------
3464.308837622733 201.358153581786 85.649274003422
201.358153581786 6623.111353972057 -70.245722163069
85.649274003422 -70.245722163069 3360.233603965051
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 0.311314 0.325526 0.325526 -0.339737
1 0 1 0 0.027965 -0.341038 -0.341038 0.710041
1 0 0 1 -0.505732 -0.652596 -0.652596 0.799460
2 2 0 0 -77.538535 -869.297195 -869.297195 1661.055854
2 1 1 0 1.800663 51.496791 51.496791 -101.192919
2 1 0 1 -2.212154 29.716714 29.716714 -61.645582
2 0 2 0 -64.629977 -58.908230 -58.908230 53.186483
2 0 1 1 -1.727901 -18.150173 -18.150173 34.572444
2 0 0 2 -75.554917 -903.761112 -903.761112 1731.967307
Line search:
step= 1.00 grad=-2.8D-05 hess= 1.2D-05 energy= -884.157176 mode=downhill
new step= 1.19 predicted energy= -884.157176
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09226539 -0.02636765 2.34625198
2 C 6.0000 0.57001000 -0.01338115 1.38842998
3 C 6.0000 -0.82022190 0.03771854 1.32951423
4 C 6.0000 -1.49357213 0.09092464 0.11194852
5 H 1.0000 -2.58174125 0.15948717 0.07333991
6 C 6.0000 -0.73875280 0.05708812 -1.06293466
7 C 6.0000 0.67708619 -0.00319559 -1.09446662
8 C 6.0000 1.28222858 -0.04510531 0.18719058
9 C 6.0000 1.46948843 0.04284830 -2.37705123
10 H 1.0000 1.64953892 -0.97822692 -2.75223773
11 H 1.0000 0.92266450 0.58667997 -3.15851247
12 H 1.0000 2.44998842 0.51037747 -2.21839107
13 N 7.0000 2.76170275 -0.13773583 0.33927088
14 O 8.0000 3.25552735 0.41520897 1.33048276
15 O 8.0000 3.38465319 -0.78618541 -0.51292992
16 N 7.0000 -1.53504084 0.07957501 -2.32214804
17 O 8.0000 -2.59918521 0.71145641 -2.29806354
18 O 8.0000 -1.09356857 -0.55920331 -3.28749188
19 N 7.0000 -1.60042084 0.05086360 2.59176909
20 O 8.0000 -0.95904160 0.00809722 3.64995015
21 O 8.0000 -2.83326521 0.10379147 2.49046285
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.7163627085
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3118776377 0.6568262264 0.8083536806
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1401.1
Time prior to 1st pass: 1401.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1571682346 -1.98D+03 3.61D-05 3.10D-05 1409.4
d= 0,ls=0.0,diis 2 -884.1571759910 -7.76D-06 1.67D-05 2.54D-06 1418.0
d= 0,ls=0.0,diis 3 -884.1571729925 3.00D-06 1.44D-05 3.12D-05 1427.7
d= 0,ls=0.0,diis 4 -884.1571761650 -3.17D-06 3.60D-06 9.67D-07 1436.2
d= 0,ls=0.0,diis 5 -884.1571762490 -8.40D-08 1.45D-06 2.06D-07 1444.7
Total DFT energy = -884.157176249034
One electron energy = -3374.837187051021
Coulomb energy = 1509.718393812071
Exchange-Corr. energy = -110.754745718614
Nuclear repulsion energy = 1091.716362708530
Numeric. integr. density = 116.000008887405
Total iterative time = 43.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883534D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992512 18 O s 192 0.026901 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883525D+01
MO Center= 3.4D+00, -7.9D-01, -5.1D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992513 15 O s 147 0.026904 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883453D+01
MO Center= -2.6D+00, 7.1D-01, -2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992531 17 O s 177 0.026921 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883441D+01
MO Center= 3.3D+00, 4.2D-01, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992531 14 O s 132 0.026921 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883125D+01
MO Center= -2.8D+00, 1.0D-01, 2.5D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.987394 21 O s 221 -0.100606 20 O s
237 0.026664 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883125D+01
MO Center= -9.8D-01, 9.1D-03, 3.6D+00, r^2= 6.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.987397 20 O s 236 0.100643 21 O s
222 0.026688 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425767D+01
MO Center= -1.5D+00, 8.0D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036265 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425762D+01
MO Center= 2.8D+00, -1.4D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992476 13 N s 117 0.036265 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425528D+01
MO Center= -1.6D+00, 5.1D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001055D+01
MO Center= 1.3D+00, -4.5D-02, 1.9D-01, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.991751 8 C s 81 0.053071 8 C s
50 0.032840 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001046D+01
MO Center= -7.4D-01, 5.7D-02, -1.1D+00, r^2= 3.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.991754 6 C s 51 0.053070 6 C s
80 -0.033067 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000537D+01
MO Center= -8.2D-01, 3.8D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000095D+01
MO Center= 6.8D-01, -3.2D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992282 7 C s 66 0.053204 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979058D+00
MO Center= -1.5D+00, 9.1D-02, 1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992367 4 C s 34 0.053766 4 C s
38 -0.025240 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979022D+00
MO Center= 5.7D-01, -1.3D-02, 1.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992367 2 C s 4 0.053767 2 C s
8 -0.025283 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935513D+00
MO Center= 1.5D+00, 4.3D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992551 9 C s 96 0.053801 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152927D+00
MO Center= -5.0D-01, 1.7D-02, -1.8D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.304721 16 N s 166 0.207076 16 N s
177 0.201156 17 O s 192 0.200849 18 O s
117 0.177255 13 N s 196 0.167086 18 O s
181 0.162914 17 O s 161 -0.141770 16 N s
132 0.116824 14 O s 121 0.116078 13 N s
Vector 18 Occ=2.000000D+00 E=-1.152808D+00
MO Center= 1.8D+00, -1.0D-01, -3.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.303827 13 N s 121 0.214045 13 N s
132 0.201171 14 O s 147 0.200796 15 O s
162 -0.175695 16 N s 151 0.166611 15 O s
136 0.165556 14 O s 116 -0.142080 13 N s
166 -0.128222 16 N s 177 -0.116522 17 O s
Vector 19 Occ=2.000000D+00 E=-1.149680D+00
MO Center= -1.7D+00, 5.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352792 19 N s 211 0.241732 19 N s
222 0.232248 20 O s 237 0.232239 21 O s
226 0.189961 20 O s 241 0.189925 21 O s
206 -0.164223 19 N s 238 0.129903 21 O px
225 -0.109936 20 O pz 221 -0.105836 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917655D-01
MO Center= -1.2D+00, 5.2D-02, -2.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.297677 17 O s 192 -0.298571 18 O s
196 -0.286360 18 O s 181 0.284695 17 O s
163 -0.210714 16 N px 164 0.176595 16 N py
165 0.139010 16 N pz 176 -0.133676 17 O s
191 0.134203 18 O s 178 0.106372 17 O px
Vector 21 Occ=2.000000D+00 E=-9.915687D-01
MO Center= 2.6D+00, -1.4D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.299035 15 O s 132 0.297305 14 O s
151 -0.285957 15 O s 136 0.284058 14 O s
120 0.258111 13 N pz 119 0.167016 13 N py
146 0.134323 15 O s 131 -0.133520 14 O s
192 0.101006 18 O s 177 -0.099994 17 O s
Vector 22 Occ=2.000000D+00 E=-9.888163D-01
MO Center= -1.8D+00, 5.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314541 20 O s 241 -0.314544 21 O s
222 0.312786 20 O s 237 -0.312792 21 O s
208 0.277090 19 N px 210 0.171426 19 N pz
221 -0.141367 20 O s 236 0.141370 21 O s
238 -0.128426 21 O px 225 -0.118138 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677576D-01
MO Center= -3.8D-02, 1.8D-02, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184140 6 C s 81 0.183912 8 C s
19 0.176266 3 C s 66 0.176706 7 C s
4 0.161558 2 C s 34 0.161628 4 C s
55 0.130669 6 C s 85 0.130674 8 C s
23 0.124861 3 C s 50 -0.095589 6 C s
Vector 24 Occ=2.000000D+00 E=-7.921273D-01
MO Center= -3.0D-01, 2.4D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262742 3 C s 66 -0.192936 7 C s
210 -0.163404 19 N pz 23 0.161288 3 C s
18 -0.131725 3 C s 70 -0.119100 7 C s
211 0.114542 19 N s 51 -0.112435 6 C s
81 -0.108222 8 C s 4 0.102588 2 C s
Vector 25 Occ=2.000000D+00 E=-7.872441D-01
MO Center= 2.3D-01, 4.1D-03, -3.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
81 -0.228693 8 C s 51 0.226346 6 C s
118 0.179798 13 N px 34 0.151546 4 C s
4 -0.149968 2 C s 165 0.150578 16 N pz
85 -0.142025 8 C s 55 0.140468 6 C s
80 0.114043 8 C s 50 -0.112880 6 C s
Vector 26 Occ=2.000000D+00 E=-7.153367D-01
MO Center= 5.4D-01, 2.9D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243132 9 C s 100 0.229833 9 C s
66 0.184262 7 C s 70 0.168263 7 C s
95 -0.129424 9 C s 52 0.119360 6 C px
210 -0.117495 19 N pz 211 0.116516 19 N s
118 0.110311 13 N px 84 -0.107037 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.832625D-01
MO Center= -2.2D-01, 5.9D-03, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186712 19 N s 118 -0.176341 13 N px
210 -0.175288 19 N pz 82 0.170894 8 C px
22 0.164760 3 C pz 166 0.160805 16 N s
121 0.159661 13 N s 54 -0.153336 6 C pz
207 0.151107 19 N s 165 0.149536 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.727256D-01
MO Center= -1.0D-01, 9.5D-04, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235744 2 C s 34 -0.235043 4 C s
8 0.228327 2 C s 38 -0.227644 4 C s
20 0.170507 3 C px 121 -0.166872 13 N s
166 0.165746 16 N s 54 -0.160145 6 C pz
118 0.139708 13 N px 82 -0.134500 8 C px
Vector 29 Occ=2.000000D+00 E=-6.340372D-01
MO Center= 4.8D-01, 3.3D-02, -7.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.278026 9 C s 96 0.247106 9 C s
211 -0.190452 19 N s 66 -0.161064 7 C s
69 -0.159444 7 C pz 52 -0.155629 6 C px
8 0.151977 2 C s 38 0.151832 4 C s
70 -0.147175 7 C s 84 0.133549 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603669D-01
MO Center= 4.6D-01, 2.1D-02, -7.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.264578 16 N s 121 0.260824 13 N s
181 0.240734 17 O s 136 -0.237836 14 O s
67 -0.192895 7 C px 196 0.191306 18 O s
151 -0.187253 15 O s 162 -0.170191 16 N s
117 0.167710 13 N s 55 0.163839 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561818D-01
MO Center= -1.9D-01, -5.8D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244343 19 N s 151 0.204254 15 O s
196 0.201155 18 O s 226 -0.196937 20 O s
241 -0.197580 21 O s 121 -0.193970 13 N s
166 -0.189337 16 N s 5 0.180704 2 C px
37 -0.168787 4 C pz 19 -0.159494 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285237D-01
MO Center= -7.9D-01, 5.4D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268714 20 O s 241 0.267908 21 O s
211 -0.229771 19 N s 210 -0.187853 19 N pz
238 -0.181053 21 O px 223 0.174549 20 O px
136 0.154992 14 O s 181 0.154869 17 O s
222 0.149490 20 O s 237 0.149160 21 O s
Vector 33 Occ=2.000000D+00 E=-5.212404D-01
MO Center= 2.8D-01, -5.8D-02, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.180495 13 N py 164 -0.181298 16 N py
20 0.162121 3 C px 37 -0.161076 4 C pz
84 -0.158960 8 C pz 120 -0.157914 13 N pz
52 -0.148609 6 C px 5 -0.142010 2 C px
165 0.142515 16 N pz 149 0.140784 15 O py
Vector 34 Occ=2.000000D+00 E=-5.082972D-01
MO Center= 2.8D-01, -1.7D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.244161 13 N py 164 0.229650 16 N py
163 0.185314 16 N px 134 0.158163 14 O py
179 0.156516 17 O py 150 -0.153194 15 O pz
209 0.152389 19 N py 120 -0.147553 13 N pz
193 0.130388 18 O px 123 0.125951 13 N py
Vector 35 Occ=2.000000D+00 E=-5.022951D-01
MO Center= -1.4D+00, 6.0D-02, 2.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.466094 19 N py 213 0.240802 19 N py
239 0.235608 21 O py 224 0.233070 20 O py
21 0.127602 3 C py 243 0.120764 21 O py
228 0.119536 20 O py 163 -0.075644 16 N px
181 -0.062546 17 O s 136 -0.061284 14 O s
Vector 36 Occ=2.000000D+00 E=-4.987494D-01
MO Center= 2.0D-01, 9.5D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238480 13 N px 165 0.197852 16 N pz
82 -0.182371 8 C px 7 -0.174033 2 C pz
54 -0.168996 6 C pz 136 -0.145270 14 O s
181 0.144881 17 O s 163 0.140086 16 N px
35 -0.133256 4 C px 150 0.130573 15 O pz
Vector 37 Occ=2.000000D+00 E=-4.931146D-01
MO Center= -1.6D-02, 8.6D-02, -3.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 0.195811 16 N py 181 -0.192994 17 O s
136 -0.189514 14 O s 119 0.177503 13 N py
135 -0.171771 14 O pz 118 0.165366 13 N px
178 0.166118 17 O px 23 -0.160512 3 C s
5 0.158735 2 C px 165 -0.139611 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.893542D-01
MO Center= 5.0D-01, -6.0D-02, -7.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.270481 13 N py 164 -0.264532 16 N py
151 0.199665 15 O s 196 -0.200297 18 O s
136 -0.177336 14 O s 178 -0.175873 17 O px
181 0.173176 17 O s 195 0.173237 18 O pz
150 -0.154925 15 O pz 135 -0.152839 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793974D-01
MO Center= 2.1D-01, -9.2D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.201630 15 O s 196 0.200659 18 O s
120 0.189857 13 N pz 8 -0.162924 2 C s
38 -0.163249 4 C s 35 0.158173 4 C px
7 -0.149802 2 C pz 181 -0.149696 17 O s
136 -0.148587 14 O s 195 -0.148372 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733324D-01
MO Center= -1.0D+00, 3.1D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.274565 20 O s 238 -0.274533 21 O px
241 0.275611 21 O s 208 0.260903 19 N px
225 -0.256438 20 O pz 210 0.160427 19 N pz
120 0.155317 13 N pz 222 -0.138470 20 O s
237 0.139095 21 O s 163 0.137192 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643005D-01
MO Center= 3.2D-01, -3.9D-04, -5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.187029 7 C s 99 0.166676 9 C pz
120 0.154043 13 N pz 210 0.152045 19 N pz
7 0.148521 2 C pz 196 0.146628 18 O s
151 0.145694 15 O s 181 -0.135711 17 O s
136 -0.135031 14 O s 66 0.130682 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543742D-01
MO Center= -3.7D-02, 5.1D-02, 8.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191347 13 N pz 84 -0.174718 8 C pz
163 0.168261 16 N px 238 0.166299 21 O px
37 -0.162889 4 C pz 67 0.160027 7 C px
208 -0.149788 19 N px 41 -0.148623 4 C pz
52 -0.148265 6 C px 225 0.146682 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.163125D-01
MO Center= 9.0D-01, -8.8D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.322311 9 C py 68 0.246458 7 C py
110 -0.181547 10 H s 102 0.160259 9 C py
53 0.144433 6 C py 83 0.143191 8 C py
72 0.126390 7 C py 111 -0.122946 10 H s
6 0.099553 2 C py 36 0.097881 4 C py
Vector 44 Occ=2.000000D+00 E=-4.035651D-01
MO Center= -1.4D-01, 7.8D-02, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255560 4 C px 5 0.246556 2 C px
20 -0.237104 3 C px 97 0.170243 9 C px
1 0.166522 1 H s 48 -0.166387 5 H s
7 0.163324 2 C pz 37 0.147459 4 C pz
9 0.145960 2 C px 22 -0.146645 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.875642D-01
MO Center= 6.2D-01, 5.3D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.314502 7 C pz 99 -0.290024 9 C pz
84 -0.200311 8 C pz 67 -0.193607 7 C px
7 0.192628 2 C pz 52 0.179070 6 C px
97 0.179488 9 C px 103 -0.159965 9 C pz
35 -0.146987 4 C px 37 0.133661 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.762229D-01
MO Center= 2.9D-01, -7.5D-02, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.272344 9 C py 21 -0.228124 3 C py
6 -0.209935 2 C py 36 -0.210803 4 C py
110 -0.175051 10 H s 53 -0.150806 6 C py
83 -0.150673 8 C py 102 0.139312 9 C py
25 -0.129309 3 C py 111 -0.128088 10 H s
Vector 47 Occ=2.000000D+00 E=-3.749432D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.310036 9 C px 114 0.199952 12 H s
112 -0.195178 11 H s 99 0.190085 9 C pz
115 0.161899 12 H s 113 -0.157515 11 H s
84 0.150990 8 C pz 101 0.150375 9 C px
35 -0.147833 4 C px 67 -0.136358 7 C px
Vector 48 Occ=2.000000D+00 E=-3.068221D-01
MO Center= -1.4D-01, 3.7D-02, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.268111 8 C py 53 -0.266383 6 C py
6 0.247305 2 C py 36 -0.244701 4 C py
10 0.168650 2 C py 40 -0.167914 4 C py
87 0.164939 8 C py 57 -0.163676 6 C py
224 0.150784 20 O py 239 -0.150599 21 O py
Vector 49 Occ=2.000000D+00 E=-3.008876D-01
MO Center= 7.0D-01, -6.3D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.275658 15 O py 194 -0.270476 18 O py
134 0.268784 14 O py 179 0.269528 17 O py
153 -0.193987 15 O py 150 0.192568 15 O pz
193 -0.193148 18 O px 198 -0.190881 18 O py
138 0.185657 14 O py 183 0.185902 17 O py
Vector 50 Occ=2.000000D+00 E=-2.972097D-01
MO Center= 7.6D-01, -4.1D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280783 15 O py 194 0.275059 18 O py
134 0.270353 14 O py 179 -0.260287 17 O py
153 -0.194734 15 O py 135 -0.193627 14 O pz
198 0.191158 18 O py 138 0.189257 14 O py
183 -0.181969 17 O py 178 -0.168393 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951045D-01
MO Center= -1.6D+00, 4.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449788 20 O py 239 -0.449632 21 O py
228 0.312831 20 O py 243 -0.312762 21 O py
53 0.095214 6 C py 83 -0.095579 8 C py
87 -0.074311 8 C py 6 -0.073872 2 C py
57 0.074201 6 C py 36 0.072725 4 C py
Vector 52 Occ=2.000000D+00 E=-2.922637D-01
MO Center= 1.1D-01, -1.1D-01, -1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.242162 3 C py 68 -0.213927 7 C py
148 -0.193102 15 O px 193 0.159255 18 O px
25 0.150249 3 C py 53 -0.145734 6 C py
72 -0.145793 7 C py 240 -0.142760 21 O pz
83 -0.141317 8 C py 23 -0.135715 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893668D-01
MO Center= -6.6D-02, 1.2D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.260804 14 O px 180 -0.260904 17 O pz
21 0.217252 3 C py 137 0.177476 14 O px
184 -0.176394 17 O pz 68 -0.164345 7 C py
148 0.161909 15 O px 195 -0.156527 18 O pz
240 0.157179 21 O pz 25 0.151071 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790078D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328758 21 O pz 225 0.287300 20 O pz
23 0.260110 3 C s 244 0.225871 21 O pz
223 -0.224298 20 O px 133 -0.203426 14 O px
229 0.201602 20 O pz 180 0.193042 17 O pz
22 0.169818 3 C pz 238 -0.157160 21 O px
Vector 55 Occ=2.000000D+00 E=-2.772808D-01
MO Center= 6.7D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305892 15 O px 133 0.274079 14 O px
180 0.234098 17 O pz 193 0.228676 18 O px
195 0.227621 18 O pz 152 0.217976 15 O px
137 0.193754 14 O px 82 0.167517 8 C px
199 0.166657 18 O pz 184 0.163836 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639769D-01
MO Center= 6.4D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294641 18 O px 148 0.283336 15 O px
180 0.247531 17 O pz 197 -0.202276 18 O px
133 -0.195505 14 O px 150 0.193247 15 O pz
152 0.190843 15 O px 184 0.165530 17 O pz
195 -0.163626 18 O pz 68 -0.143328 7 C py
Vector 57 Occ=2.000000D+00 E=-2.634739D-01
MO Center= -1.7D+00, 5.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.468922 21 O pz 223 0.451053 20 O px
244 0.315400 21 O pz 227 0.308465 20 O px
225 -0.150339 20 O pz 8 -0.128595 2 C s
38 0.126744 4 C s 88 0.120613 8 C pz
41 -0.103654 4 C pz 9 -0.095453 2 C px
Vector 58 Occ=2.000000D+00 E=-2.583179D-01
MO Center= 5.9D-01, 3.4D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.297831 17 O pz 133 0.275060 14 O px
193 -0.252496 18 O px 148 -0.215915 15 O px
184 0.201480 17 O pz 150 -0.190134 15 O pz
137 0.184603 14 O px 134 -0.173883 14 O py
197 -0.170549 18 O px 179 0.155686 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507401D-01
MO Center= -5.2D-01, 2.0D-02, 8.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.305861 19 N py 68 0.302558 7 C py
72 0.280158 7 C py 224 -0.267401 20 O py
239 -0.267519 21 O py 228 -0.222801 20 O py
243 -0.222879 21 O py 213 0.214735 19 N py
25 0.182668 3 C py 10 -0.162644 2 C py
Vector 60 Occ=0.000000D+00 E=-1.480401D-01
MO Center= 3.2D-01, -2.9D-02, -5.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.250520 4 C py 6 0.247921 2 C py
10 0.248842 2 C py 36 -0.248430 4 C py
119 -0.231282 13 N py 164 0.227759 16 N py
149 0.200433 15 O py 194 -0.199778 18 O py
134 0.188964 14 O py 179 -0.185059 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357722D-01
MO Center= -3.3D-02, -9.7D-03, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.272032 19 N py 119 0.255358 13 N py
164 0.249085 16 N py 224 -0.213052 20 O py
239 -0.212898 21 O py 123 0.210651 13 N py
168 0.207423 16 N py 213 0.202990 19 N py
70 -0.197144 7 C s 149 -0.196153 15 O py
Vector 62 Occ=0.000000D+00 E=-7.417689D-02
MO Center= 2.2D-01, 1.3D-02, -3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.351789 6 C py 87 -0.351026 8 C py
53 0.323255 6 C py 83 -0.323917 8 C py
10 0.296932 2 C py 40 -0.294581 4 C py
6 0.237800 2 C py 36 -0.236966 4 C py
119 0.230031 13 N py 164 -0.223574 16 N py
Vector 63 Occ=0.000000D+00 E=-6.522169D-02
MO Center= -3.7D-01, -6.1D-04, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371766 3 C py 209 -0.355353 19 N py
21 0.343266 3 C py 72 0.337772 7 C py
68 0.305451 7 C py 213 -0.285712 19 N py
57 -0.219484 6 C py 87 -0.216210 8 C py
53 -0.208303 6 C py 83 -0.205450 8 C py
Vector 64 Occ=0.000000D+00 E= 8.489102D-03
MO Center= -7.2D-02, 3.2D-02, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.777611 13 N s 166 0.777341 16 N s
211 0.668652 19 N s 55 -0.591766 6 C s
85 -0.592142 8 C s 2 0.521825 1 H s
49 0.522012 5 H s 100 0.482575 9 C s
23 -0.420228 3 C s 86 -0.335691 8 C px
Vector 65 Occ=0.000000D+00 E= 4.905902D-02
MO Center= -3.4D-02, -5.9D-02, 5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.506142 10 H s 25 -0.485884 3 C py
10 0.445866 2 C py 40 0.441950 4 C py
87 -0.371912 8 C py 57 -0.365922 6 C py
21 -0.346944 3 C py 6 0.293466 2 C py
72 0.294343 7 C py 36 0.292769 4 C py
Vector 66 Occ=0.000000D+00 E= 6.321647D-02
MO Center= 2.1D-01, 6.6D-02, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.836844 13 N s 166 -0.801662 16 N s
49 -0.755224 5 H s 2 0.695680 1 H s
113 -0.574520 11 H s 115 0.512795 12 H s
39 -0.402038 4 C px 9 -0.378550 2 C px
86 -0.366751 8 C px 101 -0.365804 9 C px
Vector 67 Occ=0.000000D+00 E= 6.471835D-02
MO Center= -1.3D-02, 8.2D-02, 7.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.123044 9 C s 211 -0.896147 19 N s
2 -0.581341 1 H s 58 0.555322 6 C pz
115 -0.521210 12 H s 11 0.499412 2 C pz
49 -0.498804 5 H s 113 -0.455409 11 H s
86 -0.451737 8 C px 166 0.391898 16 N s
Vector 68 Occ=0.000000D+00 E= 8.456929D-02
MO Center= 1.3D+00, -1.7D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.875264 9 C s 111 -1.254071 10 H s
113 -0.819778 11 H s 115 -0.815712 12 H s
121 -0.582865 13 N s 166 -0.575802 16 N s
70 -0.484629 7 C s 103 -0.462817 9 C pz
211 0.376768 19 N s 101 0.269076 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065753D-01
MO Center= 1.2D+00, 3.2D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.197464 11 H s 115 -1.203258 12 H s
101 0.900511 9 C px 55 0.776486 6 C s
85 -0.777819 8 C s 103 0.548083 9 C pz
166 -0.538768 16 N s 121 0.533880 13 N s
11 -0.313521 2 C pz 97 0.289374 9 C px
Vector 70 Occ=0.000000D+00 E= 1.161505D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.300666 1 H s 49 1.305830 5 H s
39 1.070308 4 C px 26 1.038768 3 C pz
211 -0.991062 19 N s 11 -0.899267 2 C pz
73 0.766650 7 C pz 86 0.699750 8 C px
24 -0.643464 3 C px 100 0.626620 9 C s
Vector 71 Occ=0.000000D+00 E= 1.291008D-01
MO Center= 1.3D+00, -2.2D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.315480 10 H s 102 1.174070 9 C py
113 -0.890778 11 H s 115 -0.884490 12 H s
70 0.733661 7 C s 98 0.414191 9 C py
72 -0.375770 7 C py 23 0.344552 3 C s
196 0.282320 18 O s 38 -0.279694 4 C s
Vector 72 Occ=0.000000D+00 E= 1.348947D-01
MO Center= -3.5D-01, 6.2D-02, 5.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.214092 1 H s 49 -1.210278 5 H s
8 -1.099197 2 C s 38 1.100311 4 C s
85 0.773213 8 C s 55 -0.766250 6 C s
121 -0.768413 13 N s 166 0.761027 16 N s
39 -0.583671 4 C px 9 -0.439232 2 C px
Vector 73 Occ=0.000000D+00 E= 1.513651D-01
MO Center= 5.6D-01, 4.5D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.883681 7 C s 23 1.492573 3 C s
103 -0.956479 9 C pz 100 -0.862962 9 C s
55 -0.787297 6 C s 85 -0.778531 8 C s
41 -0.611964 4 C pz 111 -0.587815 10 H s
101 0.569597 9 C px 9 0.552897 2 C px
Vector 74 Occ=0.000000D+00 E= 1.802842D-01
MO Center= 3.0D-01, 2.6D-02, -5.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -0.841305 16 N s 121 0.831733 13 N s
122 0.718052 13 N px 181 0.684170 17 O s
136 -0.676873 14 O s 24 0.662446 3 C px
169 0.548751 16 N pz 8 -0.538627 2 C s
38 0.528925 4 C s 167 0.521939 16 N px
Vector 75 Occ=0.000000D+00 E= 1.837211D-01
MO Center= -1.5D+00, 6.0D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.160719 19 N s 214 0.986935 19 N pz
70 0.909906 7 C s 226 -0.851491 20 O s
241 -0.850247 21 O s 26 0.785266 3 C pz
242 -0.612811 21 O px 212 -0.608759 19 N px
227 0.533048 20 O px 9 -0.504533 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928133D-01
MO Center= 8.3D-01, -1.5D-02, -1.3D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.127054 9 C s 122 0.742860 13 N px
38 0.725941 4 C s 8 0.722298 2 C s
121 0.710807 13 N s 166 0.695481 16 N s
58 -0.655159 6 C pz 169 -0.648823 16 N pz
151 -0.618716 15 O s 86 0.609409 8 C px
Vector 77 Occ=0.000000D+00 E= 2.024280D-01
MO Center= -2.0D-01, 8.8D-02, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.148023 2 C pz 55 -1.119294 6 C s
58 -1.116915 6 C pz 85 1.108730 8 C s
86 -1.050473 8 C px 39 0.934369 4 C px
38 0.701696 4 C s 8 -0.696915 2 C s
41 -0.700181 4 C pz 2 -0.678534 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107354D-01
MO Center= 3.4D-01, 1.4D-02, -5.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.834966 7 C pz 100 1.674746 9 C s
23 1.630260 3 C s 103 1.251391 9 C pz
71 -1.127249 7 C px 85 -1.027805 8 C s
55 -1.019592 6 C s 86 0.945142 8 C px
9 0.910796 2 C px 41 -0.889222 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.398184D-01
MO Center= 1.9D-01, 2.3D-02, -3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.169034 6 C s 85 -2.167035 8 C s
71 1.227249 7 C px 41 0.853048 4 C pz
24 0.805571 3 C px 73 0.770357 7 C pz
9 0.652958 2 C px 101 -0.638901 9 C px
11 -0.596807 2 C pz 113 -0.553649 11 H s
Vector 80 Occ=0.000000D+00 E= 2.522096D-01
MO Center= 1.1D-02, 8.4D-03, -4.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.872524 3 C s 85 -1.063169 8 C s
55 -1.053161 6 C s 41 -0.988446 4 C pz
9 0.837516 2 C px 70 -0.751777 7 C s
88 -0.702418 8 C pz 56 0.686338 6 C px
167 0.604994 16 N px 136 0.596558 14 O s
Vector 81 Occ=0.000000D+00 E= 2.638305D-01
MO Center= -5.2D-02, -6.6D-03, 7.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.830510 13 N pz 212 -0.807998 19 N px
167 0.702053 16 N px 136 -0.683339 14 O s
181 0.685022 17 O s 151 0.647113 15 O s
196 -0.649442 18 O s 226 0.630610 20 O s
241 -0.630998 21 O s 168 -0.586923 16 N py
Vector 82 Occ=0.000000D+00 E= 3.551535D-01
MO Center= 3.2D-01, 5.8D-02, -2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -3.254010 3 C px 8 3.074471 2 C s
73 3.069543 7 C pz 9 -3.016112 2 C px
58 -2.639599 6 C pz 41 -2.325741 4 C pz
85 -2.204931 8 C s 23 -2.151925 3 C s
38 2.134066 4 C s 86 2.053523 8 C px
Vector 83 Occ=0.000000D+00 E= 3.555233D-01
MO Center= -1.5D-01, 8.2D-02, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.114993 3 C pz 71 -3.121088 7 C px
38 2.958803 4 C s 11 -2.611648 2 C pz
56 -2.491739 6 C px 41 2.477748 4 C pz
88 -2.434305 8 C pz 55 -2.081619 6 C s
23 -2.005110 3 C s 39 1.985645 4 C px
Vector 84 Occ=0.000000D+00 E= 3.662437D-01
MO Center= 3.4D-01, -4.8D-04, -5.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.478236 7 C s 56 -2.226639 6 C px
73 1.984260 7 C pz 88 1.819489 8 C pz
23 -1.551457 3 C s 86 1.378809 8 C px
71 -1.223481 7 C px 169 -0.936918 16 N pz
9 -0.915498 2 C px 100 0.899371 9 C s
Vector 85 Occ=0.000000D+00 E= 3.716439D-01
MO Center= -5.6D-01, 1.0D-02, 8.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.498711 2 C s 38 -2.485028 4 C s
88 -1.422915 8 C pz 71 -1.363683 7 C px
24 -1.340247 3 C px 58 1.343992 6 C pz
212 1.049309 19 N px 56 -0.963258 6 C px
26 -0.815647 3 C pz 39 -0.818684 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150881D-01
MO Center= 1.3D-02, -1.7D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.412125 7 C py 6 0.408278 2 C py
36 0.408343 4 C py 53 0.392103 6 C py
83 0.392978 8 C py 21 0.359355 3 C py
70 0.333504 7 C s 40 -0.305998 4 C py
87 -0.305219 8 C py 10 -0.300635 2 C py
Vector 87 Occ=0.000000D+00 E= 4.259134D-01
MO Center= 4.1D-02, 2.2D-01, -4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.024363 7 C s 73 0.572583 7 C pz
85 0.537610 8 C s 55 0.534823 6 C s
122 0.528566 13 N px 86 0.506265 8 C px
23 0.497032 3 C s 169 -0.496937 16 N pz
51 -0.491389 6 C s 81 -0.491611 8 C s
Vector 88 Occ=0.000000D+00 E= 4.329872D-01
MO Center= 6.7D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.288358 8 C px 85 -1.249811 8 C s
58 -1.225253 6 C pz 55 1.199355 6 C s
122 -1.071023 13 N px 169 -0.886651 16 N pz
167 -0.578811 16 N px 101 -0.445024 9 C px
71 0.422432 7 C px 56 -0.406761 6 C px
Vector 89 Occ=0.000000D+00 E= 4.365076D-01
MO Center= -8.3D-01, -2.4D-03, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784457 3 C pz 214 1.258224 19 N pz
24 -1.105777 3 C px 23 0.893034 3 C s
8 0.874356 2 C s 38 0.849946 4 C s
212 -0.776610 19 N px 55 -0.701505 6 C s
85 -0.636038 8 C s 39 0.621074 4 C px
Vector 90 Occ=0.000000D+00 E= 4.600513D-01
MO Center= 4.8D-01, 1.5D-01, -7.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.850796 9 C py 98 -0.420220 9 C py
21 0.387885 3 C py 68 -0.347679 7 C py
10 -0.315945 2 C py 110 0.311260 10 H s
36 0.303760 4 C py 6 0.301408 2 C py
40 -0.302393 4 C py 25 -0.289539 3 C py
Vector 91 Occ=0.000000D+00 E= 4.737293D-01
MO Center= 3.7D-01, -6.7D-02, -5.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.105792 2 C s 38 1.101191 4 C s
11 -0.985564 2 C pz 55 -0.962765 6 C s
85 -0.955902 8 C s 39 0.836301 4 C px
70 0.822488 7 C s 86 0.815726 8 C px
26 0.756287 3 C pz 58 -0.684344 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856026D-01
MO Center= -1.1D-01, -2.0D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.588828 2 C py 40 -0.590539 4 C py
6 -0.529756 2 C py 36 0.527896 4 C py
53 0.376218 6 C py 83 -0.374801 8 C py
168 -0.355148 16 N py 123 0.341639 13 N py
88 -0.330542 8 C pz 58 0.299155 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.061346D-01
MO Center= 1.7D-01, -9.9D-03, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.508817 6 C px 88 1.341074 8 C pz
9 -1.018675 2 C px 41 -0.938249 4 C pz
71 0.931108 7 C px 101 -0.841245 9 C px
86 0.758116 8 C px 24 -0.752580 3 C px
38 -0.672648 4 C s 8 0.663890 2 C s
Vector 94 Occ=0.000000D+00 E= 5.314432D-01
MO Center= -7.5D-02, -5.9D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.003755 3 C s 55 0.773423 6 C s
85 0.765121 8 C s 70 -0.727864 7 C s
8 -0.533499 2 C s 38 -0.535920 4 C s
82 -0.493214 8 C px 54 0.452008 6 C pz
22 -0.440661 3 C pz 102 -0.377693 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358346D-01
MO Center= -3.4D-01, 1.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.501540 7 C px 88 1.192460 8 C pz
56 1.100657 6 C px 73 0.928551 7 C pz
24 -0.910802 3 C px 101 -0.758597 9 C px
9 -0.590372 2 C px 41 -0.573715 4 C pz
26 -0.566228 3 C pz 55 0.474765 6 C s
Vector 96 Occ=0.000000D+00 E= 5.386694D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.713238 9 C py 25 0.534344 3 C py
57 -0.483425 6 C py 87 -0.478993 8 C py
21 -0.474291 3 C py 23 0.450175 3 C s
213 0.408220 19 N py 209 -0.391588 19 N py
70 -0.360801 7 C s 83 0.354271 8 C py
Vector 97 Occ=0.000000D+00 E= 5.561446D-01
MO Center= 7.3D-02, -6.2D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.670172 2 C py 40 -0.655314 4 C py
55 -0.648391 6 C s 85 0.649904 8 C s
87 -0.624992 8 C py 57 0.612080 6 C py
71 -0.418895 7 C px 24 -0.401452 3 C px
36 0.398242 4 C py 53 -0.391359 6 C py
Vector 98 Occ=0.000000D+00 E= 5.715717D-01
MO Center= 2.0D-01, 5.9D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926543 3 C py 168 -0.928296 16 N py
123 -0.895287 13 N py 10 -0.725544 2 C py
40 -0.721927 4 C py 124 -0.673513 13 N pz
70 0.663035 7 C s 72 0.596008 7 C py
167 0.579617 16 N px 151 -0.554977 15 O s
Vector 99 Occ=0.000000D+00 E= 6.061419D-01
MO Center= 8.3D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.596454 7 C px 101 -1.662547 9 C px
56 1.644669 6 C px 73 1.610842 7 C pz
88 1.598809 8 C pz 55 1.212441 6 C s
85 -1.177511 8 C s 103 -1.026040 9 C pz
9 -0.916144 2 C px 24 -0.864975 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084505D-01
MO Center= 1.5D-01, 4.7D-02, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.602997 3 C s 41 -1.250760 4 C pz
70 -1.218899 7 C s 9 1.128459 2 C px
56 1.081730 6 C px 169 0.933968 16 N pz
122 -0.923084 13 N px 88 -0.871179 8 C pz
85 -0.715512 8 C s 214 0.706134 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.273872D-01
MO Center= 5.0D-01, 6.5D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.002680 13 N px 24 0.932883 3 C px
71 0.852544 7 C px 58 -0.828226 6 C pz
167 -0.818889 16 N px 9 0.780709 2 C px
86 -0.739091 8 C px 169 -0.692528 16 N pz
41 0.641480 4 C pz 85 -0.642112 8 C s
Vector 102 Occ=0.000000D+00 E= 6.307087D-01
MO Center= -2.3D-01, 1.6D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.231485 7 C s 88 1.035463 8 C pz
56 -1.023945 6 C px 102 0.773106 9 C py
11 0.755665 2 C pz 41 0.742498 4 C pz
168 -0.717022 16 N py 55 0.712819 6 C s
85 0.707861 8 C s 8 -0.697324 2 C s
Vector 103 Occ=0.000000D+00 E= 6.337704D-01
MO Center= -4.3D-01, -1.2D-01, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.779075 19 N s 214 0.741277 19 N pz
103 -0.711418 9 C pz 70 0.707786 7 C s
73 -0.649445 7 C pz 39 0.519363 4 C px
11 -0.516045 2 C pz 212 -0.467298 19 N px
101 0.456943 9 C px 19 0.395894 3 C s
Vector 104 Occ=0.000000D+00 E= 6.521051D-01
MO Center= 7.2D-01, -4.3D-02, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.572288 7 C pz 103 1.234164 9 C pz
71 -0.978247 7 C px 101 -0.760463 9 C px
56 -0.750800 6 C px 88 0.737415 8 C pz
55 -0.719292 6 C s 85 -0.715909 8 C s
211 0.552907 19 N s 66 0.523266 7 C s
Vector 105 Occ=0.000000D+00 E= 6.861778D-01
MO Center= -3.4D-01, -5.3D-02, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.811941 2 C s 24 -1.786696 3 C px
38 -1.786418 4 C s 212 1.644418 19 N px
39 -1.318349 4 C px 58 1.321263 6 C pz
124 1.288681 13 N pz 88 -1.116543 8 C pz
26 -1.091610 3 C pz 168 -1.088636 16 N py
Vector 106 Occ=0.000000D+00 E= 6.916443D-01
MO Center= -2.1D-01, 2.8D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705079 7 C s 88 2.511633 8 C pz
56 -2.431707 6 C px 124 -1.626317 13 N pz
8 -1.610644 2 C s 38 -1.618485 4 C s
211 1.424491 19 N s 167 1.324470 16 N px
11 1.310344 2 C pz 41 1.255456 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996151D-01
MO Center= -4.7D-01, 5.7D-02, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.105428 3 C px 212 -1.690680 19 N px
26 1.311728 3 C pz 9 1.133096 2 C px
214 -1.045078 19 N pz 38 0.978910 4 C s
8 -0.962132 2 C s 41 0.960332 4 C pz
168 -0.927877 16 N py 123 0.916188 13 N py
Vector 108 Occ=0.000000D+00 E= 7.040629D-01
MO Center= -2.0D-01, -5.6D-02, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 -1.370394 3 C py 72 1.295257 7 C py
23 1.262055 3 C s 40 0.906746 4 C py
57 -0.910275 6 C py 10 0.872196 2 C py
87 -0.863986 8 C py 70 -0.750498 7 C s
41 -0.712580 4 C pz 102 -0.700369 9 C py
Vector 109 Occ=0.000000D+00 E= 7.142625D-01
MO Center= -6.6D-02, -9.1D-02, 9.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.848977 7 C py 87 0.834558 8 C py
57 0.822205 6 C py 102 0.745176 9 C py
213 0.737604 19 N py 25 -0.630409 3 C py
111 0.594538 10 H s 85 0.542826 8 C s
55 0.521974 6 C s 123 -0.514699 13 N py
Vector 110 Occ=0.000000D+00 E= 7.184555D-01
MO Center= 2.6D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.610343 8 C pz 56 -1.587135 6 C px
24 1.481801 3 C px 41 1.205686 4 C pz
11 -1.176086 2 C pz 26 1.101298 3 C pz
85 -1.045653 8 C s 124 0.973750 13 N pz
212 -0.797328 19 N px 55 0.759616 6 C s
Vector 111 Occ=0.000000D+00 E= 7.194363D-01
MO Center= -8.2D-01, 3.8D-02, 1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.583731 3 C s 39 -2.803511 4 C px
11 2.045127 2 C pz 86 -1.995089 8 C px
9 1.911501 2 C px 70 -1.896868 7 C s
73 -1.879953 7 C pz 55 1.801036 6 C s
58 1.646470 6 C pz 49 -1.624973 5 H s
Vector 112 Occ=0.000000D+00 E= 7.335755D-01
MO Center= 5.0D-01, -2.5D-03, -7.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -2.237512 8 C s 55 2.204754 6 C s
71 1.747526 7 C px 38 1.572411 4 C s
8 -1.553241 2 C s 88 1.374886 8 C pz
24 1.121158 3 C px 73 1.096000 7 C pz
124 -1.082822 13 N pz 58 -1.026890 6 C pz
Vector 113 Occ=0.000000D+00 E= 7.581342D-01
MO Center= 8.1D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.640137 8 C s 55 1.411001 6 C s
11 1.210122 2 C pz 39 -1.191453 4 C px
26 -1.101206 3 C pz 211 0.914429 19 N s
70 -0.879436 7 C s 102 -0.840825 9 C py
49 -0.832107 5 H s 111 -0.776315 10 H s
Vector 114 Occ=0.000000D+00 E= 7.598270D-01
MO Center= -4.5D-01, 1.0D-01, 8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.796237 6 C s 9 1.719440 2 C px
85 -1.583627 8 C s 41 1.325571 4 C pz
212 1.316620 19 N px 166 -1.303072 16 N s
121 1.231540 13 N s 2 -1.209548 1 H s
39 1.184406 4 C px 86 -1.176537 8 C px
Vector 115 Occ=0.000000D+00 E= 7.859404D-01
MO Center= 5.7D-02, 1.5D-01, -9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.241568 2 C pz 55 2.202998 6 C s
85 2.191334 8 C s 39 -2.157267 4 C px
26 -1.791923 3 C pz 211 1.426696 19 N s
2 -1.261418 1 H s 49 -1.259183 5 H s
86 -1.229221 8 C px 58 1.195102 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.985986D-01
MO Center= 6.4D-01, -3.2D-02, -9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.785360 3 C px 85 -0.682052 8 C s
55 0.670752 6 C s 121 -0.668894 13 N s
166 0.664555 16 N s 11 -0.579253 2 C pz
153 0.553021 15 O py 183 0.554870 17 O py
198 -0.544833 18 O py 138 -0.528253 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115298D-01
MO Center= 3.0D-01, -1.0D-01, -5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.782597 3 C s 39 -1.651023 4 C px
86 -1.633970 8 C px 73 -1.596453 7 C pz
11 1.291661 2 C pz 58 1.261315 6 C pz
56 1.234843 6 C px 70 -1.230916 7 C s
26 -1.148505 3 C pz 9 1.080313 2 C px
Vector 118 Occ=0.000000D+00 E= 8.232003D-01
MO Center= 9.5D-02, 2.2D-02, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.871220 3 C s 70 -1.825051 7 C s
56 1.219026 6 C px 88 -1.196666 8 C pz
9 1.002384 2 C px 41 -0.922970 4 C pz
111 0.902139 10 H s 73 -0.668296 7 C pz
211 0.604013 19 N s 242 -0.551407 21 O px
Vector 119 Occ=0.000000D+00 E= 8.439657D-01
MO Center= 6.1D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.126320 3 C px 85 -1.915432 8 C s
55 1.903540 6 C s 41 1.728924 4 C pz
9 1.640374 2 C px 26 1.319142 3 C pz
38 1.311316 4 C s 8 -1.287221 2 C s
124 -1.013434 13 N pz 167 -0.940777 16 N px
Vector 120 Occ=0.000000D+00 E= 8.572775D-01
MO Center= 1.7D-01, -7.7D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.675066 7 C s 100 -1.549311 9 C s
23 -1.222153 3 C s 88 0.938545 8 C pz
8 -0.866531 2 C s 38 -0.845484 4 C s
58 0.819763 6 C pz 41 0.660042 4 C pz
56 -0.653418 6 C px 66 -0.628304 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641199D-01
MO Center= -1.2D+00, 5.7D-02, 2.0D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.704938 20 O py 243 -0.703169 21 O py
224 -0.576739 20 O py 239 0.575773 21 O py
55 0.352351 6 C s 123 0.351099 13 N py
85 -0.343878 8 C s 168 -0.334122 16 N py
88 -0.324775 8 C pz 56 -0.296744 6 C px
Vector 122 Occ=0.000000D+00 E= 8.777611D-01
MO Center= 1.2D+00, -6.6D-02, -1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.484104 4 C s 56 1.002557 6 C px
136 -0.934439 14 O s 124 0.917894 13 N pz
70 -0.769248 7 C s 123 0.767486 13 N py
100 0.732792 9 C s 23 -0.706570 3 C s
73 0.689018 7 C pz 39 0.648294 4 C px
Vector 123 Occ=0.000000D+00 E= 8.779195D-01
MO Center= -3.8D-01, -9.4D-03, -1.2D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.435341 2 C s 88 -1.164686 8 C pz
181 -0.965424 17 O s 70 -0.861935 7 C s
168 0.851484 16 N py 100 0.820024 9 C s
167 -0.823583 16 N px 23 -0.794593 3 C s
71 -0.696145 7 C px 11 -0.682845 2 C pz
Vector 124 Occ=0.000000D+00 E= 8.896787D-01
MO Center= 2.0D-01, -8.3D-03, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.211966 8 C pz 56 1.764970 6 C px
71 1.673087 7 C px 58 -1.361231 6 C pz
38 1.182744 4 C s 8 -1.158863 2 C s
11 1.077806 2 C pz 73 1.049520 7 C pz
168 0.999015 16 N py 124 -0.948900 13 N pz
Vector 125 Occ=0.000000D+00 E= 8.920653D-01
MO Center= 8.2D-01, -6.9D-02, -1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.230356 3 C s 100 1.110321 9 C s
9 0.909913 2 C px 70 0.888566 7 C s
41 -0.866536 4 C pz 115 -0.833506 12 H s
113 -0.793457 11 H s 136 0.673065 14 O s
124 -0.641173 13 N pz 103 -0.609447 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.117839D-01
MO Center= -8.0D-01, 1.9D-01, 1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.644813 19 N s 23 1.359807 3 C s
55 -0.939338 6 C s 85 -0.922979 8 C s
41 -0.911078 4 C pz 226 -0.829854 20 O s
241 -0.822642 21 O s 9 0.768452 2 C px
73 0.672244 7 C pz 227 0.600366 20 O px
Vector 127 Occ=0.000000D+00 E= 9.124571D-01
MO Center= -1.6D-01, 1.3D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.996197 7 C px 88 2.719032 8 C pz
56 2.129403 6 C px 58 -1.861676 6 C pz
73 1.860282 7 C pz 11 1.589266 2 C pz
41 -1.591656 4 C pz 24 -1.177537 3 C px
85 -1.113815 8 C s 55 1.098031 6 C s
Vector 128 Occ=0.000000D+00 E= 9.218824D-01
MO Center= -1.6D+00, -1.6D-02, 2.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.147382 19 N py 243 -0.933216 21 O py
228 -0.918307 20 O py 55 0.745495 6 C s
85 0.730629 8 C s 11 0.636819 2 C pz
239 0.531423 21 O py 224 0.527571 20 O py
25 -0.487766 3 C py 39 -0.489880 4 C px
Vector 129 Occ=0.000000D+00 E= 9.601625D-01
MO Center= 3.5D-01, 2.5D-01, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.368502 9 C s 11 -1.014438 2 C pz
39 0.939693 4 C px 214 0.788158 19 N pz
124 0.747755 13 N pz 121 -0.726859 13 N s
55 -0.720062 6 C s 85 -0.723522 8 C s
166 -0.712034 16 N s 151 0.692745 15 O s
Vector 130 Occ=0.000000D+00 E= 9.809993D-01
MO Center= -4.9D-01, 1.6D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.936658 7 C s 86 1.602413 8 C px
39 1.578075 4 C px 26 1.429000 3 C pz
73 1.427820 7 C pz 11 -1.280078 2 C pz
100 -1.271375 9 C s 58 -1.245028 6 C pz
85 -1.220870 8 C s 55 -1.205094 6 C s
Vector 131 Occ=0.000000D+00 E= 9.915786D-01
MO Center= 3.5D-01, 1.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.113637 9 C s 122 0.977772 13 N px
169 -0.784846 16 N pz 241 0.772717 21 O s
96 -0.764763 9 C s 226 0.764514 20 O s
214 -0.739582 19 N pz 11 0.726135 2 C pz
39 -0.677757 4 C px 113 -0.664417 11 H s
Vector 132 Occ=0.000000D+00 E= 9.950787D-01
MO Center= 4.5D-01, -1.4D-01, -7.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.761992 6 C s 85 -2.731031 8 C s
71 1.978875 7 C px 73 1.192453 7 C pz
88 0.821032 8 C pz 58 -0.723759 6 C pz
51 -0.600657 6 C s 81 0.602606 8 C s
56 0.571381 6 C px 38 -0.555619 4 C s
Vector 133 Occ=0.000000D+00 E= 1.002030D+00
MO Center= -2.0D-01, 2.7D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.523149 2 C pz 85 1.501971 8 C s
55 -1.489349 6 C s 8 1.448727 2 C s
38 -1.448213 4 C s 39 1.205882 4 C px
2 -1.183566 1 H s 24 -1.172923 3 C px
49 1.171024 5 H s 41 -0.947849 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.020954D+00
MO Center= 4.6D-01, -9.4D-02, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.402352 8 C pz 56 1.966538 6 C px
71 1.457383 7 C px 166 -1.374968 16 N s
58 -1.363230 6 C pz 121 1.344127 13 N s
38 1.130229 4 C s 8 -1.110191 2 C s
151 -1.053876 15 O s 196 1.044758 18 O s
Vector 135 Occ=0.000000D+00 E= 1.028022D+00
MO Center= 7.1D-01, -3.0D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.263082 3 C s 39 -1.015749 4 C px
58 0.969390 6 C pz 70 0.925828 7 C s
9 0.890567 2 C px 8 -0.777713 2 C s
38 -0.761072 4 C s 86 -0.745629 8 C px
88 0.727187 8 C pz 11 0.688502 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.037228D+00
MO Center= 4.9D-01, -1.1D-02, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.691263 9 C s 73 2.338101 7 C pz
23 -1.958725 3 C s 56 -1.800701 6 C px
86 1.502587 8 C px 71 -1.431175 7 C px
88 1.280801 8 C pz 70 1.180835 7 C s
9 -0.916927 2 C px 102 0.904489 9 C py
Vector 137 Occ=0.000000D+00 E= 1.045727D+00
MO Center= 7.6D-02, 5.9D-02, -1.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.593090 7 C px 88 2.539343 8 C pz
56 2.190948 6 C px 38 1.928538 4 C s
8 -1.913056 2 C s 73 1.547186 7 C pz
58 -1.418960 6 C pz 169 1.082544 16 N pz
122 0.993624 13 N px 41 -0.855367 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.064213D+00
MO Center= 4.0D-01, -2.0D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.468714 4 C s 8 1.454920 2 C s
121 1.385474 13 N s 166 -1.352040 16 N s
167 1.079450 16 N px 136 -1.014697 14 O s
55 1.000704 6 C s 85 -0.988027 8 C s
181 0.992743 17 O s 71 0.965018 7 C px
Vector 139 Occ=0.000000D+00 E= 1.087956D+00
MO Center= 5.1D-01, -8.2D-02, -7.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.303998 7 C s 8 -3.358138 2 C s
38 -3.243343 4 C s 88 2.948629 8 C pz
56 -2.458288 6 C px 23 1.722291 3 C s
58 1.611017 6 C pz 151 -1.266416 15 O s
100 -1.193395 9 C s 121 1.180234 13 N s
Vector 140 Occ=0.000000D+00 E= 1.090447D+00
MO Center= -1.0D-01, -6.0D-02, 8.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.190143 16 N s 121 -1.066064 13 N s
58 0.992587 6 C pz 38 -0.914064 4 C s
86 0.845478 8 C px 196 -0.773068 18 O s
136 0.620212 14 O s 181 -0.621900 17 O s
151 0.607269 15 O s 9 -0.574912 2 C px
Vector 141 Occ=0.000000D+00 E= 1.101396D+00
MO Center= -7.4D-02, 9.1D-02, 1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.301952 8 C px 166 -2.311857 16 N s
121 -2.299803 13 N s 122 1.859450 13 N px
58 -1.820409 6 C pz 169 -1.561301 16 N pz
56 -1.523769 6 C px 214 1.378698 19 N pz
55 1.263804 6 C s 85 1.267040 8 C s
Vector 142 Occ=0.000000D+00 E= 1.158082D+00
MO Center= -3.5D-01, 9.8D-02, 7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.341932 8 C pz 56 4.967350 6 C px
41 -4.710164 4 C pz 24 -4.293504 3 C px
9 -4.146481 2 C px 71 3.721488 7 C px
26 -2.715580 3 C pz 11 2.576662 2 C pz
73 2.204008 7 C pz 58 -1.681371 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163636D+00
MO Center= -3.4D-01, -6.4D-02, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.683965 3 C s 55 -2.181183 6 C s
85 -1.964233 8 C s 166 1.832675 16 N s
214 1.707817 19 N pz 41 -1.583171 4 C pz
121 1.563418 13 N s 73 1.448312 7 C pz
56 1.396552 6 C px 211 -1.324775 19 N s
Vector 144 Occ=0.000000D+00 E= 1.179409D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.021071 7 C px 88 2.916788 8 C pz
58 -2.779040 6 C pz 85 -2.755328 8 C s
55 2.720386 6 C s 121 2.642509 13 N s
166 -2.590255 16 N s 56 1.920854 6 C px
73 1.893335 7 C pz 9 -1.783496 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184214D+00
MO Center= -1.1D+00, 1.8D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.282917 3 C s 85 -0.936898 8 C s
55 -0.804421 6 C s 211 -0.767372 19 N s
70 0.742755 7 C s 219 -0.741591 19 N dyz
73 0.728282 7 C pz 214 0.683598 19 N pz
31 0.630493 3 C dyz 8 -0.575837 2 C s
Vector 146 Occ=0.000000D+00 E= 1.218626D+00
MO Center= 1.7D-01, 6.4D-02, -2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.385138 3 C s 121 -2.300062 13 N s
166 -2.305614 16 N s 70 1.879040 7 C s
136 1.864064 14 O s 181 1.866912 17 O s
8 -1.834896 2 C s 38 -1.834732 4 C s
73 1.713434 7 C pz 196 1.552424 18 O s
Vector 147 Occ=0.000000D+00 E= 1.248514D+00
MO Center= -4.2D-01, 4.2D-02, 6.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.709030 3 C px 8 4.307564 2 C s
38 -4.321267 4 C s 26 -2.925528 3 C pz
41 -1.772822 4 C pz 9 -1.723929 2 C px
212 1.563008 19 N px 55 0.955312 6 C s
214 0.959251 19 N pz 85 -0.939941 8 C s
Vector 148 Occ=0.000000D+00 E= 1.276344D+00
MO Center= 3.9D-02, -1.1D-03, -2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.559742 6 C s 85 2.564175 8 C s
39 2.349303 4 C px 86 -2.072504 8 C px
56 -2.053060 6 C px 121 2.025310 13 N s
166 -1.988926 16 N s 11 1.866071 2 C pz
38 1.570526 4 C s 8 -1.536467 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287454D+00
MO Center= -1.2D+00, 6.7D-03, 1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.123910 4 C s 8 1.112180 2 C s
86 1.091072 8 C px 121 -0.869489 13 N s
58 0.853196 6 C pz 166 0.851156 16 N s
39 -0.765434 4 C px 216 -0.763347 19 N dxy
56 0.747142 6 C px 24 -0.704981 3 C px
Vector 150 Occ=0.000000D+00 E= 1.297734D+00
MO Center= 1.5D-01, 1.4D-02, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.169035 9 C s 211 -2.472536 19 N s
23 2.190961 3 C s 73 2.002142 7 C pz
26 1.892031 3 C pz 196 1.264512 18 O s
71 -1.251629 7 C px 151 1.245536 15 O s
214 1.163267 19 N pz 24 -1.148712 3 C px
Vector 151 Occ=0.000000D+00 E= 1.320202D+00
MO Center= 2.3D-01, 4.2D-02, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.615686 19 N s 26 -2.026646 3 C pz
24 1.277610 3 C px 39 -1.260908 4 C px
11 1.070891 2 C pz 9 0.693564 2 C px
88 -0.677522 8 C pz 56 0.636573 6 C px
241 -0.590522 21 O s 226 -0.586887 20 O s
Vector 152 Occ=0.000000D+00 E= 1.332553D+00
MO Center= 4.3D-01, 6.6D-02, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.940686 2 C s 38 -2.856504 4 C s
24 -1.789623 3 C px 56 -1.578462 6 C px
85 -1.506184 8 C s 121 1.503758 13 N s
88 -1.236716 8 C pz 55 1.008763 6 C s
166 -1.013136 16 N s 26 -0.960383 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.334114D+00
MO Center= 5.3D-01, -6.1D-02, -1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.411659 7 C s 55 -1.741033 6 C s
166 1.712748 16 N s 136 -1.447535 14 O s
181 -1.377717 17 O s 85 -1.353302 8 C s
88 1.299310 8 C pz 121 1.295702 13 N s
100 1.036077 9 C s 58 0.913606 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341770D+00
MO Center= -6.6D-01, 6.3D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.998551 2 C s 38 -0.995158 4 C s
58 0.732101 6 C pz 86 0.599806 8 C px
43 0.586213 4 C dxy 28 -0.574281 3 C dxy
13 0.558658 2 C dxy 24 -0.475971 3 C px
216 0.409838 19 N dxy 75 0.391841 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.381204D+00
MO Center= -1.8D-01, 6.1D-02, 2.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.314918 7 C s 26 -4.095500 3 C pz
211 3.666792 19 N s 56 -2.973401 6 C px
24 2.511693 3 C px 73 2.497180 7 C pz
88 2.280162 8 C pz 38 -2.143879 4 C s
8 -2.125149 2 C s 86 2.106834 8 C px
Vector 156 Occ=0.000000D+00 E= 1.392267D+00
MO Center= 1.3D-01, -2.8D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.827953 2 C s 38 -3.823360 4 C s
24 -3.063236 3 C px 181 -1.951698 17 O s
136 1.937830 14 O s 9 -1.864710 2 C px
26 -1.869204 3 C pz 166 1.802236 16 N s
121 -1.765754 13 N s 58 1.574753 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433734D+00
MO Center= 4.6D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.796521 8 C px 58 3.233175 6 C pz
151 -2.450970 15 O s 196 2.449870 18 O s
8 2.223282 2 C s 38 -2.220791 4 C s
122 2.045224 13 N px 56 1.930747 6 C px
169 1.865262 16 N pz 39 -1.835953 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456058D+00
MO Center= -6.0D-01, -1.3D-02, 9.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.251902 3 C s 211 -3.220940 19 N s
226 2.844798 20 O s 241 2.858317 21 O s
100 -2.504479 9 C s 9 1.782675 2 C px
41 -1.681124 4 C pz 73 -1.591206 7 C pz
38 -1.569901 4 C s 8 -1.530493 2 C s
Vector 159 Occ=0.000000D+00 E= 1.493190D+00
MO Center= 2.6D-01, 8.4D-03, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.271264 8 C pz 124 -2.862907 13 N pz
181 -2.837238 17 O s 136 2.759738 14 O s
58 -2.636965 6 C pz 38 2.553328 4 C s
8 -2.531935 2 C s 167 -2.507692 16 N px
56 2.377357 6 C px 151 -2.363850 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503611D+00
MO Center= 6.0D-01, 1.0D-02, -9.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.261697 9 C s 73 3.124624 7 C pz
70 -2.882374 7 C s 136 -2.763452 14 O s
181 -2.700268 17 O s 58 -2.491064 6 C pz
86 1.970821 8 C px 71 -1.956456 7 C px
167 -1.793887 16 N px 88 -1.766955 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541266D+00
MO Center= 5.6D-01, -9.5D-02, -9.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.861431 7 C s 56 -3.471959 6 C px
88 2.943749 8 C pz 196 -2.333798 18 O s
151 -2.302225 15 O s 73 2.287514 7 C pz
55 -2.109209 6 C s 85 -2.108277 8 C s
124 -1.979946 13 N pz 86 1.798924 8 C px
Vector 162 Occ=0.000000D+00 E= 1.564776D+00
MO Center= -1.6D-01, -7.2D-02, 2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.554815 3 C s 100 2.007044 9 C s
211 -1.891533 19 N s 38 -1.489017 4 C s
8 -1.469146 2 C s 241 1.296207 21 O s
226 1.279877 20 O s 73 1.257143 7 C pz
70 -0.873259 7 C s 26 -0.856691 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595953D+00
MO Center= -1.2D+00, 6.0D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.971144 3 C px 212 -5.154548 19 N px
8 -5.020653 2 C s 38 5.031887 4 C s
226 4.700150 20 O s 241 -4.682250 21 O s
26 3.699511 3 C pz 214 -3.191093 19 N pz
9 2.269610 2 C px 41 2.159683 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603476D+00
MO Center= -1.2D+00, 6.5D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.990956 4 C s 8 0.909536 2 C s
249 -0.802290 21 O dyz 231 0.689779 20 O dxy
25 -0.657575 3 C py 23 -0.628174 3 C s
88 -0.621062 8 C pz 181 -0.584556 17 O s
136 -0.574848 14 O s 85 -0.505983 8 C s
Vector 165 Occ=0.000000D+00 E= 1.615356D+00
MO Center= 1.3D-01, 5.0D-02, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 4.691832 4 C s 8 4.638818 2 C s
85 -4.128344 8 C s 55 -4.099193 6 C s
23 -3.701501 3 C s 58 -2.888818 6 C pz
11 -2.641463 2 C pz 39 2.634720 4 C px
86 2.325489 8 C px 151 1.983461 15 O s
Vector 166 Occ=0.000000D+00 E= 1.619658D+00
MO Center= 5.3D-02, -1.3D-02, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.170520 2 C s 24 -1.152797 3 C px
38 -0.742927 4 C s 26 -0.581230 3 C pz
71 -0.573125 7 C px 212 0.564979 19 N px
55 -0.528268 6 C s 86 0.442123 8 C px
9 -0.383576 2 C px 241 0.385107 21 O s
Vector 167 Occ=0.000000D+00 E= 1.625331D+00
MO Center= 8.2D-02, 3.4D-02, -1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.851866 8 C s 55 1.839862 6 C s
211 1.795799 19 N s 73 -1.565135 7 C pz
100 -1.384519 9 C s 70 -1.301483 7 C s
23 1.267975 3 C s 38 -1.185646 4 C s
8 -1.161143 2 C s 86 -1.103678 8 C px
Vector 168 Occ=0.000000D+00 E= 1.648894D+00
MO Center= -3.9D-01, -1.8D-02, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.209910 3 C px 8 -1.470923 2 C s
38 1.431054 4 C s 26 1.369691 3 C pz
41 1.054786 4 C pz 166 0.859848 16 N s
121 -0.838956 13 N s 212 -0.824759 19 N px
11 -0.811068 2 C pz 9 0.777446 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661276D+00
MO Center= 1.7D-01, 2.6D-02, -4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 2.503426 7 C pz 88 1.719195 8 C pz
86 1.631042 8 C px 85 -1.589589 8 C s
100 1.463808 9 C s 136 1.280359 14 O s
121 -1.265037 13 N s 151 -1.218920 15 O s
124 -1.144133 13 N pz 56 1.051974 6 C px
Vector 170 Occ=0.000000D+00 E= 1.661759D+00
MO Center= 4.6D-01, -5.5D-02, -5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.059830 7 C pz 100 3.896817 9 C s
71 -3.222977 7 C px 55 -2.841862 6 C s
85 -2.427337 8 C s 86 2.313607 8 C px
56 -2.166827 6 C px 58 -2.020831 6 C pz
70 1.626352 7 C s 8 1.396982 2 C s
Vector 171 Occ=0.000000D+00 E= 1.688441D+00
MO Center= 2.6D-01, 2.5D-01, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.277514 6 C s 85 -4.286276 8 C s
8 3.933255 2 C s 38 3.929882 4 C s
70 3.637966 7 C s 23 -3.273688 3 C s
39 2.592264 4 C px 11 -2.426117 2 C pz
73 2.381155 7 C pz 86 2.223617 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705532D+00
MO Center= -1.8D+00, 5.5D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194714 21 O dyz 231 1.143864 20 O dxy
234 -0.377492 20 O dyz 56 0.315821 6 C px
88 0.315516 8 C pz 8 -0.200521 2 C s
38 0.198697 4 C s 166 0.195735 16 N s
121 -0.194032 13 N s 71 0.178651 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723122D+00
MO Center= 7.4D-01, -1.1D-01, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.248368 3 C px 41 1.012107 4 C pz
9 0.929740 2 C px 88 -0.874904 8 C pz
212 -0.871084 19 N px 26 0.859467 3 C pz
226 0.849403 20 O s 241 -0.758070 21 O s
55 0.660722 6 C s 11 -0.636803 2 C pz
Vector 174 Occ=0.000000D+00 E= 1.724667D+00
MO Center= 4.9D-01, -1.7D-01, -9.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.279797 7 C s 56 -1.986850 6 C px
88 1.545050 8 C pz 73 1.513614 7 C pz
211 1.492870 19 N s 85 -1.312322 8 C s
55 -1.261382 6 C s 86 1.122373 8 C px
71 -1.015840 7 C px 23 -0.817274 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738322D+00
MO Center= 3.0D-01, 3.8D-02, -5.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.431517 7 C px 226 -1.184301 20 O s
212 1.171136 19 N px 241 1.163837 21 O s
24 -1.014480 3 C px 58 -0.953369 6 C pz
151 -0.948316 15 O s 73 0.936590 7 C pz
196 0.938491 18 O s 136 0.932974 14 O s
Vector 176 Occ=0.000000D+00 E= 1.770325D+00
MO Center= -3.5D-01, 9.5D-02, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.037933 2 C s 38 -2.570324 4 C s
24 -2.080876 3 C px 58 1.437639 6 C pz
86 1.406834 8 C px 85 -1.168773 8 C s
9 -1.127615 2 C px 26 -0.987265 3 C pz
55 0.939640 6 C s 39 -0.817737 4 C px
Vector 177 Occ=0.000000D+00 E= 1.771310D+00
MO Center= 5.0D-01, -2.4D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.701275 9 C s 23 2.581546 3 C s
38 -2.465918 4 C s 70 -2.268374 7 C s
26 -1.981399 3 C pz 39 -1.842051 4 C px
8 -1.638152 2 C s 11 1.296509 2 C pz
55 1.295772 6 C s 73 1.260691 7 C pz
Vector 178 Occ=0.000000D+00 E= 1.801029D+00
MO Center= 8.6D-02, 2.5D-02, -2.8D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.615655 2 C s 38 7.542904 4 C s
55 -7.347044 6 C s 85 -7.305343 8 C s
23 -6.765002 3 C s 26 5.422743 3 C pz
39 5.245097 4 C px 73 5.111380 7 C pz
11 -4.797364 2 C pz 70 4.288150 7 C s
Vector 179 Occ=0.000000D+00 E= 1.805041D+00
MO Center= 1.5D-01, 4.7D-02, -2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.475625 8 C s 58 1.285622 6 C pz
73 -1.268479 7 C pz 71 -1.242660 7 C px
166 1.043501 16 N s 38 -1.001090 4 C s
121 -0.918936 13 N s 101 0.615149 9 C px
181 -0.594905 17 O s 226 -0.595146 20 O s
Vector 180 Occ=0.000000D+00 E= 1.809600D+00
MO Center= -8.7D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.571367 2 C s 38 3.559313 4 C s
55 -3.321930 6 C s 23 -3.285123 3 C s
85 -3.208625 8 C s 70 2.713556 7 C s
39 2.361234 4 C px 86 2.309837 8 C px
73 2.230735 7 C pz 11 -2.138975 2 C pz
Vector 181 Occ=0.000000D+00 E= 1.836055D+00
MO Center= 5.9D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.550487 6 C pz 71 -3.398792 7 C px
88 -3.200955 8 C pz 166 2.322269 16 N s
121 -2.264192 13 N s 86 2.243739 8 C px
73 -2.201067 7 C pz 38 -2.090954 4 C s
8 2.000681 2 C s 56 -1.790455 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839409D+00
MO Center= -1.2D+00, 5.3D-02, 2.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.040277 19 N s 23 2.880510 3 C s
55 2.555013 6 C s 85 2.491264 8 C s
73 -2.386717 7 C pz 8 -2.161684 2 C s
86 -2.143985 8 C px 70 -2.132916 7 C s
38 -2.041884 4 C s 58 1.805172 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842801D+00
MO Center= -1.1D-01, 1.3D-02, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.894540 7 C s 8 2.707597 2 C s
38 2.649283 4 C s 23 -2.577366 3 C s
55 -2.571558 6 C s 85 -2.525750 8 C s
86 1.965751 8 C px 39 1.884204 4 C px
73 1.834006 7 C pz 58 -1.703116 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853288D+00
MO Center= 4.7D-01, 4.9D-02, -7.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.019726 7 C pz 86 2.682183 8 C px
70 2.653358 7 C s 121 -2.599634 13 N s
166 -2.585307 16 N s 100 2.111451 9 C s
56 -2.009762 6 C px 58 -1.994399 6 C pz
71 -1.880920 7 C px 55 -1.671234 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856046D+00
MO Center= 5.6D-01, 4.1D-02, -8.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.224967 6 C px 121 -2.076690 13 N s
166 2.081033 16 N s 88 1.907617 8 C pz
71 1.754378 7 C px 86 1.152163 8 C px
9 -1.080436 2 C px 73 1.063513 7 C pz
41 -0.925210 4 C pz 136 0.847806 14 O s
Vector 186 Occ=0.000000D+00 E= 1.900167D+00
MO Center= -1.5D-01, 3.9D-02, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.498472 6 C px 88 1.338361 8 C pz
71 1.183403 7 C px 9 -0.939031 2 C px
41 -0.806471 4 C pz 169 0.738118 16 N pz
73 0.707463 7 C pz 122 0.601955 13 N px
39 -0.555886 4 C px 86 0.523241 8 C px
Vector 187 Occ=0.000000D+00 E= 1.903989D+00
MO Center= 4.4D-01, -1.5D-02, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.908372 7 C s 211 1.252413 19 N s
56 -1.228685 6 C px 88 1.094161 8 C pz
26 -1.019878 3 C pz 86 0.760942 8 C px
41 0.673686 4 C pz 38 -0.664729 4 C s
122 0.659131 13 N px 8 -0.653350 2 C s
Vector 188 Occ=0.000000D+00 E= 1.947568D+00
MO Center= 2.6D-01, 1.4D-01, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.829128 7 C s 73 3.775200 7 C pz
56 -3.364377 6 C px 86 3.191378 8 C px
100 2.543310 9 C s 71 -2.341361 7 C px
88 2.206632 8 C pz 169 -2.188112 16 N pz
23 -2.096255 3 C s 58 -1.826066 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960518D+00
MO Center= 6.1D-01, -1.5D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.234568 16 N px 38 -2.132655 4 C s
8 2.106524 2 C s 181 1.990479 17 O s
124 1.970935 13 N pz 136 -1.973819 14 O s
58 1.695199 6 C pz 86 1.409372 8 C px
24 -1.229660 3 C px 122 1.180098 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969498D+00
MO Center= -5.5D-01, 8.3D-04, 9.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.412510 7 C s 23 -1.910492 3 C s
214 -1.624640 19 N pz 88 1.497504 8 C pz
167 1.299303 16 N px 56 -1.154837 6 C px
124 -1.087075 13 N pz 181 1.074854 17 O s
136 1.058024 14 O s 8 -1.017847 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985333D+00
MO Center= 2.6D-04, 3.1D-02, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -1.888802 19 N px 169 -1.866237 16 N pz
196 -1.857068 18 O s 151 1.816427 15 O s
241 -1.553993 21 O s 226 1.534669 20 O s
122 -1.379426 13 N px 85 -1.232554 8 C s
124 1.231112 13 N pz 55 1.216013 6 C s
Vector 192 Occ=0.000000D+00 E= 1.995026D+00
MO Center= 3.1D-01, -6.1D-02, -4.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.676191 13 N pz 136 -2.362447 14 O s
167 -2.340609 16 N px 181 -2.343306 17 O s
23 -2.309816 3 C s 151 1.852984 15 O s
70 -1.839498 7 C s 196 1.829744 18 O s
168 1.672683 16 N py 8 1.655705 2 C s
Vector 193 Occ=0.000000D+00 E= 2.023701D+00
MO Center= 2.3D-01, 1.7D-02, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.816258 8 C dxy 63 0.779046 6 C dyz
55 0.771015 6 C s 212 0.774647 19 N px
85 -0.754902 8 C s 226 -0.632567 20 O s
38 -0.625850 4 C s 241 0.627357 21 O s
8 0.586934 2 C s 16 -0.573081 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.034463D+00
MO Center= -8.7D-01, 3.8D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.712187 19 N px 24 4.634604 3 C px
38 3.726618 4 C s 8 -3.685065 2 C s
226 3.630466 20 O s 241 -3.619663 21 O s
214 -2.936629 19 N pz 26 2.847581 3 C pz
9 2.244956 2 C px 41 1.934541 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051337D+00
MO Center= -3.8D-03, -1.6D-02, 3.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.636028 2 C s 38 2.490968 4 C s
58 -2.465130 6 C pz 85 -2.379116 8 C s
55 -2.330588 6 C s 73 2.149633 7 C pz
86 2.125662 8 C px 100 2.076043 9 C s
23 -1.884970 3 C s 71 -1.308451 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065003D+00
MO Center= -6.2D-01, 2.3D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.879168 3 C dyz 246 0.701755 21 O dxy
26 0.631382 3 C pz 234 -0.605658 20 O dyz
13 -0.566960 2 C dxy 73 0.563262 7 C pz
214 0.557842 19 N pz 100 0.518383 9 C s
28 -0.505732 3 C dxy 70 0.498964 7 C s
Vector 197 Occ=0.000000D+00 E= 2.085019D+00
MO Center= 2.6D-01, -3.6D-03, -4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.847348 4 C s 8 2.797753 2 C s
212 2.144915 19 N px 24 -2.100143 3 C px
71 -1.766473 7 C px 56 -1.706993 6 C px
88 -1.676792 8 C pz 226 -1.526602 20 O s
241 1.521187 21 O s 214 1.338629 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107162D+00
MO Center= 3.0D-01, -2.1D-02, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.520765 7 C pz 70 3.373580 7 C s
55 -2.481227 6 C s 100 2.491224 9 C s
85 -2.471451 8 C s 86 2.412829 8 C px
71 -2.176232 7 C px 56 -2.022703 6 C px
121 -2.026990 13 N s 166 -2.010776 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124576D+00
MO Center= 2.4D-01, -1.3D-02, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.645151 9 C s 70 -0.577934 7 C s
63 0.518389 6 C dyz 107 0.515219 9 C dyy
16 0.507781 2 C dyz 43 -0.504196 4 C dxy
90 -0.497677 8 C dxy 110 -0.488675 10 H s
246 -0.486081 21 O dxy 102 -0.460448 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146667D+00
MO Center= 1.6D-01, 6.4D-02, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.718255 7 C px 88 2.205746 8 C pz
85 -1.974406 8 C s 55 1.883431 6 C s
38 1.780127 4 C s 73 1.763571 7 C pz
8 -1.732212 2 C s 56 1.730898 6 C px
58 -1.393387 6 C pz 28 0.837573 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172703D+00
MO Center= 4.8D-01, -1.0D-02, -7.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.707883 7 C s 55 -2.076717 6 C s
85 -2.041776 8 C s 73 1.816550 7 C pz
56 -1.354809 6 C px 100 1.213152 9 C s
71 -1.162779 7 C px 23 -1.079406 3 C s
88 1.020132 8 C pz 86 0.925973 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231032D+00
MO Center= 8.1D-01, -2.5D-02, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.875994 19 N s 70 0.847963 7 C s
108 -0.837761 9 C dyz 78 -0.648955 7 C dyz
26 0.591175 3 C pz 100 -0.576867 9 C s
169 -0.443694 16 N pz 105 0.440728 9 C dxy
110 0.438466 10 H s 73 -0.420475 7 C pz
Vector 203 Occ=0.000000D+00 E= 2.234546D+00
MO Center= 2.3D-01, 4.2D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.373452 6 C px 121 -2.214849 13 N s
166 2.208564 16 N s 86 1.898495 8 C px
88 1.729987 8 C pz 71 1.591430 7 C px
85 -1.021249 8 C s 55 0.997472 6 C s
73 0.991116 7 C pz 58 0.922440 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.278271D+00
MO Center= 6.8D-01, 5.1D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -3.651776 4 C s 8 3.545951 2 C s
71 -3.560635 7 C px 88 -3.370706 8 C pz
58 2.823065 6 C pz 56 -2.388215 6 C px
73 -2.217828 7 C pz 85 2.087316 8 C s
55 -2.027634 6 C s 166 1.755233 16 N s
Vector 205 Occ=0.000000D+00 E= 2.300821D+00
MO Center= -5.2D-01, 2.2D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.478852 2 C s 38 5.420620 4 C s
211 -4.422137 19 N s 26 4.319472 3 C pz
55 -3.327207 6 C s 85 -3.290182 8 C s
39 3.212547 4 C px 11 -3.176076 2 C pz
23 -2.798194 3 C s 24 -2.681340 3 C px
Vector 206 Occ=0.000000D+00 E= 2.327999D+00
MO Center= 4.7D-01, -5.9D-02, -8.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.193119 16 N s 56 1.186114 6 C px
121 -1.151618 13 N s 86 1.067079 8 C px
71 0.927966 7 C px 9 -0.892170 2 C px
24 -0.828992 3 C px 41 -0.815625 4 C pz
88 0.758943 8 C pz 38 -0.704912 4 C s
Vector 207 Occ=0.000000D+00 E= 2.341863D+00
MO Center= -3.0D-02, 6.1D-02, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.695763 7 C s 211 -1.689898 19 N s
26 1.669211 3 C pz 23 -1.310195 3 C s
9 -1.091486 2 C px 24 -1.058083 3 C px
39 0.964999 4 C px 8 0.942130 2 C s
38 0.912556 4 C s 214 0.725963 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.375738D+00
MO Center= -1.1D+00, 3.0D-02, 1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.411521 7 C s 219 -1.074931 19 N dyz
246 0.770567 21 O dxy 31 -0.727180 3 C dyz
231 -0.713848 20 O dxy 216 0.680914 19 N dxy
56 -0.665922 6 C px 88 0.628239 8 C pz
9 -0.620912 2 C px 211 -0.597285 19 N s
Vector 209 Occ=0.000000D+00 E= 2.412581D+00
MO Center= 5.4D-01, 1.3D-02, -9.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.815427 7 C s 166 -2.813963 16 N s
121 -2.762485 13 N s 211 2.144263 19 N s
86 2.107982 8 C px 26 -1.957342 3 C pz
56 -1.826066 6 C px 122 1.574783 13 N px
58 -1.498850 6 C pz 169 -1.450693 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.416053D+00
MO Center= -2.2D-01, 3.9D-02, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.073862 2 C s 38 -2.023145 4 C s
24 -1.856387 3 C px 121 1.681468 13 N s
166 -1.581901 16 N s 86 -1.393965 8 C px
56 -1.268323 6 C px 122 -1.251581 13 N px
26 -1.097327 3 C pz 169 -1.096435 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.464758D+00
MO Center= -2.4D-01, 3.1D-02, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.253844 13 N s 166 1.239647 16 N s
86 1.201924 8 C px 58 1.093948 6 C pz
24 1.066082 3 C px 41 0.913365 4 C pz
11 -0.776400 2 C pz 55 0.665201 6 C s
26 0.646146 3 C pz 85 -0.641369 8 C s
Vector 212 Occ=0.000000D+00 E= 2.494443D+00
MO Center= 2.0D-01, -7.0D-03, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.771317 7 C s 88 1.550773 8 C pz
56 -1.397538 6 C px 38 -1.014424 4 C s
8 -0.986718 2 C s 211 -0.937013 19 N s
73 0.929806 7 C pz 167 0.789379 16 N px
124 -0.771310 13 N pz 214 0.750388 19 N pz
Vector 213 Occ=0.000000D+00 E= 2.514347D+00
MO Center= -5.9D-03, 1.6D-02, -2.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.436729 6 C s 85 -2.389336 8 C s
8 2.152556 2 C s 38 -2.143338 4 C s
88 -1.587159 8 C pz 56 -1.515727 6 C px
11 -1.140016 2 C pz 41 1.122078 4 C pz
121 1.079326 13 N s 166 -1.075215 16 N s
Vector 214 Occ=0.000000D+00 E= 2.523600D+00
MO Center= 6.0D-01, -5.0D-02, -9.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.743592 7 C s 56 -2.111583 6 C px
73 1.675109 7 C pz 88 1.609541 8 C pz
55 -1.550224 6 C s 85 -1.540286 8 C s
86 1.439223 8 C px 71 -1.070327 7 C px
169 -0.680517 16 N pz 26 -0.662966 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536029D+00
MO Center= 4.3D-01, -3.8D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.637242 3 C px 71 -1.474217 7 C px
55 -1.355801 6 C s 85 1.356947 8 C s
41 1.239849 4 C pz 88 -1.237959 8 C pz
9 1.227793 2 C px 26 1.031491 3 C pz
58 1.006509 6 C pz 73 -0.929082 7 C pz
Vector 216 Occ=0.000000D+00 E= 2.554291D+00
MO Center= 3.3D-01, 3.5D-03, -6.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.859535 3 C px 9 1.418709 2 C px
41 1.413929 4 C pz 8 -1.311978 2 C s
38 1.307857 4 C s 86 -1.146560 8 C px
26 1.136546 3 C pz 56 -1.118646 6 C px
55 1.103326 6 C s 85 -1.098603 8 C s
Vector 217 Occ=0.000000D+00 E= 2.581358D+00
MO Center= -1.2D+00, 3.5D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.315876 19 N dxy 8 -1.137131 2 C s
38 1.122481 4 C s 246 1.016151 21 O dxy
234 0.949865 20 O dyz 219 0.813019 19 N dyz
24 0.671344 3 C px 28 -0.615563 3 C dxy
46 -0.553617 4 C dyz 55 -0.539002 6 C s
Vector 218 Occ=0.000000D+00 E= 2.594919D+00
MO Center= -6.0D-01, 2.2D-02, 9.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.697079 3 C s 214 2.029119 19 N pz
26 1.404284 3 C pz 41 -1.347307 4 C pz
56 1.328268 6 C px 212 -1.257891 19 N px
211 -1.224298 19 N s 9 1.183842 2 C px
88 -1.132225 8 C pz 100 -1.014756 9 C s
Vector 219 Occ=0.000000D+00 E= 2.621125D+00
MO Center= 8.4D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.171570 7 C s 23 4.060929 3 C s
38 -3.050488 4 C s 8 -3.022975 2 C s
56 -2.270325 6 C px 88 2.197662 8 C pz
73 1.963643 7 C pz 26 -1.671653 3 C pz
85 -1.678060 8 C s 55 -1.647361 6 C s
Vector 220 Occ=0.000000D+00 E= 2.688964D+00
MO Center= 5.0D-03, 1.1D-01, -7.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.140663 2 C s 38 -6.116132 4 C s
24 -3.687493 3 C px 55 3.045727 6 C s
85 -3.050249 8 C s 58 2.294084 6 C pz
26 -2.270580 3 C pz 39 -2.145282 4 C px
86 2.116929 8 C px 9 -1.794350 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714287D+00
MO Center= 1.6D-01, 3.8D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.076017 6 C s 85 4.075206 8 C s
70 -3.931088 7 C s 23 3.289207 3 C s
8 -2.847735 2 C s 38 -2.852534 4 C s
121 2.528248 13 N s 166 2.487922 16 N s
73 -2.119598 7 C pz 39 -2.049449 4 C px
Vector 222 Occ=0.000000D+00 E= 2.739775D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.584373 13 N s 166 -3.569503 16 N s
151 -2.499807 15 O s 196 2.498788 18 O s
38 1.821563 4 C s 8 -1.722959 2 C s
136 -1.299719 14 O s 181 1.295640 17 O s
24 1.235850 3 C px 58 -1.069747 6 C pz
Vector 223 Occ=0.000000D+00 E= 2.756707D+00
MO Center= -2.5D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.451947 19 N s 55 3.353355 6 C s
85 3.367367 8 C s 8 -2.892106 2 C s
38 -2.849675 4 C s 166 -2.136995 16 N s
121 -2.081586 13 N s 181 2.087228 17 O s
136 2.053805 14 O s 70 -1.997675 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765130D+00
MO Center= 6.5D-01, -2.9D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.648476 18 O s 151 2.633485 15 O s
8 -1.829104 2 C s 38 -1.819547 4 C s
211 1.765403 19 N s 124 1.601217 13 N pz
166 -1.308826 16 N s 136 -1.288329 14 O s
121 -1.276133 13 N s 181 -1.270720 17 O s
Vector 225 Occ=0.000000D+00 E= 2.774148D+00
MO Center= -1.4D+00, 2.5D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.406942 19 N px 226 -3.373114 20 O s
241 3.386892 21 O s 214 2.106855 19 N pz
242 1.827642 21 O px 229 1.685672 20 O pz
24 -1.233295 3 C px 232 -0.983258 20 O dxz
245 0.968625 21 O dxx 196 -0.958417 18 O s
Vector 226 Occ=0.000000D+00 E= 2.783050D+00
MO Center= 1.9D-01, 1.1D-01, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.253040 14 O s 181 -2.246856 17 O s
38 -2.183557 4 C s 8 2.136478 2 C s
212 1.744017 19 N px 124 -1.633573 13 N pz
151 -1.621193 15 O s 196 1.624569 18 O s
226 -1.569230 20 O s 241 1.566656 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812638D+00
MO Center= -6.1D-01, 1.5D-02, 1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.740579 3 C s 70 -5.273308 7 C s
55 4.995983 6 C s 85 4.996992 8 C s
211 -4.526086 19 N s 8 -4.296403 2 C s
38 -4.277844 4 C s 73 -2.466446 7 C pz
86 -2.213772 8 C px 39 -2.177618 4 C px
Vector 228 Occ=0.000000D+00 E= 2.875110D+00
MO Center= 3.3D-01, 3.1D-02, -5.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.923945 3 C s 8 -4.343329 2 C s
38 -4.330998 4 C s 55 3.304917 6 C s
85 3.304348 8 C s 39 -2.356450 4 C px
58 2.134390 6 C pz 11 2.111636 2 C pz
86 -2.021366 8 C px 70 -1.835498 7 C s
Vector 229 Occ=0.000000D+00 E= 2.896940D+00
MO Center= 2.7D-01, -6.0D-02, -5.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.721162 2 C s 38 -1.411013 4 C s
24 -1.022450 3 C px 85 -0.960736 8 C s
172 0.894606 16 N dxz 129 0.795156 13 N dyz
212 0.798308 19 N px 171 0.781354 16 N dxy
88 -0.728579 8 C pz 56 -0.714577 6 C px
Vector 230 Occ=0.000000D+00 E= 2.900011D+00
MO Center= -8.8D-01, 2.6D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.942316 6 C s 85 5.894620 8 C s
70 -5.532491 7 C s 38 -4.830890 4 C s
8 -4.730983 2 C s 23 4.008520 3 C s
39 -3.192885 4 C px 73 -3.078510 7 C pz
11 2.919086 2 C pz 26 -2.875773 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.997486D+00
MO Center= -1.8D-01, 5.6D-02, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.733764 4 C s 8 1.705480 2 C s
71 -1.306308 7 C px 88 -1.256176 8 C pz
58 1.021861 6 C pz 24 -0.893045 3 C px
56 -0.896046 6 C px 73 -0.819591 7 C pz
172 -0.808982 16 N dxz 91 0.702373 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.006625D+00
MO Center= -1.9D-01, -3.8D-02, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.258624 7 C s 23 3.057946 3 C s
85 1.491698 8 C s 55 1.479887 6 C s
56 1.373865 6 C px 73 -1.215516 7 C pz
211 -1.136955 19 N s 217 -1.088249 19 N dxz
86 -1.075359 8 C px 8 -1.063228 2 C s
Vector 233 Occ=0.000000D+00 E= 3.074498D+00
MO Center= -2.2D-01, 8.6D-03, 3.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.327817 3 C px 41 1.288051 4 C pz
9 1.210868 2 C px 88 -1.195747 8 C pz
56 -1.079500 6 C px 91 1.081849 8 C dxz
71 -1.073931 7 C px 44 1.058972 4 C dxz
26 0.813804 3 C pz 73 -0.673687 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272904D+00
MO Center= -1.2D-01, 1.8D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.916563 2 C s 38 2.914135 4 C s
23 -2.778216 3 C s 55 -2.707971 6 C s
85 -2.704103 8 C s 70 2.093425 7 C s
39 1.654526 4 C px 73 1.659617 7 C pz
86 1.614228 8 C px 11 -1.477164 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547011D+00
MO Center= -4.7D-01, 1.0D-01, 7.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.764424 20 O s 241 2.759255 21 O s
136 2.636335 14 O s 181 2.626083 17 O s
151 1.538456 15 O s 196 1.501704 18 O s
55 -1.284645 6 C s 85 -1.283805 8 C s
211 -1.245703 19 N s 214 -1.247692 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588274D+00
MO Center= 6.8D-01, -8.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.090450 15 O s 196 -3.069671 18 O s
181 -2.962239 17 O s 136 2.926186 14 O s
121 -1.666694 13 N s 166 1.666273 16 N s
122 -1.455660 13 N px 169 -1.236553 16 N pz
58 -0.944444 6 C pz 86 -0.946829 8 C px
Vector 237 Occ=0.000000D+00 E= 3.638574D+00
MO Center= -2.4D-01, -1.0D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.947397 20 O s 241 2.940845 21 O s
181 -2.229395 17 O s 151 -2.213876 15 O s
196 -2.196819 18 O s 136 -2.183893 14 O s
211 -1.975507 19 N s 121 1.921165 13 N s
166 1.929065 16 N s 214 -1.095969 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.719850D+00
MO Center= -4.4D-01, 3.9D-03, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.892773 19 N s 226 -2.430730 20 O s
241 -2.422547 21 O s 121 1.796622 13 N s
166 1.797077 16 N s 58 1.577624 6 C pz
86 -1.414955 8 C px 8 -1.372319 2 C s
38 -1.374132 4 C s 11 1.127881 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.731074D+00
MO Center= 7.2D-01, -4.0D-02, -9.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.457141 14 O s 181 -4.285195 17 O s
151 -4.259748 15 O s 196 4.127176 18 O s
124 -2.614871 13 N pz 167 -2.095309 16 N px
168 1.650674 16 N py 123 -1.607099 13 N py
169 1.285108 16 N pz 182 -1.201452 17 O px
Vector 240 Occ=0.000000D+00 E= 3.749788D+00
MO Center= 6.1D-01, -1.1D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.441854 18 O s 151 -4.280167 15 O s
181 4.195293 17 O s 136 4.060832 14 O s
124 -2.486578 13 N pz 167 2.044445 16 N px
168 -1.702272 16 N py 123 -1.561520 13 N py
169 -1.505693 16 N pz 182 1.187148 17 O px
Vector 241 Occ=0.000000D+00 E= 3.801012D+00
MO Center= 1.3D-01, -4.7D-03, -2.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.163831 20 O s 241 -3.162504 21 O s
121 3.091016 13 N s 166 -3.084962 16 N s
86 -2.410583 8 C px 212 -2.307550 19 N px
56 -1.943116 6 C px 24 1.865358 3 C px
58 -1.715208 6 C pz 8 -1.690519 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847367D+00
MO Center= -8.4D-01, 1.5D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.942706 19 N s 26 -3.045392 3 C pz
121 -1.985989 13 N s 166 -1.995918 16 N s
214 -1.952669 19 N pz 86 1.905379 8 C px
24 1.880262 3 C px 70 1.873669 7 C s
56 -1.671958 6 C px 73 1.632139 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.880488D+00
MO Center= -1.3D+00, 5.3D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.923265 20 O s 241 -6.917973 21 O s
212 -5.087710 19 N px 24 3.879211 3 C px
214 -3.153210 19 N pz 26 2.390890 3 C pz
242 -2.298311 21 O px 229 -2.175594 20 O pz
41 2.132177 4 C pz 9 1.916820 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958467D+00
MO Center= -4.4D-02, 2.1D-02, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.352921 7 C s 4 1.310492 2 C s
34 1.311371 4 C s 51 1.143644 6 C s
81 1.144605 8 C s 19 1.124911 3 C s
77 -0.838120 7 C dyy 74 -0.802484 7 C dxx
79 -0.794613 7 C dzz 15 -0.781844 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007705D+00
MO Center= -2.2D-01, 1.8D-02, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 -1.767397 4 C s 4 1.739813 2 C s
12 -1.149461 2 C dxx 47 1.131220 4 C dzz
81 1.124011 8 C s 42 1.112325 4 C dxx
51 -1.112687 6 C s 45 1.092698 4 C dyy
15 -1.074232 2 C dyy 86 -1.068457 8 C px
Vector 246 Occ=0.000000D+00 E= 4.015972D+00
MO Center= 1.6D-01, 1.2D-02, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.824450 7 C s 19 -1.391981 3 C s
74 -1.140524 7 C dxx 79 -1.142332 7 C dzz
77 -1.099442 7 C dyy 151 -1.034297 15 O s
4 -1.009088 2 C s 196 -1.012309 18 O s
34 -0.959566 4 C s 8 -0.946056 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171267D+00
MO Center= 9.9D-01, 9.2D-03, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.127328 9 C s 96 2.203074 9 C s
109 -1.604721 9 C dzz 107 -1.576291 9 C dyy
104 -1.567243 9 C dxx 73 1.459420 7 C pz
56 -1.302866 6 C px 70 1.297093 7 C s
151 -1.227112 15 O s 196 -1.233237 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252749D+00
MO Center= 7.6D-02, 1.6D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882072 2 C s 38 -1.887135 4 C s
51 1.667726 6 C s 81 -1.667718 8 C s
55 1.333777 6 C s 85 -1.335494 8 C s
94 1.307837 8 C dzz 64 -1.297224 6 C dzz
59 -1.269598 6 C dxx 89 1.257543 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304648D+00
MO Center= -3.3D-02, 2.8D-02, 5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.987845 3 C s 19 1.726363 3 C s
8 -1.714242 2 C s 38 -1.713489 4 C s
70 1.706271 7 C s 66 1.409362 7 C s
27 -1.399002 3 C dxx 32 -1.363382 3 C dzz
26 -1.261752 3 C pz 100 -1.257595 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600057D+00
MO Center= 1.2D-02, 1.8D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.180361 2 C s 23 -3.189034 3 C s
38 3.181697 4 C s 70 3.158804 7 C s
55 -3.107939 6 C s 85 -3.110862 8 C s
39 1.441298 4 C px 26 1.310857 3 C pz
11 -1.256997 2 C pz 86 1.180157 8 C px
center of mass
--------------
x = -0.03189804 y = 0.00371005 z = 0.05423405
moments of inertia (a.u.)
------------------
3464.331891551694 201.988005297660 85.472730312132
201.988005297660 6623.102470692240 -71.005155775585
85.472730312132 -71.005155775585 3359.528256583000
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 0.310137 0.311008 0.311008 -0.311878
1 0 1 0 0.028817 -0.314004 -0.314004 0.656826
1 0 0 1 -0.505634 -0.656994 -0.656994 0.808354
2 2 0 0 -77.542747 -869.201053 -869.201053 1660.859359
2 1 1 0 1.805193 51.650133 51.650133 -101.495073
2 1 0 1 -2.215369 29.667051 29.667051 -61.549471
2 0 2 0 -64.622015 -58.820171 -58.820171 53.018327
2 0 1 1 -1.731273 -18.331276 -18.331276 34.931279
2 0 0 2 -75.558125 -903.858214 -903.858214 1732.158304
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.064082 -0.049828 4.433773 0.000053 -0.000017 -0.000255
2 C 1.077163 -0.025287 2.623752 -0.000049 0.000136 0.000150
3 C -1.549995 0.071278 2.512418 0.000244 -0.000075 -0.000382
4 C -2.822442 0.171823 0.211552 -0.000019 0.000096 0.000278
5 H -4.878784 0.301387 0.138592 0.000234 -0.000024 -0.000161
6 C -1.396040 0.107881 -2.008655 0.000793 -0.000334 0.000689
7 C 1.279507 -0.006039 -2.068242 -0.000624 0.000557 0.000723
8 C 2.423061 -0.085237 0.353739 -0.000945 -0.000269 -0.000162
9 C 2.776930 0.080972 -4.491975 0.000349 -0.000697 -0.001181
10 H 3.117177 -1.848581 -5.200975 -0.000094 0.000076 0.000192
11 H 1.743583 1.108664 -5.968723 -0.000109 0.000172 0.000185
12 H 4.629807 0.964474 -4.192151 -0.000310 0.000139 -0.000023
13 N 5.218861 -0.260283 0.641129 0.000578 0.000179 0.000231
14 O 6.152055 0.784631 2.514248 -0.000037 0.000010 0.000011
15 O 6.396067 -1.485675 -0.969297 0.000215 -0.000145 0.000115
16 N -2.900807 0.150375 -4.388224 -0.000370 0.000161 -0.000688
17 O -4.911748 1.344458 -4.342710 -0.000096 0.000143 0.000044
18 O -2.066545 -1.056741 -6.212459 0.000317 -0.000035 0.000038
19 N -3.024357 0.096118 4.897733 0.000034 -0.000073 -0.000064
20 O -1.812326 0.015302 6.897406 -0.000093 -0.000002 0.000125
21 O -5.354095 0.196137 4.706292 -0.000071 0.000000 0.000136
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.65 |
----------------------------------------
| WALL | 0.03 | 12.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -884.15717625 -1.6D-05 0.00078 0.00020 0.00974 0.03495 1472.7
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.09103 -0.00020
2 Stretch 2 3 1.39242 -0.00022
3 Stretch 2 8 1.39687 -0.00021
4 Stretch 3 4 1.39237 -0.00020
5 Stretch 3 19 1.48397 0.00024
6 Stretch 4 5 1.09101 -0.00023
7 Stretch 4 6 1.39687 -0.00011
8 Stretch 6 7 1.41747 -0.00076
9 Stretch 6 16 1.49003 0.00060
10 Stretch 7 8 1.41796 0.00009
11 Stretch 7 9 1.50833 0.00061
12 Stretch 8 13 1.49015 0.00078
13 Stretch 9 10 1.10262 -0.00015
14 Stretch 9 11 1.09793 0.00001
15 Stretch 9 12 1.09779 -0.00022
16 Stretch 13 14 1.23778 -0.00000
17 Stretch 13 15 1.23887 0.00011
18 Stretch 16 17 1.23784 0.00016
19 Stretch 16 18 1.23888 0.00010
20 Stretch 19 20 1.23812 0.00006
21 Stretch 19 21 1.23813 0.00006
22 Bend 1 2 3 121.03176 0.00011
23 Bend 1 2 8 120.70539 -0.00008
24 Bend 2 3 4 121.41564 -0.00007
25 Bend 2 3 19 119.29198 0.00004
26 Bend 2 8 7 123.98823 -0.00009
27 Bend 2 8 13 114.82592 -0.00032
28 Bend 3 2 8 118.26273 -0.00003
29 Bend 3 4 5 121.04337 0.00009
30 Bend 3 4 6 118.24500 -0.00000
31 Bend 3 19 20 117.02085 0.00006
32 Bend 3 19 21 117.01908 0.00006
33 Bend 4 3 19 119.28889 0.00003
34 Bend 4 6 7 124.01998 0.00019
35 Bend 4 6 16 114.93877 0.00019
36 Bend 5 4 6 120.71149 -0.00009
37 Bend 6 7 8 114.04344 0.00000
38 Bend 6 7 9 122.84476 -0.00050
39 Bend 6 16 17 116.78732 0.00007
40 Bend 6 16 18 117.40540 -0.00021
41 Bend 7 6 16 121.04000 -0.00038
42 Bend 7 8 13 121.18460 0.00041
43 Bend 7 9 10 110.29534 -0.00006
44 Bend 7 9 11 111.02059 -0.00017
45 Bend 7 9 12 111.05892 -0.00001
46 Bend 8 7 9 123.04495 0.00050
47 Bend 8 13 14 116.74736 -0.00012
48 Bend 8 13 15 117.48831 0.00019
49 Bend 10 9 11 107.32738 0.00014
50 Bend 10 9 12 107.32053 0.00011
51 Bend 11 9 12 109.67938 0.00001
52 Bend 14 13 15 125.73708 -0.00007
53 Bend 17 16 18 125.78231 0.00014
54 Bend 20 19 21 125.96007 -0.00012
55 Torsion 1 2 3 4 178.24837 -0.00002
56 Torsion 1 2 3 19 -1.06748 -0.00001
57 Torsion 1 2 8 7 -178.64485 -0.00001
58 Torsion 1 2 8 13 1.75843 -0.00004
59 Torsion 2 3 4 5 -178.23941 0.00003
60 Torsion 2 3 4 6 1.62721 0.00004
61 Torsion 2 3 19 20 -0.35449 -0.00001
62 Torsion 2 3 19 21 179.63535 -0.00000
63 Torsion 2 8 7 6 -0.79939 0.00002
64 Torsion 2 8 7 9 176.30129 0.00004
65 Torsion 2 8 13 14 -32.39606 0.00001
66 Torsion 2 8 13 15 145.81497 -0.00007
67 Torsion 3 2 8 7 1.23333 0.00002
68 Torsion 3 2 8 13 -178.36338 -0.00001
69 Torsion 3 4 6 7 -1.22951 0.00000
70 Torsion 3 4 6 16 178.36606 0.00003
71 Torsion 4 3 2 8 -1.62940 -0.00005
72 Torsion 4 3 19 20 -179.68505 0.00000
73 Torsion 4 3 19 21 0.30479 0.00000
74 Torsion 4 6 7 8 0.79762 -0.00003
75 Torsion 4 6 7 9 -176.30963 -0.00008
76 Torsion 4 6 16 17 32.41910 0.00001
77 Torsion 4 6 16 18 -145.86974 -0.00008
78 Torsion 5 4 3 19 1.07646 0.00002
79 Torsion 5 4 6 7 178.63758 0.00001
80 Torsion 5 4 6 16 -1.76685 0.00004
81 Torsion 6 4 3 19 -179.05692 0.00003
82 Torsion 6 7 8 13 178.77277 0.00005
83 Torsion 6 7 9 10 -91.59503 0.00002
84 Torsion 6 7 9 11 27.24047 0.00005
85 Torsion 6 7 9 12 149.55371 -0.00007
86 Torsion 7 6 16 17 -147.97213 0.00005
87 Torsion 7 6 16 18 33.73903 -0.00005
88 Torsion 7 8 13 14 147.99480 -0.00001
89 Torsion 7 8 13 15 -33.79417 -0.00010
90 Torsion 8 2 3 19 179.05475 -0.00004
91 Torsion 8 7 6 16 -178.77437 -0.00006
92 Torsion 8 7 9 10 91.55678 -0.00002
93 Torsion 8 7 9 11 -149.60773 0.00001
94 Torsion 8 7 9 12 -27.29449 -0.00011
95 Torsion 9 7 6 16 4.11838 -0.00012
96 Torsion 9 7 8 13 -4.12654 0.00007
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1474.4
Time prior to 1st pass: 1474.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1570710355 -1.98D+03 1.37D-04 4.59D-04 1482.8
d= 0,ls=0.0,diis 2 -884.1571869510 -1.16D-04 3.86D-05 2.06D-05 1491.6
d= 0,ls=0.0,diis 3 -884.1571773511 9.60D-06 3.55D-05 1.10D-04 1499.8
d= 0,ls=0.0,diis 4 -884.1571862696 -8.92D-06 1.55D-05 2.99D-05 1508.6
d= 0,ls=0.0,diis 5 -884.1571891527 -2.88D-06 4.82D-06 2.26D-06 1516.9
d= 0,ls=0.0,diis 6 -884.1571894215 -2.69D-07 1.11D-06 1.15D-07 1525.6
Total DFT energy = -884.157189421472
One electron energy = -3375.198951856199
Coulomb energy = 1509.900663610735
Exchange-Corr. energy = -110.755491498356
Nuclear repulsion energy = 1091.896590322347
Numeric. integr. density = 116.000008405036
Total iterative time = 51.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883521D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992259 18 O s 192 0.026894 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883519D+01
MO Center= 3.4D+00, -7.9D-01, -5.2D-01, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992259 15 O s 147 0.026896 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883436D+01
MO Center= -2.6D+00, 7.0D-01, -2.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992494 17 O s 177 0.026918 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883434D+01
MO Center= 3.3D+00, 4.0D-01, 1.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992494 14 O s 132 0.026918 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883127D+01
MO Center= -9.6D-01, 1.4D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992486 20 O s 222 0.026812 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883124D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992487 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425759D+01
MO Center= -1.5D+00, 7.4D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992474 16 N s 162 0.036266 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425758D+01
MO Center= 2.8D+00, -1.4D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992474 13 N s 117 0.036266 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425530D+01
MO Center= -1.6D+00, 5.5D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036294 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001050D+01
MO Center= 1.2D+00, -4.4D-02, 1.6D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.979837 8 C s 50 0.156538 6 C s
81 0.052440 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001048D+01
MO Center= -6.9D-01, 5.3D-02, -1.0D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.979873 6 C s 80 -0.156765 8 C s
51 0.052425 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000532D+01
MO Center= -8.2D-01, 4.0D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000104D+01
MO Center= 6.8D-01, -4.3D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053201 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979104D+00
MO Center= -1.5D+00, 9.1D-02, 1.1D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991436 4 C s 34 0.053707 4 C s
3 -0.043350 2 C s 38 -0.025046 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979099D+00
MO Center= 5.7D-01, -1.3D-02, 1.4D+00, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991436 2 C s 4 0.053717 2 C s
33 0.043367 4 C s 8 -0.025420 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935481D+00
MO Center= 1.5D+00, 4.8D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992551 9 C s 96 0.053801 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152931D+00
MO Center= 3.6D-01, -3.2D-02, -1.3D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.265269 16 N s 117 0.232407 13 N s
166 0.178627 16 N s 177 0.174978 17 O s
192 0.174574 18 O s 121 0.155149 13 N s
132 0.153236 14 O s 147 0.152818 15 O s
196 0.145380 18 O s 181 0.141052 17 O s
Vector 18 Occ=2.000000D+00 E=-1.152826D+00
MO Center= 9.8D-01, -6.3D-02, -8.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.264091 13 N s 162 -0.231059 16 N s
121 0.187912 13 N s 132 0.174838 14 O s
147 0.174649 15 O s 166 -0.165776 16 N s
177 -0.153036 17 O s 192 -0.152936 18 O s
136 0.144541 14 O s 151 0.144841 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149911D+00
MO Center= -1.7D+00, 5.8D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352809 19 N s 211 0.241697 19 N s
222 0.232220 20 O s 237 0.232188 21 O s
226 0.189949 20 O s 241 0.189905 21 O s
206 -0.164246 19 N s 238 0.129913 21 O px
225 -0.109944 20 O pz 221 -0.105833 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917322D-01
MO Center= 4.2D-02, -1.9D-02, -1.5D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.250107 17 O s 192 -0.250775 18 O s
196 -0.240960 18 O s 181 0.239650 17 O s
132 0.190052 14 O s 147 -0.190371 15 O s
136 0.182332 14 O s 151 -0.183223 15 O s
163 -0.177939 16 N px 120 0.165624 13 N pz
Vector 21 Occ=2.000000D+00 E=-9.916071D-01
MO Center= 1.3D+00, -8.5D-02, -7.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.251260 15 O s 132 0.249709 14 O s
151 -0.240222 15 O s 136 0.238526 14 O s
120 0.217752 13 N pz 192 0.190950 18 O s
177 -0.189585 17 O s 196 0.182260 18 O s
181 -0.180871 17 O s 119 0.138999 13 N py
Vector 22 Occ=2.000000D+00 E=-9.890455D-01
MO Center= -1.8D+00, 5.9D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314527 20 O s 241 -0.314535 21 O s
222 0.312669 20 O s 237 -0.312682 21 O s
208 0.277162 19 N px 210 0.171483 19 N pz
221 -0.141329 20 O s 236 0.141335 21 O s
238 -0.128468 21 O px 225 -0.118155 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.676674D-01
MO Center= -3.7D-02, 1.7D-02, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184074 6 C s 81 0.184022 8 C s
19 0.176220 3 C s 66 0.176690 7 C s
4 0.161497 2 C s 34 0.161515 4 C s
55 0.130577 6 C s 85 0.130572 8 C s
23 0.124848 3 C s 50 -0.095545 6 C s
Vector 24 Occ=2.000000D+00 E=-7.921616D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262780 3 C s 66 -0.192688 7 C s
210 -0.163583 19 N pz 23 0.161263 3 C s
18 -0.131748 3 C s 70 -0.118793 7 C s
211 0.114674 19 N s 51 -0.110697 6 C s
81 -0.109845 8 C s 4 0.101580 2 C s
Vector 25 Occ=2.000000D+00 E=-7.873540D-01
MO Center= 2.2D-01, 1.9D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227312 6 C s 81 -0.227785 8 C s
118 0.179482 13 N px 165 0.151384 16 N pz
4 -0.150274 2 C s 34 0.150594 4 C s
55 0.140950 6 C s 85 -0.141264 8 C s
50 -0.113353 6 C s 80 0.113587 8 C s
Vector 26 Occ=2.000000D+00 E=-7.154373D-01
MO Center= 5.4D-01, 3.0D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243186 9 C s 100 0.230170 9 C s
66 0.184625 7 C s 70 0.168817 7 C s
95 -0.129469 9 C s 52 0.119370 6 C px
210 -0.117004 19 N pz 211 0.115952 19 N s
118 0.110767 13 N px 84 -0.107070 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.833566D-01
MO Center= -2.2D-01, 4.8D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186909 19 N s 118 -0.176483 13 N px
210 -0.175742 19 N pz 82 0.171278 8 C px
22 0.164759 3 C pz 121 0.159567 13 N s
166 0.159782 16 N s 54 -0.152954 6 C pz
207 0.151298 19 N s 165 0.148865 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.727844D-01
MO Center= -1.1D-01, -8.0D-05, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235661 2 C s 34 -0.235527 4 C s
8 0.228476 2 C s 38 -0.228341 4 C s
20 0.170212 3 C px 121 -0.166289 13 N s
166 0.166075 16 N s 54 -0.160693 6 C pz
118 0.139080 13 N px 82 -0.134098 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339143D-01
MO Center= 4.9D-01, 3.5D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277879 9 C s 96 0.246937 9 C s
211 -0.190333 19 N s 66 -0.161237 7 C s
69 -0.159351 7 C pz 52 -0.155880 6 C px
8 0.151957 2 C s 38 0.151921 4 C s
70 -0.147668 7 C s 84 0.133427 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602755D-01
MO Center= 4.7D-01, 1.7D-02, -7.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262558 13 N s 166 -0.263170 16 N s
136 -0.239209 14 O s 181 0.239688 17 O s
67 -0.192550 7 C px 151 -0.188989 15 O s
196 0.189653 18 O s 117 0.168742 13 N s
162 -0.169145 16 N s 55 0.163315 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561052D-01
MO Center= -2.1D-01, -5.9D-02, 3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244631 19 N s 151 0.203211 15 O s
196 0.202743 18 O s 226 -0.197565 20 O s
241 -0.197630 21 O s 121 -0.192052 13 N s
166 -0.191324 16 N s 5 0.180214 2 C px
37 -0.169208 4 C pz 19 -0.159366 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285574D-01
MO Center= -7.9D-01, 5.5D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268398 20 O s 241 0.268190 21 O s
211 -0.229611 19 N s 210 -0.187872 19 N pz
238 -0.181094 21 O px 223 0.174714 20 O px
136 0.155102 14 O s 181 0.155079 17 O s
222 0.149339 20 O s 237 0.149246 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211603D-01
MO Center= 2.9D-01, -6.1D-02, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182256 13 N py 164 -0.181378 16 N py
20 0.162005 3 C px 37 -0.160712 4 C pz
84 -0.158821 8 C pz 120 -0.157708 13 N pz
52 -0.148445 6 C px 5 -0.141941 2 C px
149 0.141432 15 O py 165 0.142138 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.083126D-01
MO Center= 2.6D-01, -2.0D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245155 13 N py 164 0.231603 16 N py
163 0.183485 16 N px 134 0.157470 14 O py
209 0.157261 19 N py 179 0.156385 17 O py
150 -0.152206 15 O pz 120 -0.145320 13 N pz
193 0.128978 18 O px 123 0.126498 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024141D-01
MO Center= -1.4D+00, 6.3D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464799 19 N py 213 0.240083 19 N py
239 0.235019 21 O py 224 0.232473 20 O py
21 0.127014 3 C py 243 0.120442 21 O py
228 0.119215 20 O py 163 -0.076917 16 N px
119 -0.063258 13 N py 181 -0.062173 17 O s
Vector 36 Occ=2.000000D+00 E=-4.987592D-01
MO Center= 2.0D-01, 7.1D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238556 13 N px 165 0.197140 16 N pz
82 -0.182394 8 C px 7 -0.173990 2 C pz
54 -0.169200 6 C pz 136 -0.145479 14 O s
181 0.145281 17 O s 163 0.140715 16 N px
35 -0.133727 4 C px 150 0.130151 15 O pz
Vector 37 Occ=2.000000D+00 E=-4.931619D-01
MO Center= 4.5D-03, 8.2D-02, -1.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191587 14 O s 181 -0.192177 17 O s
164 0.190887 16 N py 119 0.178484 13 N py
135 -0.172821 14 O pz 118 0.165489 13 N px
178 0.164276 17 O px 5 0.160596 2 C px
23 -0.161312 3 C s 165 -0.140713 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.894644D-01
MO Center= 4.7D-01, -6.4D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268224 13 N py 164 -0.266790 16 N py
151 0.199800 15 O s 196 -0.199936 18 O s
178 -0.176512 17 O px 136 -0.174747 14 O s
181 0.174095 17 O s 195 0.173449 18 O pz
150 -0.155069 15 O pz 135 -0.149800 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793943D-01
MO Center= 2.1D-01, -9.5D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200957 15 O s 196 0.200836 18 O s
120 0.190181 13 N pz 8 -0.163488 2 C s
38 -0.163578 4 C s 35 0.158137 4 C px
7 -0.150544 2 C pz 136 -0.148222 14 O s
181 -0.148476 17 O s 195 -0.148548 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733669D-01
MO Center= -1.0D+00, 3.3D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275069 20 O s 238 -0.274515 21 O px
241 0.275348 21 O s 208 0.260768 19 N px
225 -0.256866 20 O pz 210 0.161112 19 N pz
120 0.154377 13 N pz 222 -0.138831 20 O s
237 0.138995 21 O s 163 0.137125 16 N px
Vector 41 Occ=2.000000D+00 E=-4.642620D-01
MO Center= 3.3D-01, -1.7D-03, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.187099 7 C s 99 0.166945 9 C pz
120 0.155249 13 N pz 210 0.150815 19 N pz
7 0.148434 2 C pz 151 0.146566 15 O s
196 0.146763 18 O s 136 -0.135913 14 O s
181 -0.136074 17 O s 66 0.130549 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543757D-01
MO Center= -4.1D-02, 5.0D-02, 7.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.190942 13 N pz 84 -0.174173 8 C pz
163 0.168691 16 N px 238 0.165648 21 O px
37 -0.163286 4 C pz 67 0.159565 7 C px
41 -0.149023 4 C pz 208 -0.149007 19 N px
52 -0.148103 6 C px 225 0.146192 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161928D-01
MO Center= 9.0D-01, -8.7D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.321909 9 C py 68 0.246658 7 C py
110 -0.181772 10 H s 102 0.160060 9 C py
53 0.144290 6 C py 83 0.143111 8 C py
72 0.126435 7 C py 111 -0.123079 10 H s
6 0.099549 2 C py 36 0.097794 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034321D-01
MO Center= -1.4D-01, 7.9D-02, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255552 4 C px 5 0.246512 2 C px
20 -0.237129 3 C px 97 0.170194 9 C px
1 0.166373 1 H s 48 -0.166349 5 H s
7 0.163118 2 C pz 37 0.147530 4 C pz
22 -0.146698 3 C pz 9 0.145965 2 C px
Vector 45 Occ=2.000000D+00 E=-3.876866D-01
MO Center= 6.2D-01, 5.6D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313653 7 C pz 99 -0.288034 9 C pz
84 -0.199778 8 C pz 67 -0.193900 7 C px
7 0.192153 2 C pz 97 0.180821 9 C px
52 0.179293 6 C px 103 -0.158749 9 C pz
35 -0.147759 4 C px 37 0.133740 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760581D-01
MO Center= 2.9D-01, -7.3D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271273 9 C py 21 -0.228679 3 C py
6 -0.210496 2 C py 36 -0.210599 4 C py
110 -0.175170 10 H s 83 -0.151006 8 C py
53 -0.150128 6 C py 102 0.138780 9 C py
25 -0.129679 3 C py 111 -0.128316 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748133D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308930 9 C px 114 0.197971 12 H s
112 -0.196975 11 H s 99 0.190931 9 C pz
115 0.160194 12 H s 113 -0.159270 11 H s
84 0.151810 8 C pz 101 0.150013 9 C px
35 -0.147259 4 C px 67 -0.136125 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067332D-01
MO Center= -1.5D-01, 3.5D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267633 8 C py 53 -0.265920 6 C py
6 0.247071 2 C py 36 -0.244575 4 C py
10 0.168577 2 C py 40 -0.167963 4 C py
87 0.164549 8 C py 57 -0.163266 6 C py
224 0.153419 20 O py 239 -0.153202 21 O py
Vector 49 Occ=2.000000D+00 E=-3.008185D-01
MO Center= 7.2D-01, -7.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.278690 15 O py 134 0.271373 14 O py
179 0.269305 17 O py 194 -0.270123 18 O py
153 -0.196069 15 O py 150 0.191354 15 O pz
193 -0.190587 18 O px 198 -0.190581 18 O py
138 0.187470 14 O py 183 0.185730 17 O py
Vector 50 Occ=2.000000D+00 E=-2.971427D-01
MO Center= 7.3D-01, -4.4D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280081 15 O py 194 0.277319 18 O py
134 0.269925 14 O py 179 -0.263181 17 O py
153 -0.194217 15 O py 135 -0.191803 14 O pz
198 0.192710 18 O py 138 0.188948 14 O py
183 -0.183965 17 O py 178 -0.167520 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951498D-01
MO Center= -1.6D+00, 5.4D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449064 20 O py 239 -0.449000 21 O py
228 0.312317 20 O py 243 -0.312306 21 O py
83 -0.097256 8 C py 53 0.096740 6 C py
6 -0.075266 2 C py 57 0.075128 6 C py
87 -0.075386 8 C py 36 0.074269 4 C py
Vector 52 Occ=2.000000D+00 E=-2.921304D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.240053 3 C py 68 -0.212402 7 C py
148 -0.194300 15 O px 193 0.160619 18 O px
25 0.148853 3 C py 53 -0.145069 6 C py
72 -0.145051 7 C py 240 -0.144621 21 O pz
83 -0.140134 8 C py 23 -0.136585 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893066D-01
MO Center= -6.4D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.259934 14 O px 180 -0.259536 17 O pz
21 0.219332 3 C py 137 0.176824 14 O px
184 -0.175413 17 O pz 68 -0.166582 7 C py
148 0.160570 15 O px 195 -0.155673 18 O pz
240 0.156120 21 O pz 25 0.152341 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790076D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328083 21 O pz 225 0.287124 20 O pz
23 0.260404 3 C s 244 0.225408 21 O pz
223 -0.224037 20 O px 133 -0.204102 14 O px
229 0.201451 20 O pz 180 0.193032 17 O pz
22 0.169583 3 C pz 238 -0.157185 21 O px
Vector 55 Occ=2.000000D+00 E=-2.772437D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305461 15 O px 133 0.274043 14 O px
180 0.234304 17 O pz 193 0.228822 18 O px
195 0.227155 18 O pz 152 0.217640 15 O px
137 0.193656 14 O px 82 0.167252 8 C px
199 0.166326 18 O pz 184 0.163907 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639492D-01
MO Center= 6.7D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293711 18 O px 148 0.284940 15 O px
180 0.244900 17 O pz 197 -0.201678 18 O px
133 -0.198424 14 O px 150 0.194992 15 O pz
152 0.191921 15 O px 184 0.163738 17 O pz
195 -0.162876 18 O pz 68 -0.142652 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635365D-01
MO Center= -1.7D+00, 6.1D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469778 21 O pz 223 0.450228 20 O px
244 0.315969 21 O pz 227 0.307912 20 O px
225 -0.149682 20 O pz 8 -0.127826 2 C s
38 0.127466 4 C s 88 0.120175 8 C pz
41 -0.103436 4 C pz 9 -0.095198 2 C px
Vector 58 Occ=2.000000D+00 E=-2.583057D-01
MO Center= 5.5D-01, 3.0D-02, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.300351 17 O pz 133 0.272732 14 O px
193 -0.256121 18 O px 148 -0.214276 15 O px
184 0.203153 17 O pz 150 -0.189196 15 O pz
137 0.183045 14 O px 134 -0.172879 14 O py
197 -0.173035 18 O px 179 0.156957 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507754D-01
MO Center= -5.1D-01, 2.1D-02, 8.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.303551 7 C py 209 0.304648 19 N py
72 0.281149 7 C py 224 -0.266486 20 O py
239 -0.266640 21 O py 228 -0.222048 20 O py
243 -0.222152 21 O py 213 0.213861 19 N py
25 0.182560 3 C py 10 -0.162205 2 C py
Vector 60 Occ=0.000000D+00 E=-1.481806D-01
MO Center= 3.2D-01, -3.3D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.250979 4 C py 6 0.248848 2 C py
10 0.249889 2 C py 36 -0.248869 4 C py
119 -0.232307 13 N py 164 0.227436 16 N py
149 0.201459 15 O py 194 -0.199793 18 O py
134 0.189953 14 O py 179 -0.184952 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357645D-01
MO Center= -4.9D-02, -1.2D-02, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273223 19 N py 119 0.255066 13 N py
164 0.249988 16 N py 224 -0.214091 20 O py
239 -0.213835 21 O py 123 0.210164 13 N py
168 0.207906 16 N py 213 0.203846 19 N py
70 -0.196138 7 C s 149 -0.195925 15 O py
Vector 62 Occ=0.000000D+00 E=-7.387998D-02
MO Center= 2.2D-01, 1.0D-02, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352201 6 C py 87 -0.350979 8 C py
53 0.323423 6 C py 83 -0.323626 8 C py
10 0.296396 2 C py 40 -0.293922 4 C py
6 0.237292 2 C py 36 -0.236358 4 C py
119 0.231525 13 N py 164 -0.225413 16 N py
Vector 63 Occ=0.000000D+00 E=-6.517031D-02
MO Center= -3.7D-01, 5.4D-04, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371662 3 C py 209 -0.355502 19 N py
21 0.343048 3 C py 72 0.336558 7 C py
68 0.304560 7 C py 213 -0.285885 19 N py
57 -0.218931 6 C py 87 -0.216436 8 C py
53 -0.207764 6 C py 83 -0.205576 8 C py
Vector 64 Occ=0.000000D+00 E= 8.996448D-03
MO Center= -7.9D-02, 3.3D-02, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.775273 13 N s 166 0.775200 16 N s
211 0.672211 19 N s 55 -0.590169 6 C s
85 -0.590240 8 C s 2 0.525038 1 H s
49 0.525052 5 H s 100 0.484237 9 C s
23 -0.423085 3 C s 86 -0.334339 8 C px
Vector 65 Occ=0.000000D+00 E= 4.915804D-02
MO Center= -3.1D-02, -5.8D-02, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.502715 10 H s 25 -0.486960 3 C py
10 0.446983 2 C py 40 0.443491 4 C py
87 -0.373074 8 C py 57 -0.367179 6 C py
21 -0.347399 3 C py 6 0.294114 2 C py
36 0.293556 4 C py 72 0.294235 7 C py
Vector 66 Occ=0.000000D+00 E= 6.337693D-02
MO Center= 2.3D-01, 6.7D-02, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.818530 13 N s 166 -0.812194 16 N s
49 -0.733485 5 H s 2 0.722629 1 H s
113 -0.555509 11 H s 115 0.544174 12 H s
39 -0.384332 4 C px 9 -0.379276 2 C px
101 -0.369728 9 C px 86 -0.343545 8 C px
Vector 67 Occ=0.000000D+00 E= 6.487189D-02
MO Center= -1.6D-02, 8.0D-02, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.140746 9 C s 211 -0.895202 19 N s
2 -0.547906 1 H s 58 0.547090 6 C pz
49 -0.532829 5 H s 115 -0.495640 12 H s
11 0.489566 2 C pz 113 -0.483385 11 H s
86 -0.470380 8 C px 39 -0.402768 4 C px
Vector 68 Occ=0.000000D+00 E= 8.469251D-02
MO Center= 1.3D+00, -1.7D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.866345 9 C s 111 -1.249983 10 H s
113 -0.814875 11 H s 115 -0.814340 12 H s
121 -0.585554 13 N s 166 -0.584553 16 N s
70 -0.486046 7 C s 103 -0.462952 9 C pz
211 0.380519 19 N s 101 0.272548 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065978D-01
MO Center= 1.2D+00, 3.3D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.197092 11 H s 115 -1.197843 12 H s
101 0.895330 9 C px 55 0.774971 6 C s
85 -0.775176 8 C s 103 0.552298 9 C pz
121 0.539434 13 N s 166 -0.540125 16 N s
11 -0.317282 2 C pz 97 0.287956 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162648D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.300612 1 H s 49 1.301147 5 H s
39 1.067365 4 C px 26 1.040581 3 C pz
211 -0.992734 19 N s 11 -0.898778 2 C pz
73 0.763001 7 C pz 86 0.699538 8 C px
24 -0.643032 3 C px 100 0.624455 9 C s
Vector 71 Occ=0.000000D+00 E= 1.290766D-01
MO Center= 1.3D+00, -2.2D-01, -2.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.311199 10 H s 102 1.173015 9 C py
113 -0.887917 11 H s 115 -0.887135 12 H s
70 0.740038 7 C s 98 0.414273 9 C py
72 -0.375090 7 C py 23 0.352475 3 C s
38 -0.279271 4 C s 151 0.280404 15 O s
Vector 72 Occ=0.000000D+00 E= 1.350812D-01
MO Center= -3.6D-01, 6.1D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.207370 1 H s 49 -1.207129 5 H s
8 -1.100941 2 C s 38 1.101402 4 C s
55 -0.772144 6 C s 85 0.773448 8 C s
121 -0.770761 13 N s 166 0.769736 16 N s
39 -0.581573 4 C px 9 -0.434474 2 C px
Vector 73 Occ=0.000000D+00 E= 1.516702D-01
MO Center= 5.6D-01, 4.6D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.883973 7 C s 23 1.493343 3 C s
103 -0.954852 9 C pz 100 -0.864642 9 C s
55 -0.783972 6 C s 85 -0.782551 8 C s
41 -0.611046 4 C pz 111 -0.594471 10 H s
101 0.572543 9 C px 9 0.556958 2 C px
Vector 74 Occ=0.000000D+00 E= 1.803053D-01
MO Center= 3.2D-01, 2.0D-02, -5.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.834669 13 N s 166 -0.836785 16 N s
122 0.722561 13 N px 136 -0.681112 14 O s
181 0.682515 17 O s 24 0.659194 3 C px
169 0.543372 16 N pz 8 -0.534992 2 C s
38 0.533054 4 C s 167 0.521808 16 N px
Vector 75 Occ=0.000000D+00 E= 1.837817D-01
MO Center= -1.5D+00, 6.4D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.164737 19 N s 214 0.984718 19 N pz
70 0.911095 7 C s 226 -0.851106 20 O s
241 -0.851000 21 O s 26 0.779653 3 C pz
242 -0.613264 21 O px 212 -0.608140 19 N px
227 0.532979 20 O px 9 -0.503442 2 C px
Vector 76 Occ=0.000000D+00 E= 1.927437D-01
MO Center= 8.0D-01, -1.9D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.118524 9 C s 122 0.735644 13 N px
8 0.725530 2 C s 38 0.726878 4 C s
121 0.705348 13 N s 166 0.702002 16 N s
58 -0.656259 6 C pz 169 -0.652694 16 N pz
151 -0.614955 15 O s 196 -0.613012 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026090D-01
MO Center= -1.9D-01, 8.8D-02, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.151851 2 C pz 55 -1.113424 6 C s
58 -1.113892 6 C pz 85 1.111805 8 C s
86 -1.062125 8 C px 39 0.937310 4 C px
8 -0.696764 2 C s 38 0.696953 4 C s
41 -0.697152 4 C pz 2 -0.677974 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107668D-01
MO Center= 3.5D-01, 1.7D-02, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.840115 7 C pz 100 1.686806 9 C s
23 1.614135 3 C s 103 1.256801 9 C pz
71 -1.134997 7 C px 55 -1.015001 6 C s
85 -1.016742 8 C s 86 0.943608 8 C px
9 0.905048 2 C px 58 -0.903108 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.399842D-01
MO Center= 2.0D-01, 2.2D-02, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.166277 6 C s 85 -2.164931 8 C s
71 1.230777 7 C px 41 0.848158 4 C pz
24 0.800768 3 C px 73 0.763460 7 C pz
9 0.650110 2 C px 101 -0.635521 9 C px
11 -0.593436 2 C pz 113 -0.554772 11 H s
Vector 80 Occ=0.000000D+00 E= 2.521169D-01
MO Center= 2.8D-03, 6.6D-03, -3.7D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.879840 3 C s 55 -1.061387 6 C s
85 -1.064674 8 C s 41 -0.989720 4 C pz
9 0.838428 2 C px 70 -0.749585 7 C s
88 -0.701081 8 C pz 56 0.684257 6 C px
167 0.607889 16 N px 136 0.593838 14 O s
Vector 81 Occ=0.000000D+00 E= 2.639120D-01
MO Center= -5.9D-02, -8.5D-03, 9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832845 13 N pz 212 -0.811849 19 N px
167 0.704257 16 N px 136 -0.682794 14 O s
181 0.683487 17 O s 151 0.645430 15 O s
196 -0.646126 18 O s 226 0.634612 20 O s
241 -0.634724 21 O s 168 -0.579984 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553618D-01
MO Center= 3.8D-01, 5.3D-02, -4.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.620567 2 C s 38 3.308365 4 C s
73 2.927750 7 C pz 23 -2.884031 3 C s
85 -2.833956 8 C s 55 -2.760557 6 C s
58 -2.748386 6 C pz 86 2.617957 8 C px
39 2.563754 4 C px 24 -2.212953 3 C px
Vector 83 Occ=0.000000D+00 E= 3.555196D-01
MO Center= -2.2D-01, 8.8D-02, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.312702 4 C pz 71 -3.096523 7 C px
88 -2.946291 8 C pz 56 -2.813136 6 C px
9 2.772393 2 C px 24 2.681695 3 C px
26 2.450294 3 C pz 11 -1.853056 2 C pz
38 1.487187 4 C s 212 -1.134283 19 N px
Vector 84 Occ=0.000000D+00 E= 3.665823D-01
MO Center= 3.3D-01, -2.6D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.446049 7 C s 56 -2.213822 6 C px
73 1.935877 7 C pz 88 1.821554 8 C pz
23 -1.501469 3 C s 86 1.339372 8 C px
71 -1.200426 7 C px 169 -0.934361 16 N pz
9 -0.909594 2 C px 124 -0.891358 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.719457D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496574 2 C s 38 -2.495078 4 C s
88 -1.423322 8 C pz 24 -1.352315 3 C px
58 1.348996 6 C pz 71 -1.331173 7 C px
212 1.057733 19 N px 56 -0.922490 6 C px
26 -0.834412 3 C pz 39 -0.831616 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150984D-01
MO Center= 9.9D-03, -1.7D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411369 7 C py 6 0.408620 2 C py
36 0.408556 4 C py 53 0.392315 6 C py
83 0.392895 8 C py 21 0.359635 3 C py
70 0.342500 7 C s 40 -0.306256 4 C py
87 -0.305314 8 C py 10 -0.300983 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258898D-01
MO Center= 3.8D-02, 2.2D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.027634 7 C s 73 0.572728 7 C pz
55 0.532025 6 C s 85 0.532175 8 C s
122 0.525755 13 N px 86 0.506224 8 C px
23 0.496340 3 C s 169 -0.496846 16 N pz
51 -0.490994 6 C s 81 -0.490916 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331660D-01
MO Center= 6.5D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.288589 8 C px 58 -1.229713 6 C pz
85 -1.229591 8 C s 55 1.219561 6 C s
122 -1.066137 13 N px 169 -0.898446 16 N pz
167 -0.581444 16 N px 101 -0.441909 9 C px
56 -0.424262 6 C px 71 0.410589 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365177D-01
MO Center= -8.1D-01, -1.2D-03, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.785373 3 C pz 214 1.257350 19 N pz
24 -1.105005 3 C px 23 0.893945 3 C s
8 0.860703 2 C s 38 0.855917 4 C s
212 -0.777175 19 N px 55 -0.676826 6 C s
85 -0.663540 8 C s 39 0.624814 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602136D-01
MO Center= 4.8D-01, 1.5D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849259 9 C py 98 -0.419074 9 C py
21 0.387972 3 C py 68 -0.348513 7 C py
10 -0.316167 2 C py 110 0.311506 10 H s
36 0.304037 4 C py 40 -0.303475 4 C py
6 0.301187 2 C py 25 -0.289926 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738633D-01
MO Center= 3.6D-01, -6.7D-02, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.104453 2 C s 38 1.103737 4 C s
11 -0.986783 2 C pz 55 -0.960797 6 C s
85 -0.959640 8 C s 39 0.839279 4 C px
70 0.819454 7 C s 86 0.810147 8 C px
26 0.759838 3 C pz 58 -0.690399 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856642D-01
MO Center= -1.2D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589162 2 C py 40 -0.590065 4 C py
6 -0.530440 2 C py 36 0.528082 4 C py
53 0.376871 6 C py 83 -0.374792 8 C py
168 -0.353090 16 N py 123 0.339819 13 N py
88 -0.331647 8 C pz 58 0.298328 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.064773D-01
MO Center= 1.7D-01, -9.7D-03, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.505682 6 C px 88 1.323908 8 C pz
9 -1.010653 2 C px 41 -0.940248 4 C pz
71 0.922988 7 C px 101 -0.833973 9 C px
24 -0.752458 3 C px 86 0.750043 8 C px
8 0.669317 2 C s 38 -0.670712 4 C s
Vector 94 Occ=0.000000D+00 E= 5.313693D-01
MO Center= -7.4D-02, -5.7D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.003051 3 C s 55 0.767611 6 C s
85 0.766505 8 C s 70 -0.721317 7 C s
8 -0.534625 2 C s 38 -0.535649 4 C s
82 -0.496975 8 C px 54 0.454198 6 C pz
22 -0.442148 3 C pz 102 -0.367412 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358573D-01
MO Center= -3.4D-01, 1.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.485469 7 C px 88 1.181415 8 C pz
56 1.096052 6 C px 73 0.919023 7 C pz
24 -0.910337 3 C px 101 -0.753356 9 C px
9 -0.588573 2 C px 41 -0.572543 4 C pz
26 -0.563670 3 C pz 103 -0.465857 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.386574D-01
MO Center= -1.5D-01, 1.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.717695 9 C py 25 0.535693 3 C py
57 -0.484768 6 C py 87 -0.480172 8 C py
21 -0.476151 3 C py 23 0.434232 3 C s
213 0.410222 19 N py 209 -0.393116 19 N py
70 -0.356727 7 C s 83 0.355682 8 C py
Vector 97 Occ=0.000000D+00 E= 5.563381D-01
MO Center= 7.3D-02, -7.3D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.672140 2 C py 40 -0.660165 4 C py
55 -0.644876 6 C s 85 0.645095 8 C s
87 -0.628253 8 C py 57 0.615651 6 C py
71 -0.419301 7 C px 36 0.399783 4 C py
24 -0.392431 3 C px 53 -0.392895 6 C py
Vector 98 Occ=0.000000D+00 E= 5.716966D-01
MO Center= 2.0D-01, 5.6D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926521 3 C py 168 -0.923273 16 N py
123 -0.889232 13 N py 10 -0.727291 2 C py
40 -0.719633 4 C py 124 -0.673042 13 N pz
70 0.662269 7 C s 72 0.598146 7 C py
167 0.579324 16 N px 151 -0.552158 15 O s
Vector 99 Occ=0.000000D+00 E= 6.060664D-01
MO Center= 8.3D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.599709 7 C px 56 1.665283 6 C px
101 -1.667828 9 C px 73 1.607996 7 C pz
88 1.574442 8 C pz 55 1.194333 6 C s
85 -1.191991 8 C s 103 -1.030016 9 C pz
9 -0.900220 2 C px 24 -0.878849 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085327D-01
MO Center= 1.5D-01, 4.4D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.604427 3 C s 41 -1.239607 4 C pz
70 -1.221747 7 C s 9 1.145320 2 C px
56 1.066696 6 C px 169 0.933510 16 N pz
122 -0.926165 13 N px 88 -0.893365 8 C pz
55 -0.702746 6 C s 85 -0.699375 8 C s
Vector 101 Occ=0.000000D+00 E= 6.275783D-01
MO Center= 5.1D-01, 6.1D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.000116 13 N px 24 0.939951 3 C px
71 0.844990 7 C px 58 -0.823073 6 C pz
167 -0.812725 16 N px 9 0.771611 2 C px
86 -0.733510 8 C px 169 -0.697890 16 N pz
41 0.655482 4 C pz 85 -0.631170 8 C s
Vector 102 Occ=0.000000D+00 E= 6.305582D-01
MO Center= -1.6D-01, 1.3D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.289426 7 C s 88 1.007003 8 C pz
56 -0.984922 6 C px 102 0.795630 9 C py
55 0.727086 6 C s 85 0.725628 8 C s
168 -0.725082 16 N py 11 0.713529 2 C pz
41 0.716955 4 C pz 123 -0.706793 13 N py
Vector 103 Occ=0.000000D+00 E= 6.337381D-01
MO Center= -5.2D-01, -8.1D-02, 8.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.789817 19 N s 214 0.783529 19 N pz
103 -0.702875 9 C pz 73 -0.639018 7 C pz
70 0.610184 7 C s 11 -0.567352 2 C pz
39 0.546330 4 C px 212 -0.492126 19 N px
101 0.447912 9 C px 19 0.399121 3 C s
Vector 104 Occ=0.000000D+00 E= 6.525456D-01
MO Center= 7.3D-01, -4.1D-02, -1.2D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.576445 7 C pz 103 1.238954 9 C pz
71 -0.980793 7 C px 101 -0.767855 9 C px
56 -0.754652 6 C px 88 0.747203 8 C pz
55 -0.711680 6 C s 85 -0.710839 8 C s
211 0.546442 19 N s 66 0.524485 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862186D-01
MO Center= -3.7D-01, -5.1D-02, 5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.806752 2 C s 38 -1.802955 4 C s
24 -1.792876 3 C px 212 1.660524 19 N px
39 -1.334704 4 C px 58 1.329639 6 C pz
124 1.276678 13 N pz 26 -1.107247 3 C pz
88 -1.104679 8 C pz 168 -1.076828 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915485D-01
MO Center= -2.1D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.701227 7 C s 88 2.513363 8 C pz
56 -2.428160 6 C px 124 -1.644434 13 N pz
8 -1.610161 2 C s 38 -1.610441 4 C s
211 1.419209 19 N s 167 1.329504 16 N px
11 1.309711 2 C pz 41 1.248196 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996624D-01
MO Center= -4.6D-01, 5.5D-02, 7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.091642 3 C px 212 -1.675845 19 N px
26 1.295900 3 C pz 9 1.120606 2 C px
214 -1.036639 19 N pz 41 0.960913 4 C pz
8 -0.951624 2 C s 38 0.954935 4 C s
168 -0.935294 16 N py 123 0.920624 13 N py
Vector 108 Occ=0.000000D+00 E= 7.042548D-01
MO Center= -2.1D-01, -5.5D-02, 3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.373301 3 C py 72 -1.293983 7 C py
23 -1.243898 3 C s 40 -0.904445 4 C py
57 0.907630 6 C py 10 -0.871697 2 C py
87 0.862468 8 C py 70 0.757344 7 C s
41 0.721829 4 C pz 102 0.697008 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141703D-01
MO Center= -5.3D-02, -9.9D-02, 8.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.869858 7 C py 87 0.850933 8 C py
57 0.832584 6 C py 102 0.760429 9 C py
213 0.729868 19 N py 25 -0.613399 3 C py
111 0.604211 10 H s 85 0.599949 8 C s
55 0.596889 6 C s 123 -0.516086 13 N py
Vector 110 Occ=0.000000D+00 E= 7.183739D-01
MO Center= 1.9D-01, 1.4D-01, -2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.652566 8 C pz 24 1.556330 3 C px
56 -1.497164 6 C px 41 1.160083 4 C pz
11 -1.039347 2 C pz 26 1.005044 3 C pz
124 0.967556 13 N pz 85 -0.937648 8 C s
55 0.872649 6 C s 212 -0.797947 19 N px
Vector 111 Occ=0.000000D+00 E= 7.191851D-01
MO Center= -7.5D-01, 4.0D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.601418 3 C s 39 -2.754971 4 C px
11 2.109491 2 C pz 86 -2.001558 8 C px
70 -1.887566 7 C s 9 1.866166 2 C px
73 -1.862772 7 C pz 55 1.706602 6 C s
85 1.664726 8 C s 58 1.594088 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.335629D-01
MO Center= 4.8D-01, -4.5D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.209609 6 C s 85 -2.215598 8 C s
71 1.759937 7 C px 8 -1.569257 2 C s
38 1.572628 4 C s 88 1.385985 8 C pz
24 1.127046 3 C px 73 1.091821 7 C pz
124 -1.093404 13 N pz 56 1.036566 6 C px
Vector 113 Occ=0.000000D+00 E= 7.578948D-01
MO Center= 8.8D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 1.539062 8 C s 55 1.513601 6 C s
11 1.245820 2 C pz 39 -1.104514 4 C px
26 -1.072279 3 C pz 211 0.915007 19 N s
70 -0.886502 7 C s 102 -0.839632 9 C py
124 0.810582 13 N pz 111 -0.778409 10 H s
Vector 114 Occ=0.000000D+00 E= 7.599636D-01
MO Center= -4.9D-01, 1.1D-01, 8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.721398 2 C px 55 1.710738 6 C s
85 -1.685692 8 C s 212 1.309448 19 N px
41 1.291641 4 C pz 166 -1.276152 16 N s
121 1.268025 13 N s 39 1.250337 4 C px
2 -1.163993 1 H s 86 -1.160260 8 C px
Vector 115 Occ=0.000000D+00 E= 7.861186D-01
MO Center= 6.1D-02, 1.4D-01, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.243435 2 C pz 55 2.199758 6 C s
85 2.198501 8 C s 39 -2.158182 4 C px
26 -1.795224 3 C pz 211 1.428581 19 N s
2 -1.261001 1 H s 49 -1.260862 5 H s
86 -1.232544 8 C px 58 1.195906 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.989366D-01
MO Center= 6.2D-01, -3.9D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.789381 3 C px 55 0.681959 6 C s
85 -0.682025 8 C s 121 -0.664206 13 N s
166 0.664818 16 N s 11 -0.576008 2 C pz
183 0.554565 17 O py 153 0.549607 15 O py
198 -0.546702 18 O py 138 -0.523239 14 O py
Vector 117 Occ=0.000000D+00 E= 8.116817D-01
MO Center= 3.1D-01, -9.9D-02, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.774731 3 C s 39 -1.648187 4 C px
86 -1.632743 8 C px 73 -1.578375 7 C pz
11 1.294536 2 C pz 58 1.254471 6 C pz
56 1.223798 6 C px 70 -1.202554 7 C s
26 -1.145291 3 C pz 9 1.074961 2 C px
Vector 118 Occ=0.000000D+00 E= 8.234616D-01
MO Center= 9.2D-02, 2.5D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.894730 3 C s 70 -1.833236 7 C s
56 1.230189 6 C px 88 -1.210816 8 C pz
9 1.013552 2 C px 41 -0.936871 4 C pz
111 0.892763 10 H s 73 -0.683296 7 C pz
211 0.601305 19 N s 242 -0.554476 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436720D-01
MO Center= 6.0D-01, 1.2D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.135377 3 C px 55 1.913287 6 C s
85 -1.915212 8 C s 41 1.743523 4 C pz
9 1.646869 2 C px 26 1.321931 3 C pz
8 -1.293659 2 C s 38 1.296879 4 C s
124 -1.015068 13 N pz 167 -0.942160 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573476D-01
MO Center= 1.9D-01, -7.9D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.660498 7 C s 100 -1.553890 9 C s
23 -1.218423 3 C s 88 0.932826 8 C pz
8 -0.855132 2 C s 38 -0.851677 4 C s
58 0.819534 6 C pz 41 0.645491 4 C pz
56 -0.646870 6 C px 66 -0.623574 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641786D-01
MO Center= -1.3D+00, 6.2D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.708242 20 O py 243 -0.707015 21 O py
224 -0.579400 20 O py 239 0.578741 21 O py
55 0.340809 6 C s 85 -0.340502 8 C s
123 0.335614 13 N py 168 -0.327650 16 N py
88 -0.306651 8 C pz 56 -0.281303 6 C px
Vector 122 Occ=0.000000D+00 E= 8.777957D-01
MO Center= 3.0D-01, 6.1D-02, -4.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.386954 4 C s 8 1.372518 2 C s
56 -0.876399 6 C px 88 -0.806225 8 C pz
71 -0.671453 7 C px 4 -0.643183 2 C s
34 0.639787 4 C s 121 -0.552168 13 N s
166 0.552402 16 N s 11 -0.524359 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.784816D-01
MO Center= 5.0D-01, -1.4D-01, -8.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.182526 7 C s 100 -1.107771 9 C s
124 -1.081411 13 N pz 23 1.058715 3 C s
168 -0.925026 16 N py 181 0.911266 17 O s
136 0.903452 14 O s 167 0.898127 16 N px
123 -0.876886 13 N py 88 0.854738 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.906966D-01
MO Center= 2.2D-01, -9.7D-03, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.220852 8 C pz 56 1.771424 6 C px
71 1.690020 7 C px 58 -1.359981 6 C pz
8 -1.174632 2 C s 38 1.177972 4 C s
11 1.089220 2 C pz 73 1.047205 7 C pz
168 0.993000 16 N py 124 -0.984572 13 N pz
Vector 125 Occ=0.000000D+00 E= 8.920936D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.225036 3 C s 100 1.120833 9 C s
9 0.922627 2 C px 70 0.881292 7 C s
41 -0.841564 4 C pz 115 -0.820950 12 H s
113 -0.806967 11 H s 136 0.643662 14 O s
181 0.615279 17 O s 103 -0.611086 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118504D-01
MO Center= -8.0D-01, 1.9D-01, 1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.640152 19 N s 23 1.350833 3 C s
41 -0.929069 4 C pz 85 -0.933505 8 C s
55 -0.908994 6 C s 241 -0.823939 21 O s
226 -0.814536 20 O s 9 0.743088 2 C px
73 0.704010 7 C pz 227 0.600556 20 O px
Vector 127 Occ=0.000000D+00 E= 9.123830D-01
MO Center= -1.3D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.009456 7 C px 88 2.728038 8 C pz
56 2.122238 6 C px 58 -1.857788 6 C pz
73 1.851491 7 C pz 11 1.596041 2 C pz
41 -1.567319 4 C pz 24 -1.166563 3 C px
55 1.126891 6 C s 85 -1.106590 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220272D-01
MO Center= -1.6D+00, -1.3D-02, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.148523 19 N py 243 -0.934871 21 O py
228 -0.917967 20 O py 55 0.739521 6 C s
85 0.737179 8 C s 11 0.628052 2 C pz
239 0.532176 21 O py 224 0.526832 20 O py
25 -0.490743 3 C py 39 -0.491970 4 C px
Vector 129 Occ=0.000000D+00 E= 9.601331D-01
MO Center= 3.5D-01, 2.5D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.374295 9 C s 11 -1.004734 2 C pz
39 0.937335 4 C px 214 0.789831 19 N pz
124 0.746258 13 N pz 55 -0.720540 6 C s
85 -0.721430 8 C s 121 -0.709794 13 N s
166 -0.706743 16 N s 151 0.693815 15 O s
Vector 130 Occ=0.000000D+00 E= 9.813164D-01
MO Center= -4.7D-01, 1.6D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.927314 7 C s 86 1.621790 8 C px
39 1.588753 4 C px 26 1.445579 3 C pz
73 1.427767 7 C pz 11 -1.306755 2 C pz
100 -1.267076 9 C s 58 -1.250505 6 C pz
55 -1.215685 6 C s 85 -1.221035 8 C s
Vector 131 Occ=0.000000D+00 E= 9.912926D-01
MO Center= 3.2D-01, 1.7D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.086815 9 C s 122 0.977315 13 N px
169 -0.785898 16 N pz 226 0.778467 20 O s
241 0.780274 21 O s 96 -0.755695 9 C s
214 -0.755815 19 N pz 11 0.746217 2 C pz
39 -0.670096 4 C px 113 -0.646198 11 H s
Vector 132 Occ=0.000000D+00 E= 9.943700D-01
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.767684 6 C s 85 -2.759687 8 C s
71 1.993391 7 C px 73 1.226040 7 C pz
88 0.819785 8 C pz 58 -0.720425 6 C pz
51 -0.597755 6 C s 81 0.598700 8 C s
56 0.557698 6 C px 9 0.540329 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002486D+00
MO Center= -2.3D-01, 2.5D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.507394 2 C pz 8 1.480918 2 C s
38 -1.479977 4 C s 55 -1.417116 6 C s
85 1.418455 8 C s 39 1.220837 4 C px
2 -1.183747 1 H s 49 1.182037 5 H s
24 -1.156392 3 C px 41 -0.925415 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.021668D+00
MO Center= 4.3D-01, -1.0D-01, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.426943 8 C pz 56 2.013440 6 C px
71 1.539446 7 C px 58 -1.377056 6 C pz
121 1.380837 13 N s 166 -1.383784 16 N s
38 1.128301 4 C s 8 -1.120770 2 C s
151 -1.057932 15 O s 196 1.056082 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027513D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.396773 3 C s 39 -1.071286 4 C px
58 1.039964 6 C pz 9 0.959341 2 C px
86 -0.871240 8 C px 100 -0.851877 9 C s
70 0.821711 7 C s 8 -0.779336 2 C s
38 -0.772485 4 C s 11 0.715067 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.037737D+00
MO Center= 5.0D-01, -1.1D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.653078 9 C s 73 2.287652 7 C pz
23 -1.844980 3 C s 56 -1.813022 6 C px
71 -1.443191 7 C px 86 1.434988 8 C px
88 1.334524 8 C pz 70 1.231839 7 C s
169 -0.913459 16 N pz 102 0.860798 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046129D+00
MO Center= 9.1D-02, 5.6D-02, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.541766 7 C px 88 2.546128 8 C pz
56 2.133890 6 C px 8 -1.900863 2 C s
38 1.903163 4 C s 73 1.567426 7 C pz
58 -1.423087 6 C pz 169 1.081359 16 N pz
122 1.015844 13 N px 41 -0.850839 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.064950D+00
MO Center= 3.9D-01, -1.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.464261 4 C s 8 1.455863 2 C s
121 1.369725 13 N s 166 -1.361492 16 N s
167 1.087066 16 N px 55 1.004755 6 C s
85 -1.001644 8 C s 136 -1.006029 14 O s
181 1.002521 17 O s 71 0.947438 7 C px
Vector 139 Occ=0.000000D+00 E= 1.087350D+00
MO Center= 5.0D-01, -8.6D-02, -8.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.268318 7 C s 8 -3.326048 2 C s
38 -3.308889 4 C s 88 2.929481 8 C pz
56 -2.408084 6 C px 58 1.730004 6 C pz
23 1.682288 3 C s 100 -1.213270 9 C s
151 -1.215213 15 O s 196 -1.203357 18 O s
Vector 140 Occ=0.000000D+00 E= 1.090191D+00
MO Center= -7.3D-02, -6.4D-02, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 -1.126114 16 N s 121 1.107091 13 N s
58 -0.898077 6 C pz 86 -0.862638 8 C px
38 0.738839 4 C s 196 0.689545 18 O s
8 -0.681272 2 C s 151 -0.668805 15 O s
136 -0.611840 14 O s 181 0.611737 17 O s
Vector 141 Occ=0.000000D+00 E= 1.101991D+00
MO Center= -1.0D-01, 9.2D-02, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.287114 8 C px 121 -2.243906 13 N s
166 -2.245635 16 N s 122 1.879060 13 N px
58 -1.765345 6 C pz 169 -1.594541 16 N pz
56 -1.579630 6 C px 214 1.407583 19 N pz
55 1.261021 6 C s 85 1.261892 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159219D+00
MO Center= -4.2D-01, 1.0D-01, 7.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.318568 8 C pz 56 5.043150 6 C px
41 -4.794780 4 C pz 24 -4.333295 3 C px
9 -4.098513 2 C px 71 3.707125 7 C px
26 -2.692026 3 C pz 11 2.591188 2 C pz
73 2.273776 7 C pz 58 -1.737332 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.164001D+00
MO Center= -2.8D-01, -6.7D-02, 4.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.739381 3 C s 55 -2.130376 6 C s
85 -2.091144 8 C s 166 1.714340 16 N s
214 1.684610 19 N pz 121 1.664680 13 N s
9 1.473558 2 C px 41 -1.399111 4 C pz
73 1.386913 7 C pz 211 -1.333421 19 N s
Vector 144 Occ=0.000000D+00 E= 1.180586D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.014171 7 C px 88 2.899547 8 C pz
55 2.780717 6 C s 85 -2.784946 8 C s
58 -2.739837 6 C pz 121 2.610238 13 N s
166 -2.602167 16 N s 56 1.881551 6 C px
73 1.867477 7 C pz 9 -1.767092 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184204D+00
MO Center= -1.1D+00, 2.1D-02, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.292909 3 C s 85 -0.904705 8 C s
55 -0.879567 6 C s 211 -0.781105 19 N s
70 0.768927 7 C s 219 -0.739452 19 N dyz
73 0.685649 7 C pz 214 0.681437 19 N pz
31 0.631743 3 C dyz 9 0.608088 2 C px
Vector 146 Occ=0.000000D+00 E= 1.218287D+00
MO Center= 1.8D-01, 6.3D-02, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.340606 13 N s 166 -2.340738 16 N s
23 2.272373 3 C s 70 1.889538 7 C s
136 1.872088 14 O s 181 1.872591 17 O s
8 -1.838912 2 C s 38 -1.841769 4 C s
73 1.683754 7 C pz 151 1.545544 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248418D+00
MO Center= -4.1D-01, 4.1D-02, 6.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.716452 3 C px 8 4.326120 2 C s
38 -4.329767 4 C s 26 -2.919664 3 C pz
41 -1.781692 4 C pz 9 -1.744799 2 C px
212 1.569106 19 N px 55 0.980055 6 C s
85 -0.978154 8 C s 214 0.970229 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276565D+00
MO Center= -1.2D-02, 5.5D-03, 2.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.495355 6 C s 85 2.496750 8 C s
39 2.292318 4 C px 56 -2.034338 6 C px
86 -2.018280 8 C px 121 1.984746 13 N s
166 -1.978966 16 N s 11 1.834375 2 C pz
9 1.480799 2 C px 8 -1.428379 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287618D+00
MO Center= -1.2D+00, 4.7D-03, 1.9D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.163371 8 C px 8 1.127967 2 C s
38 -1.130567 4 C s 121 -0.944310 13 N s
166 0.940166 16 N s 58 0.905783 6 C pz
39 -0.849481 4 C px 56 0.805126 6 C px
216 -0.754262 19 N dxy 55 0.739788 6 C s
Vector 150 Occ=0.000000D+00 E= 1.298066D+00
MO Center= 1.5D-01, 9.6D-03, -2.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.156648 9 C s 211 -2.533894 19 N s
23 2.235665 3 C s 73 1.972802 7 C pz
26 1.942452 3 C pz 151 1.255867 15 O s
196 1.259576 18 O s 71 -1.225788 7 C px
24 -1.193646 3 C px 214 1.197175 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320318D+00
MO Center= 2.8D-01, 3.3D-02, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.560028 19 N s 26 -1.961412 3 C pz
39 -1.242956 4 C px 24 1.213722 3 C px
11 1.047448 2 C pz 9 0.693233 2 C px
88 -0.667484 8 C pz 56 0.626275 6 C px
226 -0.606514 20 O s 241 -0.607179 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332687D+00
MO Center= 2.8D-01, 7.6D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.974152 2 C s 38 -2.962900 4 C s
24 -1.793263 3 C px 56 -1.530827 6 C px
88 -1.402148 8 C pz 121 1.322289 13 N s
85 -1.306022 8 C s 166 -1.265207 16 N s
55 1.248820 6 C s 26 -1.093367 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335094D+00
MO Center= 6.4D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.507467 7 C s 55 -1.599480 6 C s
85 -1.553942 8 C s 166 1.552632 16 N s
121 1.504822 13 N s 136 -1.444656 14 O s
181 -1.436424 17 O s 88 1.159337 8 C pz
100 1.012413 9 C s 58 0.914843 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341729D+00
MO Center= -6.6D-01, 6.1D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970378 2 C s 38 -0.970655 4 C s
58 0.731301 6 C pz 86 0.616837 8 C px
43 0.588103 4 C dxy 28 -0.572769 3 C dxy
13 0.557418 2 C dxy 24 -0.444440 3 C px
216 0.411404 19 N dxy 75 0.391244 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382028D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.327951 7 C s 26 -4.099205 3 C pz
211 3.662450 19 N s 56 -2.990932 6 C px
24 2.532285 3 C px 73 2.520255 7 C pz
88 2.291715 8 C pz 8 -2.151478 2 C s
38 -2.153771 4 C s 86 2.137770 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393241D+00
MO Center= 1.4D-01, -3.4D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.855380 2 C s 38 -3.854003 4 C s
24 -3.058434 3 C px 136 1.928317 14 O s
181 -1.931486 17 O s 9 -1.883731 2 C px
26 -1.887708 3 C pz 121 -1.823928 13 N s
166 1.830071 16 N s 58 1.618305 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433467D+00
MO Center= 4.6D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.773281 8 C px 58 3.251855 6 C pz
151 -2.448390 15 O s 196 2.448398 18 O s
8 2.234591 2 C s 38 -2.234210 4 C s
122 2.039548 13 N px 56 1.935423 6 C px
169 1.864548 16 N pz 39 -1.830088 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456595D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.253482 3 C s 211 -3.225798 19 N s
226 2.839534 20 O s 241 2.841671 21 O s
100 -2.551920 9 C s 9 1.779000 2 C px
41 -1.686234 4 C pz 73 -1.633971 7 C pz
8 -1.563296 2 C s 38 -1.569479 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493205D+00
MO Center= 2.9D-01, 3.7D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.308004 8 C pz 124 -2.901665 13 N pz
181 -2.824461 17 O s 136 2.809578 14 O s
58 -2.601691 6 C pz 8 -2.540225 2 C s
38 2.543820 4 C s 167 -2.510452 16 N px
56 2.395476 6 C px 151 -2.367648 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503523D+00
MO Center= 5.8D-01, 9.2D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.239466 9 C s 73 3.109918 7 C pz
70 -2.884146 7 C s 136 -2.745788 14 O s
181 -2.732648 17 O s 58 -2.517380 6 C pz
86 1.949202 8 C px 71 -1.935290 7 C px
167 -1.822591 16 N px 88 -1.747748 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541288D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.840518 7 C s 56 -3.468237 6 C px
88 2.960416 8 C pz 73 2.329121 7 C pz
151 -2.322541 15 O s 196 -2.328287 18 O s
55 -2.118729 6 C s 85 -2.117760 8 C s
124 -2.013576 13 N pz 86 1.807696 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565085D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.621778 3 C s 100 1.941133 9 C s
211 -1.879793 19 N s 8 -1.502221 2 C s
38 -1.506497 4 C s 226 1.272960 20 O s
241 1.276724 21 O s 73 1.163013 7 C pz
70 -1.036380 7 C s 26 -0.863504 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595962D+00
MO Center= -1.2D+00, 6.2D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.978539 3 C px 212 -5.160145 19 N px
8 -5.018752 2 C s 38 5.015312 4 C s
226 4.698419 20 O s 241 -4.694139 21 O s
26 3.698374 3 C pz 214 -3.192759 19 N pz
9 2.270595 2 C px 41 2.166128 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603536D+00
MO Center= -1.2D+00, 6.8D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.944637 4 C s 8 0.907341 2 C s
249 -0.803644 21 O dyz 231 0.690663 20 O dxy
25 -0.655748 3 C py 23 -0.610154 3 C s
88 -0.608586 8 C pz 181 -0.558806 17 O s
136 -0.554303 14 O s 85 -0.490993 8 C s
Vector 165 Occ=0.000000D+00 E= 1.616120D+00
MO Center= 8.4D-02, 4.9D-02, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.736800 2 C s 38 4.744655 4 C s
55 -4.212265 6 C s 85 -4.216663 8 C s
23 -3.745834 3 C s 58 -2.938139 6 C pz
11 -2.700007 2 C pz 39 2.694248 4 C px
86 2.393336 8 C px 26 1.998542 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619772D+00
MO Center= 6.8D-02, -1.5D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.083418 3 C px 8 -0.965901 2 C s
38 0.903106 4 C s 26 0.649885 3 C pz
212 -0.532625 19 N px 71 0.503654 7 C px
44 -0.364423 4 C dxz 9 0.352006 2 C px
55 0.349571 6 C s 156 -0.348732 15 O dxy
Vector 167 Occ=0.000000D+00 E= 1.625674D+00
MO Center= 9.1D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.740479 19 N s 55 1.643937 6 C s
85 1.645549 8 C s 73 -1.468782 7 C pz
100 -1.366437 9 C s 70 -1.266140 7 C s
23 1.081032 3 C s 136 -1.081152 14 O s
181 -1.083740 17 O s 86 -0.989715 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649289D+00
MO Center= -3.9D-01, -1.9D-02, 6.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.210819 3 C px 8 -1.454047 2 C s
38 1.448178 4 C s 26 1.368392 3 C pz
41 1.061515 4 C pz 121 -0.830794 13 N s
166 0.833430 16 N s 212 -0.817797 19 N px
11 -0.809151 2 C pz 9 0.785047 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661383D+00
MO Center= 2.1D-01, 3.3D-02, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 1.693062 8 C pz 56 1.656418 6 C px
71 1.303313 7 C px 73 1.243812 7 C pz
136 1.148723 14 O s 181 -1.050040 17 O s
121 -0.997518 13 N s 151 -0.999684 15 O s
124 -0.979430 13 N pz 169 0.976442 16 N pz
Vector 170 Occ=0.000000D+00 E= 1.661692D+00
MO Center= 4.3D-01, -6.6D-02, -6.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.598374 7 C pz 100 4.152048 9 C s
71 -3.004380 7 C px 55 -2.871082 6 C s
85 -2.790338 8 C s 86 2.689287 8 C px
58 -2.193148 6 C pz 56 -1.782752 6 C px
70 1.743862 7 C s 8 1.365390 2 C s
Vector 171 Occ=0.000000D+00 E= 1.687921D+00
MO Center= 2.6D-01, 2.5D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.247572 6 C s 85 -4.249016 8 C s
8 3.926483 2 C s 38 3.924895 4 C s
70 3.617615 7 C s 23 -3.263989 3 C s
39 2.595888 4 C px 11 -2.433149 2 C pz
73 2.315657 7 C pz 86 2.193909 8 C px
Vector 172 Occ=0.000000D+00 E= 1.705444D+00
MO Center= -1.8D+00, 6.0D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194764 21 O dyz 231 1.143356 20 O dxy
234 -0.377574 20 O dyz 56 0.319242 6 C px
88 0.319779 8 C pz 38 0.196750 4 C s
121 -0.197149 13 N s 166 0.197259 16 N s
8 -0.195389 2 C s 71 0.179702 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723222D+00
MO Center= 6.3D-01, -1.1D-01, -9.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.279779 3 C px 41 1.053923 4 C pz
9 0.895189 2 C px 212 -0.861554 19 N px
26 0.809614 3 C pz 226 0.806934 20 O s
241 -0.787352 21 O s 88 -0.775934 8 C pz
55 0.631581 6 C s 11 -0.615453 2 C pz
Vector 174 Occ=0.000000D+00 E= 1.724998D+00
MO Center= 5.4D-01, -1.7D-01, -9.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.283802 7 C s 56 -1.949118 6 C px
88 1.603704 8 C pz 73 1.552233 7 C pz
211 1.507334 19 N s 85 -1.297454 8 C s
55 -1.285622 6 C s 86 1.099245 8 C px
71 -0.970617 7 C px 23 -0.813899 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738253D+00
MO Center= 3.2D-01, 3.5D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.454715 7 C px 212 1.185647 19 N px
226 -1.188225 20 O s 241 1.184038 21 O s
24 -1.049646 3 C px 58 -0.954949 6 C pz
151 -0.954965 15 O s 196 0.952408 18 O s
136 0.929312 14 O s 181 -0.929258 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770740D+00
MO Center= -4.7D-01, 1.0D-01, 8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.867902 2 C s 38 -2.773764 4 C s
24 -1.984615 3 C px 58 1.432139 6 C pz
86 1.417270 8 C px 26 -1.169688 3 C pz
85 -1.088481 8 C s 55 1.036869 6 C s
9 -1.019217 2 C px 39 -0.987251 4 C px
Vector 177 Occ=0.000000D+00 E= 1.771566D+00
MO Center= 6.2D-01, -2.4D-01, -1.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.716807 3 C s 100 2.681732 9 C s
70 -2.354759 7 C s 38 -2.268493 4 C s
8 -2.123187 2 C s 26 -1.941126 3 C pz
39 -1.824527 4 C px 11 1.461555 2 C pz
55 1.314078 6 C s 85 1.269651 8 C s
Vector 178 Occ=0.000000D+00 E= 1.801518D+00
MO Center= 5.4D-02, 2.2D-02, -6.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.553428 2 C s 38 7.540365 4 C s
55 -7.313203 6 C s 85 -7.303947 8 C s
23 -6.717595 3 C s 26 5.418137 3 C pz
39 5.233727 4 C px 73 5.156674 7 C pz
11 -4.781250 2 C pz 70 4.250344 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804668D+00
MO Center= 1.7D-01, 4.5D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.486668 7 C px 58 -1.131709 6 C pz
85 -1.119636 8 C s 166 -1.033890 16 N s
121 1.013800 13 N s 73 1.007496 7 C pz
55 0.962271 6 C s 86 -0.859580 8 C px
38 0.694997 4 C s 181 0.591634 17 O s
Vector 180 Occ=0.000000D+00 E= 1.809793D+00
MO Center= -8.4D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.481182 2 C s 38 3.483315 4 C s
23 -3.222520 3 C s 55 -3.203201 6 C s
85 -3.186763 8 C s 70 2.695068 7 C s
39 2.316360 4 C px 86 2.249749 8 C px
73 2.230544 7 C pz 58 -2.105391 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835539D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.488326 6 C pz 71 -3.417472 7 C px
88 -3.193847 8 C pz 86 2.284300 8 C px
121 -2.284021 13 N s 166 2.293363 16 N s
73 -2.130225 7 C pz 38 -2.044059 4 C s
8 2.029500 2 C s 56 -1.825155 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839615D+00
MO Center= -1.2D+00, 5.5D-02, 1.9D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.997982 3 C s 211 -3.002784 19 N s
55 2.643490 6 C s 85 2.633375 8 C s
73 -2.544866 7 C pz 70 -2.280761 7 C s
8 -2.216278 2 C s 38 -2.198328 4 C s
86 -2.189496 8 C px 58 1.973468 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842901D+00
MO Center= -1.5D-01, 1.5D-02, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.848750 7 C s 8 2.591391 2 C s
38 2.578268 4 C s 23 -2.476618 3 C s
55 -2.457573 6 C s 85 -2.447854 8 C s
86 1.858953 8 C px 39 1.848242 4 C px
73 1.768066 7 C pz 26 1.676296 3 C pz
Vector 184 Occ=0.000000D+00 E= 1.853415D+00
MO Center= 4.7D-01, 4.5D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.006662 7 C pz 86 2.667584 8 C px
70 2.653253 7 C s 121 -2.600552 13 N s
166 -2.589064 16 N s 100 2.099568 9 C s
56 -2.003473 6 C px 58 -1.986174 6 C pz
71 -1.853133 7 C px 55 -1.634790 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856390D+00
MO Center= 5.4D-01, 3.3D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.221361 6 C px 166 2.091150 16 N s
121 -2.078509 13 N s 88 1.882779 8 C pz
71 1.736556 7 C px 86 1.172757 8 C px
9 -1.084924 2 C px 73 1.060533 7 C pz
41 -0.921741 4 C pz 136 0.842393 14 O s
Vector 186 Occ=0.000000D+00 E= 1.899888D+00
MO Center= -1.5D-01, 3.8D-02, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.461263 6 C px 88 1.353349 8 C pz
71 1.162966 7 C px 9 -0.962210 2 C px
41 -0.797277 4 C pz 73 0.715516 7 C pz
169 0.716781 16 N pz 122 0.622195 13 N px
39 -0.557037 4 C px 86 0.556456 8 C px
Vector 187 Occ=0.000000D+00 E= 1.904709D+00
MO Center= 4.3D-01, -1.6D-02, -7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.796349 7 C s 211 1.245037 19 N s
56 -1.217533 6 C px 26 -1.039896 3 C pz
88 1.040497 8 C pz 8 -0.738310 2 C s
38 -0.740106 4 C s 41 0.689184 4 C pz
86 0.666546 8 C px 24 0.647515 3 C px
Vector 188 Occ=0.000000D+00 E= 1.947551D+00
MO Center= 2.4D-01, 1.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.755675 7 C s 73 3.719004 7 C pz
56 -3.345636 6 C px 86 3.138755 8 C px
100 2.522740 9 C s 71 -2.309207 7 C px
88 2.195368 8 C pz 169 -2.192118 16 N pz
23 -2.067956 3 C s 58 -1.810775 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960554D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.246218 16 N px 8 2.121814 2 C s
38 -2.128810 4 C s 124 1.990435 13 N pz
136 -1.989518 14 O s 181 1.993584 17 O s
58 1.700007 6 C pz 86 1.426214 8 C px
24 -1.219012 3 C px 122 1.198218 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969580D+00
MO Center= -5.7D-01, 3.4D-03, 9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.400632 7 C s 23 -1.927777 3 C s
214 -1.626083 19 N pz 88 1.492001 8 C pz
167 1.275630 16 N px 56 -1.153086 6 C px
124 -1.081722 13 N pz 136 1.045514 14 O s
181 1.046080 17 O s 8 -1.015234 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985155D+00
MO Center= 3.3D-02, 2.8D-02, -6.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 -1.860717 16 N pz 212 -1.863908 19 N px
151 1.848772 15 O s 196 -1.857986 18 O s
226 1.529997 20 O s 241 -1.534138 21 O s
122 -1.383349 13 N px 124 1.274508 13 N pz
55 1.237352 6 C s 85 -1.241109 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995188D+00
MO Center= 3.2D-01, -6.5D-02, -5.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.713760 13 N pz 136 -2.384182 14 O s
167 -2.383814 16 N px 181 -2.379286 17 O s
23 -2.224346 3 C s 70 -1.947775 7 C s
151 1.875561 15 O s 196 1.868858 18 O s
168 1.687098 16 N py 8 1.630381 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024139D+00
MO Center= 2.2D-01, 1.5D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.812247 8 C dxy 212 0.811015 19 N px
55 0.776884 6 C s 63 0.780024 6 C dyz
85 -0.772820 8 C s 226 -0.655527 20 O s
241 0.654908 21 O s 38 -0.643631 4 C s
8 0.636341 2 C s 16 -0.573616 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.034103D+00
MO Center= -8.7D-01, 4.0D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.707844 19 N px 24 4.603511 3 C px
8 -3.671202 2 C s 38 3.677335 4 C s
226 3.620513 20 O s 241 -3.618622 21 O s
214 -2.916206 19 N pz 26 2.844671 3 C pz
9 2.230980 2 C px 41 1.933656 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.051032D+00
MO Center= -1.3D-02, -1.5D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.603753 2 C s 38 2.580847 4 C s
58 -2.482977 6 C pz 55 -2.370147 6 C s
85 -2.377855 8 C s 73 2.159218 7 C pz
86 2.137416 8 C px 100 2.090028 9 C s
23 -1.925520 3 C s 71 -1.326608 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064949D+00
MO Center= -6.2D-01, 2.5D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876848 3 C dyz 246 0.700745 21 O dxy
26 0.642727 3 C pz 234 -0.605711 20 O dyz
13 -0.564613 2 C dxy 73 0.560960 7 C pz
214 0.553233 19 N pz 70 0.521646 7 C s
100 0.514290 9 C s 28 -0.505973 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084971D+00
MO Center= 2.5D-01, -1.6D-03, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.885079 2 C s 38 -2.893641 4 C s
212 2.207750 19 N px 24 -2.168715 3 C px
71 -1.767979 7 C px 56 -1.705228 6 C px
88 -1.684524 8 C pz 226 -1.567145 20 O s
241 1.566314 21 O s 214 1.368017 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107256D+00
MO Center= 2.9D-01, -2.1D-02, -4.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.518583 7 C pz 70 3.379269 7 C s
100 2.491660 9 C s 55 -2.467579 6 C s
85 -2.464449 8 C s 86 2.403178 8 C px
71 -2.175383 7 C px 56 -2.032381 6 C px
121 -2.014856 13 N s 166 -2.012017 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124604D+00
MO Center= 2.4D-01, -1.2D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.619150 9 C s 70 0.611101 7 C s
63 -0.522150 6 C dyz 16 -0.512622 2 C dyz
107 -0.512123 9 C dyy 43 0.502754 4 C dxy
90 0.498526 8 C dxy 110 0.485262 10 H s
246 0.483685 21 O dxy 102 0.455630 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146654D+00
MO Center= 1.5D-01, 6.4D-02, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.733876 7 C px 88 2.174622 8 C pz
85 -1.931829 8 C s 55 1.913788 6 C s
56 1.740812 6 C px 8 -1.728790 2 C s
38 1.737407 4 C s 73 1.707449 7 C pz
58 -1.363379 6 C pz 28 0.840706 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172427D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.722663 7 C s 55 -2.054241 6 C s
85 -2.047111 8 C s 73 1.821080 7 C pz
56 -1.346877 6 C px 100 1.202285 9 C s
71 -1.137065 7 C px 23 -1.062337 3 C s
88 1.050986 8 C pz 86 0.912053 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231696D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.897359 19 N s 70 0.849501 7 C s
108 -0.838186 9 C dyz 78 -0.644896 7 C dyz
26 0.609000 3 C pz 100 -0.591772 9 C s
105 0.445189 9 C dxy 110 0.439957 10 H s
169 -0.433944 16 N pz 75 0.413132 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234742D+00
MO Center= 2.2D-01, 4.2D-02, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.393474 6 C px 121 -2.216260 13 N s
166 2.215320 16 N s 86 1.895752 8 C px
88 1.733151 8 C pz 71 1.603964 7 C px
55 1.007595 6 C s 85 -1.012496 8 C s
73 0.992687 7 C pz 58 0.922589 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.278743D+00
MO Center= 6.9D-01, 5.1D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.611517 2 C s 38 -3.624797 4 C s
71 -3.577932 7 C px 88 -3.397716 8 C pz
58 2.804341 6 C pz 56 -2.400379 6 C px
73 -2.215293 7 C pz 55 -2.055561 6 C s
85 2.062418 8 C s 121 -1.740974 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301195D+00
MO Center= -5.3D-01, 2.4D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.465782 2 C s 38 5.459258 4 C s
211 -4.427897 19 N s 26 4.331273 3 C pz
55 -3.318555 6 C s 85 -3.313843 8 C s
39 3.226839 4 C px 11 -3.177338 2 C pz
23 -2.811365 3 C s 24 -2.677761 3 C px
Vector 206 Occ=0.000000D+00 E= 2.328519D+00
MO Center= 5.0D-01, -6.5D-02, -8.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
166 1.187213 16 N s 121 -1.180031 13 N s
56 1.143591 6 C px 86 1.098048 8 C px
9 -0.900764 2 C px 71 0.876965 7 C px
24 -0.846484 3 C px 41 -0.794718 4 C pz
88 0.725560 8 C pz 38 -0.702567 4 C s
Vector 207 Occ=0.000000D+00 E= 2.342648D+00
MO Center= -8.5D-02, 6.2D-02, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.658673 7 C s 211 -1.666020 19 N s
26 1.646682 3 C pz 23 -1.269532 3 C s
9 -1.058242 2 C px 24 -1.024694 3 C px
39 0.939831 4 C px 8 0.885027 2 C s
38 0.879293 4 C s 214 0.715320 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376161D+00
MO Center= -1.1D+00, 3.2D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.439730 7 C s 219 -1.066145 19 N dyz
246 0.763489 21 O dxy 31 -0.722321 3 C dyz
231 -0.707289 20 O dxy 56 -0.676205 6 C px
216 0.676718 19 N dxy 211 -0.652010 19 N s
9 -0.640809 2 C px 26 0.633594 3 C pz
Vector 209 Occ=0.000000D+00 E= 2.413211D+00
MO Center= 5.6D-01, 1.1D-02, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.866140 7 C s 166 -2.805553 16 N s
121 -2.784603 13 N s 86 2.133600 8 C px
211 2.121246 19 N s 26 -1.921139 3 C pz
56 -1.835975 6 C px 122 1.589604 13 N px
58 -1.490691 6 C pz 169 -1.446886 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415893D+00
MO Center= -2.3D-01, 3.9D-02, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.053287 2 C s 38 -2.037108 4 C s
24 -1.836528 3 C px 121 1.641627 13 N s
166 -1.603938 16 N s 86 -1.359980 8 C px
56 -1.279773 6 C px 122 -1.231805 13 N px
26 -1.117507 3 C pz 169 -1.112602 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.464301D+00
MO Center= -2.3D-01, 3.2D-02, 3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.268644 13 N s 166 1.265978 16 N s
86 1.219558 8 C px 58 1.103932 6 C pz
24 1.058442 3 C px 41 0.902360 4 C pz
11 -0.779457 2 C pz 26 0.652715 3 C pz
55 0.651654 6 C s 85 -0.647486 8 C s
Vector 212 Occ=0.000000D+00 E= 2.493848D+00
MO Center= 2.0D-01, -1.1D-02, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.687015 7 C s 88 1.522971 8 C pz
56 -1.352976 6 C px 38 -0.973104 4 C s
8 -0.966698 2 C s 211 -0.962955 19 N s
73 0.904040 7 C pz 167 0.792450 16 N px
124 -0.766426 13 N pz 214 0.761266 19 N pz
Vector 213 Occ=0.000000D+00 E= 2.514960D+00
MO Center= 3.9D-03, 1.3D-02, -8.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.384580 6 C s 85 -2.377695 8 C s
8 2.118458 2 C s 38 -2.118326 4 C s
88 -1.600678 8 C pz 56 -1.557168 6 C px
41 1.157655 4 C pz 11 -1.149301 2 C pz
169 -1.068616 16 N pz 121 1.062059 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523879D+00
MO Center= 5.7D-01, -5.1D-02, -9.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.790368 7 C s 56 -2.126161 6 C px
73 1.701410 7 C pz 88 1.664643 8 C pz
55 -1.549225 6 C s 85 -1.543781 8 C s
86 1.428288 8 C px 71 -1.060961 7 C px
169 -0.689542 16 N pz 26 -0.665051 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536315D+00
MO Center= 4.2D-01, -4.1D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.648378 3 C px 71 -1.489759 7 C px
55 -1.393171 6 C s 85 1.392814 8 C s
41 1.241043 4 C pz 9 1.218191 2 C px
88 -1.217518 8 C pz 26 1.023595 3 C pz
58 1.009026 6 C pz 73 -0.924622 7 C pz
Vector 216 Occ=0.000000D+00 E= 2.554803D+00
MO Center= 3.4D-01, -3.6D-04, -5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.864494 3 C px 9 1.433087 2 C px
41 1.421037 4 C pz 8 -1.310659 2 C s
38 1.309797 4 C s 86 -1.162245 8 C px
26 1.150953 3 C pz 55 1.125635 6 C s
85 -1.125508 8 C s 56 -1.118414 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581776D+00
MO Center= -1.2D+00, 3.8D-02, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.315838 19 N dxy 8 -1.146081 2 C s
38 1.140167 4 C s 246 1.015894 21 O dxy
234 0.949588 20 O dyz 219 0.812856 19 N dyz
24 0.689792 3 C px 28 -0.613951 3 C dxy
46 -0.551614 4 C dyz 55 -0.526778 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595136D+00
MO Center= -6.0D-01, 2.4D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.693009 3 C s 214 2.029734 19 N pz
26 1.407698 3 C pz 41 -1.357441 4 C pz
56 1.345777 6 C px 212 -1.254712 19 N px
211 -1.234360 19 N s 9 1.183169 2 C px
88 -1.148314 8 C pz 73 -1.013537 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621540D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.182207 7 C s 23 4.076192 3 C s
8 -3.043217 2 C s 38 -3.050585 4 C s
56 -2.273319 6 C px 88 2.215727 8 C pz
73 1.969309 7 C pz 26 -1.669242 3 C pz
55 -1.666475 6 C s 85 -1.672552 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688977D+00
MO Center= 5.2D-03, 1.1D-01, -1.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.155349 2 C s 38 -6.151139 4 C s
24 -3.698940 3 C px 55 3.060759 6 C s
85 -3.060098 8 C s 58 2.303610 6 C pz
26 -2.286511 3 C pz 39 -2.158475 4 C px
86 2.115103 8 C px 9 -1.795731 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714598D+00
MO Center= 1.5D-01, 3.5D-02, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.091982 6 C s 85 4.091619 8 C s
70 -3.946027 7 C s 23 3.315144 3 C s
8 -2.868349 2 C s 38 -2.868650 4 C s
121 2.515460 13 N s 166 2.507603 16 N s
73 -2.130605 7 C pz 39 -2.063897 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740107D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.596663 13 N s 166 -3.594324 16 N s
151 -2.501605 15 O s 196 2.502112 18 O s
38 1.742136 4 C s 8 -1.725097 2 C s
136 -1.309418 14 O s 181 1.308784 17 O s
24 1.227246 3 C px 154 -1.064705 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757262D+00
MO Center= -2.3D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.438652 19 N s 55 3.302504 6 C s
85 3.306141 8 C s 8 -2.805442 2 C s
38 -2.795835 4 C s 181 2.106725 17 O s
121 -2.091425 13 N s 136 2.101465 14 O s
166 -2.100989 16 N s 70 -1.964288 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765396D+00
MO Center= 6.4D-01, -3.0D-01, -1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.641608 15 O s 196 2.642780 18 O s
8 -1.859514 2 C s 38 -1.858188 4 C s
211 1.853806 19 N s 124 1.590048 13 N pz
121 -1.342221 13 N s 166 -1.347370 16 N s
199 1.264311 18 O pz 136 -1.238125 14 O s
Vector 225 Occ=0.000000D+00 E= 2.774253D+00
MO Center= -1.4D+00, 2.8D-02, 2.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.389248 19 N px 226 -3.364606 20 O s
241 3.366983 21 O s 214 2.096795 19 N pz
242 1.816669 21 O px 229 1.681440 20 O pz
24 -1.214677 3 C px 232 -0.981415 20 O dxz
151 0.966305 15 O s 196 -0.970991 18 O s
Vector 226 Occ=0.000000D+00 E= 2.782998D+00
MO Center= 1.7D-01, 1.0D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.244154 14 O s 181 -2.242951 17 O s
8 2.151128 2 C s 38 -2.158800 4 C s
212 1.778594 19 N px 124 -1.635655 13 N pz
151 -1.616862 15 O s 196 1.617417 18 O s
226 -1.603008 20 O s 241 1.602042 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812808D+00
MO Center= -6.1D-01, 1.5D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.750426 3 C s 70 -5.280907 7 C s
55 5.021133 6 C s 85 5.021483 8 C s
211 -4.509934 19 N s 8 -4.310795 2 C s
38 -4.307717 4 C s 73 -2.466718 7 C pz
86 -2.210301 8 C px 39 -2.191560 4 C px
Vector 228 Occ=0.000000D+00 E= 2.875993D+00
MO Center= 3.4D-01, 2.6D-02, -5.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.053829 3 C s 8 -4.484511 2 C s
38 -4.482585 4 C s 55 3.470589 6 C s
85 3.470270 8 C s 39 -2.457687 4 C px
11 2.199869 2 C pz 58 2.207848 6 C pz
86 -2.100158 8 C px 70 -1.988045 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897509D+00
MO Center= 2.9D-01, -6.5D-02, -4.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.601936 2 C s 38 -1.552884 4 C s
24 -0.981303 3 C px 172 0.897313 16 N dxz
85 -0.817396 8 C s 212 0.808918 19 N px
129 0.796032 13 N dyz 171 0.772434 16 N dxy
55 0.754847 6 C s 88 -0.734878 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900253D+00
MO Center= -9.2D-01, 2.9D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.808559 6 C s 85 5.800571 8 C s
70 -5.454199 7 C s 8 -4.629385 2 C s
38 -4.645804 4 C s 23 3.837661 3 C s
39 -3.103874 4 C px 73 -3.012055 7 C pz
11 2.858917 2 C pz 26 -2.810292 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998411D+00
MO Center= -1.8D-01, 5.5D-02, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.718574 2 C s 38 -1.725403 4 C s
71 -1.299074 7 C px 88 -1.244374 8 C pz
58 1.014095 6 C pz 24 -0.909622 3 C px
56 -0.883310 6 C px 172 -0.811630 16 N dxz
73 -0.806732 7 C pz 91 0.698801 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007314D+00
MO Center= -1.8D-01, -3.9D-02, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.234064 7 C s 23 3.019009 3 C s
55 1.449889 6 C s 85 1.451342 8 C s
56 1.372618 6 C px 73 -1.198625 7 C pz
211 -1.135621 19 N s 217 -1.089104 19 N dxz
86 -1.061231 8 C px 9 1.048037 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075176D+00
MO Center= -2.1D-01, 8.5D-03, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.313935 3 C px 41 1.282586 4 C pz
9 1.198113 2 C px 88 -1.188829 8 C pz
56 -1.078935 6 C px 91 1.083721 8 C dxz
71 -1.072520 7 C px 44 1.057652 4 C dxz
26 0.811848 3 C pz 73 -0.665028 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272495D+00
MO Center= -1.3D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911801 2 C s 38 2.911591 4 C s
23 -2.775545 3 C s 55 -2.703008 6 C s
85 -2.702134 8 C s 70 2.086291 7 C s
39 1.651551 4 C px 73 1.656122 7 C pz
86 1.609659 8 C px 11 -1.474957 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547087D+00
MO Center= -4.7D-01, 1.0D-01, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.758245 20 O s 241 2.756719 21 O s
136 2.634736 14 O s 181 2.631500 17 O s
151 1.529567 15 O s 196 1.522265 18 O s
55 -1.276573 6 C s 85 -1.276459 8 C s
211 -1.242991 19 N s 214 -1.244965 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588509D+00
MO Center= 6.9D-01, -9.0D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.090150 15 O s 196 -3.087938 18 O s
136 2.934197 14 O s 181 -2.941732 17 O s
121 -1.676428 13 N s 166 1.676868 16 N s
122 -1.451708 13 N px 169 -1.236569 16 N pz
58 -0.931364 6 C pz 86 -0.933906 8 C px
Vector 237 Occ=0.000000D+00 E= 3.639452D+00
MO Center= -2.3D-01, -1.7D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.947599 20 O s 241 2.947157 21 O s
151 -2.227216 15 O s 196 -2.223927 18 O s
136 -2.181267 14 O s 181 -2.188106 17 O s
211 -1.974772 19 N s 121 1.935344 13 N s
166 1.936307 16 N s 214 -1.096844 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720003D+00
MO Center= -4.4D-01, 4.1D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.905925 19 N s 226 -2.434048 20 O s
241 -2.431592 21 O s 121 1.793186 13 N s
166 1.793348 16 N s 58 1.578286 6 C pz
86 -1.418293 8 C px 8 -1.378260 2 C s
38 -1.378792 4 C s 11 1.132873 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732346D+00
MO Center= 6.4D-01, -4.1D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.395195 14 O s 181 -4.370681 17 O s
151 -4.199956 15 O s 196 4.182003 18 O s
124 -2.595516 13 N pz 167 -2.155358 16 N px
168 1.666862 16 N py 123 -1.569800 13 N py
169 1.299798 16 N pz 182 -1.231349 17 O px
Vector 240 Occ=0.000000D+00 E= 3.751581D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -4.370570 18 O s 151 -4.348169 15 O s
136 4.148229 14 O s 181 4.166648 17 O s
124 -2.552978 13 N pz 167 2.039902 16 N px
168 -1.673379 16 N py 123 -1.578200 13 N py
169 -1.492390 16 N pz 182 1.183284 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802038D+00
MO Center= 1.4D-01, -7.6D-03, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.127653 20 O s 241 -3.126930 21 O s
121 3.107318 13 N s 166 -3.105674 16 N s
86 -2.413805 8 C px 212 -2.283493 19 N px
56 -1.959719 6 C px 24 1.865946 3 C px
58 -1.718509 6 C pz 8 -1.689995 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847770D+00
MO Center= -8.3D-01, 1.6D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.943815 19 N s 26 -3.038652 3 C pz
121 -2.005075 13 N s 166 -2.006710 16 N s
214 -1.951749 19 N pz 86 1.915037 8 C px
70 1.892106 7 C s 24 1.878370 3 C px
56 -1.683499 6 C px 73 1.635909 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881367D+00
MO Center= -1.3D+00, 5.7D-02, 2.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.941230 20 O s 241 -6.940161 21 O s
212 -5.106475 19 N px 24 3.890512 3 C px
214 -3.160654 19 N pz 26 2.405077 3 C pz
242 -2.305659 21 O px 229 -2.180809 20 O pz
41 2.143833 4 C pz 9 1.925727 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958277D+00
MO Center= -4.8D-02, 2.1D-02, 8.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.347075 7 C s 4 1.313879 2 C s
34 1.313632 4 C s 51 1.142747 6 C s
81 1.143211 8 C s 19 1.128267 3 C s
77 -0.834552 7 C dyy 74 -0.798652 7 C dxx
79 -0.791348 7 C dzz 15 -0.784466 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007866D+00
MO Center= -2.2D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.752815 2 C s 34 -1.757512 4 C s
12 -1.157018 2 C dxx 47 1.124966 4 C dzz
51 -1.114631 6 C s 81 1.116219 8 C s
42 1.105875 4 C dxx 15 -1.082454 2 C dyy
45 1.085683 4 C dyy 17 -1.067967 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016251D+00
MO Center= 1.5D-01, 1.3D-02, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.828570 7 C s 19 -1.386874 3 C s
74 -1.143821 7 C dxx 79 -1.144024 7 C dzz
77 -1.101743 7 C dyy 151 -1.028164 15 O s
196 -1.024789 18 O s 4 -0.985684 2 C s
34 -0.977689 4 C s 8 -0.932441 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171527D+00
MO Center= 9.9D-01, 1.2D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.133582 9 C s 96 2.203890 9 C s
109 -1.605857 9 C dzz 107 -1.577339 9 C dyy
104 -1.568691 9 C dxx 73 1.462939 7 C pz
56 -1.308483 6 C px 70 1.299984 7 C s
151 -1.240607 15 O s 196 -1.241588 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252896D+00
MO Center= 7.7D-02, 1.4D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884455 2 C s 38 -1.885140 4 C s
51 1.669306 6 C s 81 -1.669253 8 C s
55 1.327631 6 C s 85 -1.327981 8 C s
94 1.308366 8 C dzz 64 -1.298132 6 C dzz
59 -1.270853 6 C dxx 89 1.259071 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304596D+00
MO Center= -3.5D-02, 2.9D-02, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.983375 3 C s 19 1.728652 3 C s
8 -1.712339 2 C s 38 -1.712153 4 C s
70 1.710536 7 C s 66 1.407782 7 C s
27 -1.400397 3 C dxx 32 -1.364870 3 C dzz
26 -1.263581 3 C pz 100 -1.253122 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600021D+00
MO Center= 1.2D-02, 1.7D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.177544 2 C s 23 -3.184466 3 C s
38 3.177885 4 C s 70 3.153338 7 C s
55 -3.104743 6 C s 85 -3.105153 8 C s
39 1.439926 4 C px 26 1.308517 3 C pz
11 -1.256668 2 C pz 86 1.181731 8 C px
center of mass
--------------
x = -0.03275592 y = 0.00142785 z = 0.05344646
moments of inertia (a.u.)
------------------
3461.810833042197 204.062703295548 86.546906614243
204.062703295548 6621.930783498178 -75.178396530068
86.546906614243 -75.178396530068 3358.465670840459
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 0.311329 0.356992 0.356992 -0.402655
1 0 1 0 0.033279 -0.190847 -0.190847 0.414974
1 0 0 1 -0.502251 -0.613560 -0.613560 0.724869
2 2 0 0 -77.552585 -869.271338 -869.271338 1660.990091
2 1 1 0 1.818999 52.145159 52.145159 -102.471320
2 1 0 1 -2.226195 29.946165 29.946165 -62.118524
2 0 2 0 -64.595060 -58.504574 -58.504574 52.414088
2 0 1 1 -1.759603 -19.339871 -19.339871 36.920139
2 0 0 2 -75.568690 -903.513699 -903.513699 1731.458708
Line search:
step= 1.00 grad=-2.1D-05 hess= 8.0D-06 energy= -884.157189 mode=downhill
new step= 1.33 predicted energy= -884.157190
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09127632 -0.02696705 2.34743560
2 C 6.0000 0.56992644 -0.01333958 1.38865412
3 C 6.0000 -0.82043520 0.04055072 1.32932631
4 C 6.0000 -1.49425572 0.09098105 0.11157188
5 H 1.0000 -2.58295663 0.15873610 0.07421159
6 C 6.0000 -0.73968345 0.05466441 -1.06372827
7 C 6.0000 0.67713933 -0.00462814 -1.09493478
8 C 6.0000 1.28223154 -0.04748050 0.18719827
9 C 6.0000 1.47177954 0.04932561 -2.37449124
10 H 1.0000 1.65652338 -0.96904001 -2.75557391
11 H 1.0000 0.92600045 0.59513812 -3.15563050
12 H 1.0000 2.45123131 0.51850173 -2.21157797
13 N 7.0000 2.76016330 -0.14432901 0.33665789
14 O 8.0000 3.25654660 0.39940549 1.33167124
15 O 8.0000 3.37969445 -0.78695442 -0.52241730
16 N 7.0000 -1.53633959 0.07257165 -2.32110767
17 O 8.0000 -2.60559292 0.69551236 -2.29447840
18 O 8.0000 -1.09126759 -0.56151698 -3.28786935
19 N 7.0000 -1.60028625 0.05697237 2.59120012
20 O 8.0000 -0.95864795 0.01566918 3.64888989
21 O 8.0000 -2.83270395 0.11094257 2.48937628
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9556064581
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4322163049 0.3359576509 0.6974482003
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1530.3
Time prior to 1st pass: 1530.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1571890189 -1.98D+03 4.49D-05 4.91D-05 1539.3
d= 0,ls=0.0,diis 2 -884.1572013220 -1.23D-05 1.64D-05 2.92D-06 1548.1
d= 0,ls=0.0,diis 3 -884.1571989331 2.39D-06 1.46D-05 2.54D-05 1557.0
d= 0,ls=0.0,diis 4 -884.1572013670 -2.43D-06 5.06D-06 2.73D-06 1565.6
d= 0,ls=0.0,diis 5 -884.1572016360 -2.69D-07 1.56D-06 2.31D-07 1574.1
Total DFT energy = -884.157201635962
One electron energy = -3375.316841018951
Coulomb energy = 1509.959862905199
Exchange-Corr. energy = -110.755829980337
Nuclear repulsion energy = 1091.955606458127
Numeric. integr. density = 116.000017629773
Total iterative time = 43.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883517D+01
MO Center= 3.0D+00, -7.7D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.954612 15 O s 191 0.271679 18 O s
147 0.025868 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883516D+01
MO Center= -7.6D-01, -5.8D-01, -3.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.954615 18 O s 146 -0.271691 15 O s
192 0.025880 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883432D+01
MO Center= 3.3D+00, 4.0D-01, 1.3D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992386 14 O s 132 0.026915 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883430D+01
MO Center= -2.6D+00, 7.0D-01, -2.3D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992386 17 O s 177 0.026915 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883125D+01
MO Center= -9.7D-01, 1.6D-02, 3.6D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.990752 20 O s 236 -0.058991 21 O s
222 0.026759 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883125D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.990754 21 O s 221 0.059029 20 O s
237 0.026773 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425757D+01
MO Center= 2.8D+00, -1.4D-01, 3.4D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992466 13 N s 117 0.036266 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425757D+01
MO Center= -1.5D+00, 7.3D-02, -2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992466 16 N s 162 0.036266 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425532D+01
MO Center= -1.6D+00, 5.7D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036294 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001049D+01
MO Center= -6.0D-01, 4.8D-02, -9.8D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.957598 6 C s 80 0.259893 8 C s
51 0.051256 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001048D+01
MO Center= 1.1D+00, -4.0D-02, 1.0D-01, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.957658 8 C s 50 -0.260116 6 C s
81 0.051231 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000531D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053279 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000107D+01
MO Center= 6.8D-01, -4.6D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992278 7 C s 66 0.053201 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979117D+00
MO Center= -1.5D+00, 8.9D-02, 1.3D-01, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.983787 4 C s 3 -0.130327 2 C s
34 0.053282 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979116D+00
MO Center= 5.3D-01, -1.2D-02, 1.4D+00, r^2= 1.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.983789 2 C s 33 0.130343 4 C s
4 0.053312 2 C s 8 -0.025600 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935469D+00
MO Center= 1.5D+00, 4.9D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992551 9 C s 96 0.053801 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152937D+00
MO Center= 6.1D-01, -4.7D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.252115 16 N s 117 0.246645 13 N s
166 0.169221 16 N s 177 0.166257 17 O s
121 0.165313 13 N s 192 0.165827 18 O s
132 0.162626 14 O s 147 0.162220 15 O s
196 0.138142 18 O s 151 0.135148 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152832D+00
MO Center= 7.2D-01, -5.2D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.250865 13 N s 162 -0.245369 16 N s
121 0.179117 13 N s 166 -0.175428 16 N s
132 0.166080 14 O s 147 0.165937 15 O s
177 -0.162466 17 O s 192 -0.162310 18 O s
136 0.137518 14 O s 151 0.137589 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149990D+00
MO Center= -1.7D+00, 6.0D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352817 19 N s 211 0.241687 19 N s
222 0.232195 20 O s 237 0.232183 21 O s
226 0.189929 20 O s 241 0.189911 21 O s
206 -0.164253 19 N s 238 0.129922 21 O px
225 -0.109941 20 O pz 221 -0.105825 20 O s
Vector 20 Occ=2.000000D+00 E=-9.917325D-01
MO Center= 7.6D-01, -5.7D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.225628 14 O s 147 -0.226141 15 O s
192 -0.219022 18 O s 151 -0.217486 15 O s
177 0.218526 17 O s 136 0.216360 14 O s
196 -0.210667 18 O s 181 0.209582 17 O s
120 0.196922 13 N pz 163 -0.155738 16 N px
Vector 21 Occ=2.000000D+00 E=-9.916115D-01
MO Center= 6.1D-01, -5.1D-02, -1.2D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.226670 18 O s 177 -0.225172 17 O s
147 -0.219536 15 O s 132 0.218087 14 O s
196 0.216627 18 O s 181 -0.215041 17 O s
151 -0.209790 15 O s 136 0.208242 14 O s
120 0.190458 13 N pz 163 0.160298 16 N px
Vector 22 Occ=2.000000D+00 E=-9.891226D-01
MO Center= -1.8D+00, 6.1D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314520 20 O s 241 -0.314525 21 O s
222 0.312632 20 O s 237 -0.312638 21 O s
208 0.277183 19 N px 210 0.171502 19 N pz
221 -0.141317 20 O s 236 0.141320 21 O s
238 -0.128476 21 O px 225 -0.118164 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.676363D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184057 6 C s 81 0.184052 8 C s
19 0.176208 3 C s 66 0.176681 7 C s
4 0.161473 2 C s 34 0.161482 4 C s
55 0.130546 6 C s 85 0.130532 8 C s
23 0.124844 3 C s 50 -0.095532 6 C s
Vector 24 Occ=2.000000D+00 E=-7.921725D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262789 3 C s 66 -0.192602 7 C s
210 -0.163646 19 N pz 23 0.161253 3 C s
18 -0.131753 3 C s 70 -0.118689 7 C s
211 0.114719 19 N s 51 -0.110137 6 C s
81 -0.110372 8 C s 4 0.101246 2 C s
Vector 25 Occ=2.000000D+00 E=-7.873891D-01
MO Center= 2.2D-01, 1.2D-03, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227619 6 C s 81 -0.227490 8 C s
118 0.179377 13 N px 165 0.151648 16 N pz
4 -0.150370 2 C s 34 0.150279 4 C s
55 0.141102 6 C s 85 -0.141017 8 C s
50 -0.113503 6 C s 80 0.113439 8 C s
Vector 26 Occ=2.000000D+00 E=-7.154692D-01
MO Center= 5.5D-01, 3.0D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243205 9 C s 100 0.230279 9 C s
66 0.184748 7 C s 70 0.169001 7 C s
95 -0.129484 9 C s 52 0.119376 6 C px
210 -0.116843 19 N pz 211 0.115768 19 N s
118 0.110915 13 N px 84 -0.107082 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.833881D-01
MO Center= -2.2D-01, 4.5D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186974 19 N s 118 -0.176514 13 N px
210 -0.175894 19 N pz 82 0.171386 8 C px
22 0.164768 3 C pz 121 0.159519 13 N s
166 0.159463 16 N s 54 -0.152845 6 C pz
207 0.151362 19 N s 165 0.148655 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.728027D-01
MO Center= -1.1D-01, -4.2D-04, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235641 2 C s 34 -0.235678 4 C s
8 0.228528 2 C s 38 -0.228564 4 C s
20 0.170126 3 C px 121 -0.166115 13 N s
166 0.166168 16 N s 54 -0.160857 6 C pz
118 0.138891 13 N px 82 -0.133983 8 C px
Vector 29 Occ=2.000000D+00 E=-6.338725D-01
MO Center= 4.9D-01, 3.6D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277830 9 C s 96 0.246883 9 C s
211 -0.190292 19 N s 66 -0.161293 7 C s
69 -0.159319 7 C pz 52 -0.155963 6 C px
8 0.151949 2 C s 38 0.151946 4 C s
70 -0.147828 7 C s 84 0.133385 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602454D-01
MO Center= 4.8D-01, 1.5D-02, -7.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.263112 13 N s 166 -0.262713 16 N s
136 -0.239654 14 O s 181 0.239354 17 O s
67 -0.192429 7 C px 151 -0.189545 15 O s
196 0.189119 18 O s 117 0.169072 13 N s
162 -0.168806 16 N s 55 0.163141 6 C s
Vector 31 Occ=2.000000D+00 E=-5.560799D-01
MO Center= -2.1D-01, -5.9D-02, 3.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.244721 19 N s 151 0.202868 15 O s
196 0.203254 18 O s 226 -0.197757 20 O s
241 -0.197658 21 O s 121 -0.191429 13 N s
166 -0.191960 16 N s 5 0.180046 2 C px
37 -0.169343 4 C pz 19 -0.159321 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285691D-01
MO Center= -7.9D-01, 5.5D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268258 20 O s 241 0.268319 21 O s
211 -0.229556 19 N s 210 -0.187859 19 N pz
238 -0.181142 21 O px 223 0.174749 20 O px
136 0.155148 14 O s 181 0.155150 17 O s
222 0.149272 20 O s 237 0.149292 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211337D-01
MO Center= 2.9D-01, -6.2D-02, -4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182825 13 N py 164 -0.181424 16 N py
20 0.161964 3 C px 37 -0.160590 4 C pz
84 -0.158764 8 C pz 120 -0.157625 13 N pz
52 -0.148386 6 C px 5 -0.141915 2 C px
149 0.141644 15 O py 165 0.142004 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.083189D-01
MO Center= 2.6D-01, -2.1D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245452 13 N py 164 0.232213 16 N py
163 0.182875 16 N px 209 0.158917 19 N py
134 0.157233 14 O py 179 0.156336 17 O py
150 -0.151845 15 O pz 120 -0.144594 13 N pz
193 0.128508 18 O px 123 0.126662 13 N py
Vector 35 Occ=2.000000D+00 E=-5.024548D-01
MO Center= -1.4D+00, 6.4D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464346 19 N py 213 0.239832 19 N py
239 0.234822 21 O py 224 0.232248 20 O py
21 0.126808 3 C py 243 0.120336 21 O py
228 0.119093 20 O py 163 -0.077361 16 N px
119 -0.064594 13 N py 136 -0.061793 14 O s
Vector 36 Occ=2.000000D+00 E=-4.987620D-01
MO Center= 2.0D-01, 6.3D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238587 13 N px 165 0.196897 16 N pz
82 -0.182402 8 C px 7 -0.173962 2 C pz
54 -0.169269 6 C pz 136 -0.145565 14 O s
181 0.145420 17 O s 163 0.140902 16 N px
35 -0.133891 4 C px 135 -0.129751 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.931777D-01
MO Center= 1.1D-02, 8.1D-02, -4.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.192239 14 O s 181 -0.191942 17 O s
164 0.189315 16 N py 119 0.178738 13 N py
135 -0.173139 14 O pz 118 0.165532 13 N px
178 0.163710 17 O px 5 0.161179 2 C px
23 -0.161569 3 C s 165 -0.141039 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895004D-01
MO Center= 4.7D-01, -6.5D-02, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267521 13 N py 164 -0.267467 16 N py
151 0.199850 15 O s 196 -0.199837 18 O s
178 -0.176685 17 O px 136 -0.173902 14 O s
181 0.174366 17 O s 195 0.173508 18 O pz
150 -0.155126 15 O pz 135 -0.148817 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793930D-01
MO Center= 2.1D-01, -9.6D-02, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200782 15 O s 196 0.200880 18 O s
120 0.190305 13 N pz 8 -0.163674 2 C s
38 -0.163674 4 C s 35 0.158114 4 C px
7 -0.150799 2 C pz 136 -0.148128 14 O s
181 -0.148035 17 O s 195 -0.148586 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733790D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275268 20 O s 238 -0.274495 21 O px
241 0.275229 21 O s 208 0.260720 19 N px
225 -0.257012 20 O pz 210 0.161341 19 N pz
120 0.154022 13 N pz 222 -0.138968 20 O s
237 0.138945 21 O s 163 0.137138 16 N px
Vector 41 Occ=2.000000D+00 E=-4.642488D-01
MO Center= 3.3D-01, -2.1D-03, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.187127 7 C s 99 0.167039 9 C pz
120 0.155653 13 N pz 210 0.150446 19 N pz
7 0.148411 2 C pz 151 0.146863 15 O s
196 0.146775 18 O s 136 -0.136200 14 O s
181 -0.136155 17 O s 66 0.130509 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543760D-01
MO Center= -4.3D-02, 5.0D-02, 7.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.190809 13 N pz 84 -0.174001 8 C pz
163 0.168819 16 N px 238 0.165423 21 O px
37 -0.163420 4 C pz 67 0.159415 7 C px
41 -0.149154 4 C pz 52 -0.148052 6 C px
208 -0.148742 19 N px 225 0.146034 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161522D-01
MO Center= 9.0D-01, -8.7D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.321769 9 C py 68 0.246722 7 C py
110 -0.181845 10 H s 102 0.159990 9 C py
53 0.144247 6 C py 83 0.143083 8 C py
72 0.126447 7 C py 111 -0.123122 10 H s
6 0.099546 2 C py 36 0.097768 4 C py
Vector 44 Occ=2.000000D+00 E=-4.033871D-01
MO Center= -1.4D-01, 7.9D-02, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255551 4 C px 5 0.246501 2 C px
20 -0.237139 3 C px 97 0.170167 9 C px
1 0.166327 1 H s 48 -0.166337 5 H s
7 0.163050 2 C pz 37 0.147545 4 C pz
22 -0.146712 3 C pz 9 0.145967 2 C px
Vector 45 Occ=2.000000D+00 E=-3.877241D-01
MO Center= 6.2D-01, 5.7D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313374 7 C pz 99 -0.287371 9 C pz
84 -0.199603 8 C pz 67 -0.193990 7 C px
7 0.192000 2 C pz 97 0.181254 9 C px
52 0.179363 6 C px 103 -0.158345 9 C pz
35 -0.147998 4 C px 37 0.133765 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760030D-01
MO Center= 2.9D-01, -7.3D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270888 9 C py 21 -0.228838 3 C py
6 -0.210649 2 C py 36 -0.210516 4 C py
110 -0.175187 10 H s 83 -0.151091 8 C py
53 -0.149896 6 C py 102 0.138586 9 C py
25 -0.129786 3 C py 111 -0.128376 10 H s
Vector 47 Occ=2.000000D+00 E=-3.747682D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308554 9 C px 112 -0.197533 11 H s
114 0.197312 12 H s 99 0.191157 9 C pz
113 -0.159820 11 H s 115 0.159626 12 H s
84 0.152048 8 C pz 101 0.149890 9 C px
35 -0.147058 4 C px 67 -0.136045 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067032D-01
MO Center= -1.5D-01, 3.4D-02, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267456 8 C py 53 -0.265765 6 C py
6 0.246990 2 C py 36 -0.244513 4 C py
10 0.168551 2 C py 40 -0.167970 4 C py
87 0.164408 8 C py 57 -0.163129 6 C py
224 0.154293 20 O py 239 -0.154088 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007963D-01
MO Center= 7.3D-01, -7.2D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279600 15 O py 134 0.272145 14 O py
179 0.269296 17 O py 194 -0.270068 18 O py
153 -0.196694 15 O py 150 0.190905 15 O pz
193 -0.189784 18 O px 198 -0.190525 18 O py
138 0.188011 14 O py 183 0.185718 17 O py
Vector 50 Occ=2.000000D+00 E=-2.971208D-01
MO Center= 7.3D-01, -4.6D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279908 15 O py 194 0.277980 18 O py
134 0.269851 14 O py 179 -0.264058 17 O py
153 -0.194088 15 O py 198 0.193163 18 O py
135 -0.191238 14 O pz 138 0.188893 14 O py
183 -0.184571 17 O py 178 -0.167190 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951642D-01
MO Center= -1.6D+00, 5.5D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448747 20 O py 239 -0.448845 21 O py
228 0.312094 20 O py 243 -0.312192 21 O py
83 -0.097919 8 C py 53 0.097160 6 C py
6 -0.075679 2 C py 87 -0.075815 8 C py
57 0.075378 6 C py 36 0.074849 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920858D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.239281 3 C py 68 -0.211837 7 C py
148 -0.194721 15 O px 193 0.161112 18 O px
25 0.148341 3 C py 53 -0.144844 6 C py
72 -0.144769 7 C py 240 -0.145332 21 O pz
83 -0.139671 8 C py 23 -0.136902 3 C s
Vector 53 Occ=2.000000D+00 E=-2.892868D-01
MO Center= -6.3D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.259612 14 O px 180 -0.259112 17 O pz
21 0.220090 3 C py 137 0.176582 14 O px
184 -0.175108 17 O pz 68 -0.167374 7 C py
148 0.160041 15 O px 195 -0.155351 18 O pz
240 0.155755 21 O pz 25 0.152805 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790083D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328105 21 O pz 225 0.287000 20 O pz
23 0.260506 3 C s 244 0.225419 21 O pz
223 -0.223718 20 O px 133 -0.204114 14 O px
229 0.201365 20 O pz 180 0.193201 17 O pz
22 0.169515 3 C pz 238 -0.157148 21 O px
Vector 55 Occ=2.000000D+00 E=-2.772315D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305364 15 O px 133 0.274240 14 O px
180 0.234212 17 O pz 193 0.228837 18 O px
195 0.226921 18 O pz 152 0.217566 15 O px
137 0.193768 14 O px 82 0.167239 8 C px
199 0.166155 18 O pz 184 0.163821 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.639398D-01
MO Center= 6.8D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293360 18 O px 148 0.285559 15 O px
180 0.244188 17 O pz 197 -0.201447 18 O px
133 -0.199145 14 O px 150 0.195550 15 O pz
152 0.192347 15 O px 184 0.163252 17 O pz
195 -0.162563 18 O pz 68 -0.142426 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635569D-01
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469743 21 O pz 223 0.450146 20 O px
244 0.315939 21 O pz 227 0.307856 20 O px
225 -0.149726 20 O pz 8 -0.127725 2 C s
38 0.127550 4 C s 88 0.120107 8 C pz
41 -0.103306 4 C pz 9 -0.095157 2 C px
Vector 58 Occ=2.000000D+00 E=-2.583018D-01
MO Center= 5.4D-01, 2.8D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301106 17 O pz 133 0.271965 14 O px
193 -0.257274 18 O px 148 -0.213813 15 O px
184 0.203652 17 O pz 150 -0.188921 15 O pz
137 0.182530 14 O px 197 -0.173825 18 O px
134 -0.172563 14 O py 179 0.157343 17 O py
Vector 59 Occ=0.000000D+00 E=-1.507867D-01
MO Center= -5.1D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.303871 7 C py 209 0.304261 19 N py
72 0.281469 7 C py 224 -0.266204 20 O py
239 -0.266347 21 O py 228 -0.221818 20 O py
243 -0.221908 21 O py 213 0.213582 19 N py
25 0.182519 3 C py 10 -0.162093 2 C py
Vector 60 Occ=0.000000D+00 E=-1.482262D-01
MO Center= 3.2D-01, -3.4D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251153 4 C py 6 0.249116 2 C py
10 0.250195 2 C py 36 -0.249035 4 C py
119 -0.232632 13 N py 164 0.227343 16 N py
149 0.201790 15 O py 194 -0.199807 18 O py
134 0.190267 14 O py 179 -0.184919 17 O py
Vector 61 Occ=0.000000D+00 E=-1.357626D-01
MO Center= -5.4D-02, -1.2D-02, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273603 19 N py 119 0.254990 13 N py
164 0.250261 16 N py 224 -0.214432 20 O py
239 -0.214127 21 O py 123 0.210020 13 N py
168 0.208045 16 N py 213 0.204120 19 N py
70 -0.195805 7 C s 149 -0.195872 15 O py
Vector 62 Occ=0.000000D+00 E=-7.378187D-02
MO Center= 2.2D-01, 9.4D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352356 6 C py 87 -0.350949 8 C py
53 0.323497 6 C py 83 -0.323517 8 C py
10 0.296229 2 C py 40 -0.293708 4 C py
6 0.237133 2 C py 36 -0.236160 4 C py
119 0.231999 13 N py 164 -0.226015 16 N py
Vector 63 Occ=0.000000D+00 E=-6.515379D-02
MO Center= -3.7D-01, 9.1D-04, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371630 3 C py 209 -0.355546 19 N py
21 0.342978 3 C py 72 0.336161 7 C py
68 0.304270 7 C py 213 -0.285937 19 N py
57 -0.218724 6 C py 87 -0.216530 8 C py
53 -0.207564 6 C py 83 -0.205636 8 C py
Vector 64 Occ=0.000000D+00 E= 9.161119D-03
MO Center= -8.2D-02, 3.3D-02, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.774475 13 N s 166 0.774507 16 N s
211 0.673380 19 N s 55 -0.589637 6 C s
85 -0.589596 8 C s 2 0.526061 1 H s
49 0.526055 5 H s 100 0.484757 9 C s
23 -0.424021 3 C s 86 -0.333881 8 C px
Vector 65 Occ=0.000000D+00 E= 4.918928D-02
MO Center= -3.0D-02, -5.8D-02, 4.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.501521 10 H s 25 -0.487248 3 C py
10 0.447306 2 C py 40 0.443942 4 C py
87 -0.373412 8 C py 57 -0.367536 6 C py
21 -0.347504 3 C py 6 0.294298 2 C py
36 0.293778 4 C py 72 0.294158 7 C py
Vector 66 Occ=0.000000D+00 E= 6.342715D-02
MO Center= 2.4D-01, 6.7D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.812051 13 N s 166 -0.815366 16 N s
2 0.731160 1 H s 49 -0.725935 5 H s
115 0.554185 12 H s 113 -0.548902 11 H s
9 -0.379288 2 C px 39 -0.378273 4 C px
101 -0.370826 9 C px 86 -0.335676 8 C px
Vector 67 Occ=0.000000D+00 E= 6.492609D-02
MO Center= -1.7D-02, 8.0D-02, 3.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.145786 9 C s 211 -0.894385 19 N s
49 -0.543780 5 H s 58 0.544103 6 C pz
2 -0.536447 1 H s 113 -0.492420 11 H s
11 0.486011 2 C pz 115 -0.486728 12 H s
86 -0.476226 8 C px 39 -0.408932 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473394D-02
MO Center= 1.3D+00, -1.7D-01, -2.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.863403 9 C s 111 -1.248606 10 H s
113 -0.813270 11 H s 115 -0.813907 12 H s
121 -0.586421 13 N s 166 -0.587407 16 N s
70 -0.486548 7 C s 103 -0.462983 9 C pz
211 0.381741 19 N s 101 0.273683 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066069D-01
MO Center= 1.2D+00, 3.3D-01, -1.9D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196980 11 H s 115 -1.196069 12 H s
101 0.893633 9 C px 55 0.774439 6 C s
85 -0.774298 8 C s 103 0.553675 9 C pz
121 0.541253 13 N s 166 -0.540514 16 N s
11 -0.318470 2 C pz 97 0.287490 9 C px
Vector 70 Occ=0.000000D+00 E= 1.163021D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.300503 1 H s 49 1.299728 5 H s
39 1.066454 4 C px 26 1.041157 3 C pz
211 -0.993259 19 N s 11 -0.898594 2 C pz
73 0.761789 7 C pz 86 0.699423 8 C px
24 -0.642890 3 C px 100 0.623746 9 C s
Vector 71 Occ=0.000000D+00 E= 1.290698D-01
MO Center= 1.3D+00, -2.2D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.309792 10 H s 102 1.172660 9 C py
113 -0.887002 11 H s 115 -0.887961 12 H s
70 0.742085 7 C s 98 0.414296 9 C py
72 -0.374863 7 C py 23 0.355032 3 C s
8 -0.280404 2 C s 38 -0.279193 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351430D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.205274 1 H s 49 -1.205971 5 H s
8 -1.101538 2 C s 38 1.101706 4 C s
55 -0.774064 6 C s 85 0.773445 8 C s
121 -0.771571 13 N s 166 0.772507 16 N s
39 -0.580794 4 C px 9 -0.432928 2 C px
Vector 73 Occ=0.000000D+00 E= 1.517710D-01
MO Center= 5.6D-01, 4.6D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.884021 7 C s 23 1.493593 3 C s
103 -0.954322 9 C pz 100 -0.865177 9 C s
55 -0.782892 6 C s 85 -0.783846 8 C s
41 -0.610802 4 C pz 111 -0.596604 10 H s
101 0.573507 9 C px 9 0.558283 2 C px
Vector 74 Occ=0.000000D+00 E= 1.803105D-01
MO Center= 3.3D-01, 1.9D-02, -5.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.835561 13 N s 166 -0.835319 16 N s
122 0.723965 13 N px 136 -0.682425 14 O s
181 0.682025 17 O s 24 0.658269 3 C px
169 0.541633 16 N pz 8 -0.533905 2 C s
38 0.534301 4 C s 167 0.521807 16 N px
Vector 75 Occ=0.000000D+00 E= 1.837995D-01
MO Center= -1.5D+00, 6.6D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.166027 19 N s 214 0.983981 19 N pz
70 0.911440 7 C s 226 -0.850981 20 O s
241 -0.851217 21 O s 26 0.777935 3 C pz
242 -0.613387 21 O px 212 -0.607929 19 N px
227 0.532952 20 O px 9 -0.502905 2 C px
Vector 76 Occ=0.000000D+00 E= 1.927204D-01
MO Center= 8.0D-01, -2.0D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.115739 9 C s 122 0.733311 13 N px
8 0.726516 2 C s 38 0.727207 4 C s
121 0.703598 13 N s 166 0.704023 16 N s
58 -0.656603 6 C pz 169 -0.653911 16 N pz
151 -0.613714 15 O s 196 -0.614529 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026686D-01
MO Center= -1.8D-01, 8.8D-02, 3.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153085 2 C pz 55 -1.111457 6 C s
58 -1.112845 6 C pz 85 1.112743 8 C s
86 -1.065976 8 C px 39 0.938275 4 C px
8 -0.696690 2 C s 38 0.695397 4 C s
41 -0.696117 4 C pz 2 -0.677765 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107787D-01
MO Center= 3.5D-01, 1.7D-02, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.841716 7 C pz 100 1.690701 9 C s
23 1.608856 3 C s 103 1.258563 9 C pz
71 -1.137556 7 C px 55 -1.013547 6 C s
85 -1.012992 8 C s 86 0.943013 8 C px
9 0.903138 2 C px 58 -0.907310 6 C pz
Vector 79 Occ=0.000000D+00 E= 2.400397D-01
MO Center= 2.0D-01, 2.2D-02, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.165370 6 C s 85 -2.164286 8 C s
71 1.231902 7 C px 41 0.846569 4 C pz
24 0.799207 3 C px 73 0.761202 7 C pz
9 0.649218 2 C px 101 -0.634407 9 C px
11 -0.592353 2 C pz 113 -0.555129 11 H s
Vector 80 Occ=0.000000D+00 E= 2.520873D-01
MO Center= -8.1D-05, 6.0D-03, 8.5D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.882230 3 C s 55 -1.064073 6 C s
85 -1.065155 8 C s 41 -0.990155 4 C pz
9 0.838725 2 C px 70 -0.748882 7 C s
88 -0.700638 8 C pz 56 0.683577 6 C px
167 0.608876 16 N px 136 0.592891 14 O s
Vector 81 Occ=0.000000D+00 E= 2.639381D-01
MO Center= -6.2D-02, -9.2D-03, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.833627 13 N pz 212 -0.813058 19 N px
167 0.704913 16 N px 136 -0.682644 14 O s
181 0.682932 17 O s 151 0.644912 15 O s
196 -0.645013 18 O s 226 0.635953 20 O s
241 -0.635897 21 O s 168 -0.577678 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553839D-01
MO Center= 2.7D-01, 5.9D-02, -5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.599794 4 C s 8 3.488922 2 C s
23 -2.959418 3 C s 55 -2.879232 6 C s
85 -2.852628 8 C s 39 2.690783 4 C px
26 2.638184 3 C pz 86 2.625161 8 C px
11 -2.500838 2 C pz 58 -2.451680 6 C pz
Vector 83 Occ=0.000000D+00 E= 3.555658D-01
MO Center= -1.1D-01, 8.3D-02, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.390118 4 C pz 9 3.222311 2 C px
24 3.233814 3 C px 88 -2.887643 8 C pz
71 -2.662494 7 C px 56 -2.623850 6 C px
73 -1.945352 7 C pz 26 1.715548 3 C pz
58 1.347434 6 C pz 11 -1.135307 2 C pz
Vector 84 Occ=0.000000D+00 E= 3.666941D-01
MO Center= 3.2D-01, -3.4D-03, -5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.435648 7 C s 56 -2.209875 6 C px
73 1.920392 7 C pz 88 1.821746 8 C pz
23 -1.485728 3 C s 86 1.327092 8 C px
71 -1.193439 7 C px 169 -0.933553 16 N pz
9 -0.907823 2 C px 124 -0.893774 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.720448D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496141 2 C s 38 -2.497870 4 C s
88 -1.423871 8 C pz 24 -1.356191 3 C px
58 1.350507 6 C pz 71 -1.320626 7 C px
212 1.060315 19 N px 56 -0.909026 6 C px
26 -0.840178 3 C pz 39 -0.835625 4 C px
Vector 86 Occ=0.000000D+00 E= 4.151031D-01
MO Center= 8.8D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411112 7 C py 6 0.408722 2 C py
36 0.408639 4 C py 53 0.392388 6 C py
83 0.392858 8 C py 21 0.359731 3 C py
70 0.345441 7 C s 40 -0.306352 4 C py
87 -0.305342 8 C py 10 -0.301081 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258837D-01
MO Center= 3.7D-02, 2.2D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.028647 7 C s 73 0.572714 7 C pz
55 0.531205 6 C s 85 0.530388 8 C s
122 0.524770 13 N px 86 0.506095 8 C px
23 0.496153 3 C s 169 -0.496856 16 N pz
51 -0.490880 6 C s 81 -0.490661 8 C s
Vector 88 Occ=0.000000D+00 E= 4.332237D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.288180 8 C px 55 1.226412 6 C s
58 -1.231270 6 C pz 85 -1.222484 8 C s
122 -1.064132 13 N px 169 -0.902447 16 N pz
167 -0.582346 16 N px 101 -0.440938 9 C px
56 -0.430144 6 C px 71 0.406545 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365218D-01
MO Center= -8.0D-01, -8.2D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.785383 3 C pz 214 1.256907 19 N pz
24 -1.104603 3 C px 23 0.894277 3 C s
8 0.855736 2 C s 38 0.857905 4 C s
212 -0.777291 19 N px 85 -0.673038 8 C s
55 -0.667927 6 C s 39 0.626041 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602688D-01
MO Center= 4.8D-01, 1.5D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.848730 9 C py 98 -0.418689 9 C py
21 0.387999 3 C py 68 -0.348785 7 C py
10 -0.316212 2 C py 110 0.311579 10 H s
36 0.304127 4 C py 40 -0.303830 4 C py
6 0.301088 2 C py 25 -0.290060 3 C py
Vector 91 Occ=0.000000D+00 E= 4.739085D-01
MO Center= 3.6D-01, -6.8D-02, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.103972 2 C s 38 1.104578 4 C s
11 -0.987177 2 C pz 55 -0.960122 6 C s
85 -0.960849 8 C s 39 0.840246 4 C px
70 0.818394 7 C s 86 0.808245 8 C px
26 0.761033 3 C pz 58 -0.692344 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856852D-01
MO Center= -1.2D-01, -2.3D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589264 2 C py 40 -0.589904 4 C py
6 -0.530669 2 C py 36 0.528131 4 C py
53 0.377079 6 C py 83 -0.374797 8 C py
168 -0.352436 16 N py 123 0.339213 13 N py
88 -0.331976 8 C pz 58 0.298065 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.065908D-01
MO Center= 1.7D-01, -9.7D-03, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.504552 6 C px 88 1.318213 8 C pz
9 -1.007975 2 C px 41 -0.940873 4 C pz
71 0.920232 7 C px 101 -0.831515 9 C px
24 -0.752398 3 C px 86 0.747408 8 C px
8 0.671131 2 C s 38 -0.670028 4 C s
Vector 94 Occ=0.000000D+00 E= 5.313456D-01
MO Center= -7.4D-02, -5.7D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.002735 3 C s 55 0.765739 6 C s
85 0.766902 8 C s 70 -0.719174 7 C s
8 -0.535032 2 C s 38 -0.535489 4 C s
82 -0.498179 8 C px 54 0.454859 6 C pz
22 -0.442591 3 C pz 102 -0.364105 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358658D-01
MO Center= -3.4D-01, 1.9D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.480200 7 C px 88 1.177843 8 C pz
56 1.094538 6 C px 73 0.915895 7 C pz
24 -0.910147 3 C px 101 -0.751637 9 C px
9 -0.588020 2 C px 41 -0.572151 4 C pz
26 -0.562920 3 C pz 103 -0.465659 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.386548D-01
MO Center= -1.5D-01, 1.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.719083 9 C py 25 0.536121 3 C py
57 -0.485228 6 C py 87 -0.480466 8 C py
21 -0.476724 3 C py 23 0.429141 3 C s
213 0.410847 19 N py 209 -0.393589 19 N py
70 -0.355517 7 C s 83 0.356085 8 C py
Vector 97 Occ=0.000000D+00 E= 5.564025D-01
MO Center= 7.3D-02, -7.7D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.672755 2 C py 40 -0.661766 4 C py
55 -0.643640 6 C s 85 0.643473 8 C s
87 -0.629320 8 C py 57 0.616815 6 C py
71 -0.419286 7 C px 36 0.400298 4 C py
53 -0.393390 6 C py 6 -0.389587 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717382D-01
MO Center= 2.0D-01, 5.5D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926513 3 C py 168 -0.921637 16 N py
123 -0.887239 13 N py 10 -0.727881 2 C py
40 -0.718872 4 C py 124 -0.672863 13 N pz
70 0.661999 7 C s 72 0.598832 7 C py
167 0.579200 16 N px 151 -0.551221 15 O s
Vector 99 Occ=0.000000D+00 E= 6.060452D-01
MO Center= 8.3D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.600646 7 C px 56 1.671593 6 C px
101 -1.669398 9 C px 73 1.607029 7 C pz
88 1.566691 8 C pz 85 -1.196372 8 C s
55 1.188678 6 C s 103 -1.031435 9 C pz
9 -0.895432 2 C px 24 -0.883174 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085598D-01
MO Center= 1.5D-01, 4.3D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.604809 3 C s 41 -1.236230 4 C pz
70 -1.222543 7 C s 9 1.150338 2 C px
56 1.062418 6 C px 169 0.933427 16 N pz
122 -0.927039 13 N px 88 -0.899760 8 C pz
55 -0.706023 6 C s 214 0.700885 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.276403D-01
MO Center= 5.1D-01, 6.0D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -0.999228 13 N px 24 0.942277 3 C px
71 0.842647 7 C px 58 -0.821231 6 C pz
167 -0.810479 16 N px 9 0.768429 2 C px
86 -0.731619 8 C px 169 -0.699763 16 N pz
41 0.660249 4 C pz 55 0.628307 6 C s
Vector 102 Occ=0.000000D+00 E= 6.305009D-01
MO Center= -1.4D-01, 1.2D-01, 2.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.305576 7 C s 88 0.997161 8 C pz
56 -0.971611 6 C px 102 0.801630 9 C py
55 0.730546 6 C s 85 0.730451 8 C s
168 -0.726815 16 N py 41 0.707750 4 C pz
123 -0.708014 13 N py 8 -0.699026 2 C s
Vector 103 Occ=0.000000D+00 E= 6.337359D-01
MO Center= -5.5D-01, -7.0D-02, 8.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.792363 19 N s 214 0.795320 19 N pz
103 -0.698737 9 C pz 73 -0.634126 7 C pz
11 -0.582125 2 C pz 70 0.579462 7 C s
39 0.553955 4 C px 212 -0.499365 19 N px
101 0.444408 9 C px 26 0.410654 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.526922D-01
MO Center= 7.3D-01, -4.0D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.577759 7 C pz 103 1.240481 9 C pz
71 -0.981624 7 C px 101 -0.770299 9 C px
56 -0.755805 6 C px 88 0.750253 8 C pz
55 -0.709232 6 C s 85 -0.709215 8 C s
211 0.544298 19 N s 66 0.524890 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862321D-01
MO Center= -3.7D-01, -5.0D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.805029 2 C s 38 -1.808178 4 C s
24 -1.794877 3 C px 212 1.665712 19 N px
39 -1.340034 4 C px 58 1.332303 6 C pz
124 1.272761 13 N pz 26 -1.112239 3 C pz
88 -1.100971 8 C pz 168 -1.072898 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915161D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.700044 7 C s 88 2.513614 8 C pz
56 -2.427257 6 C px 124 -1.650046 13 N pz
8 -1.609970 2 C s 38 -1.607609 4 C s
211 1.417455 19 N s 167 1.331263 16 N px
11 1.309283 2 C pz 41 1.246054 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996784D-01
MO Center= -4.5D-01, 5.4D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.087033 3 C px 212 -1.670993 19 N px
26 1.291013 3 C pz 9 1.116464 2 C px
214 -1.033911 19 N pz 41 0.961064 4 C pz
8 -0.947861 2 C s 38 0.947501 4 C s
168 -0.937488 16 N py 123 0.922152 13 N py
Vector 108 Occ=0.000000D+00 E= 7.043188D-01
MO Center= -2.1D-01, -5.5D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.374299 3 C py 72 -1.293406 7 C py
23 -1.237677 3 C s 40 -0.903585 4 C py
57 0.906458 6 C py 10 -0.871506 2 C py
87 0.861960 8 C py 70 0.759301 7 C s
41 0.724535 4 C pz 102 0.695819 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141378D-01
MO Center= -4.9D-02, -1.0D-01, 7.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.876567 7 C py 87 0.856329 8 C py
57 0.835743 6 C py 102 0.765405 9 C py
213 0.727068 19 N py 55 0.622012 6 C s
85 0.619236 8 C s 25 -0.607606 3 C py
111 0.607256 10 H s 123 -0.516461 13 N py
Vector 110 Occ=0.000000D+00 E= 7.183450D-01
MO Center= 1.5D-01, 1.4D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.667712 8 C pz 24 1.584227 3 C px
56 -1.458510 6 C px 41 1.139369 4 C pz
11 -0.981856 2 C pz 26 0.964131 3 C pz
124 0.963107 13 N pz 55 0.917169 6 C s
85 -0.892398 8 C s 58 0.823050 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191086D-01
MO Center= -7.1D-01, 4.1D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.602348 3 C s 39 -2.732056 4 C px
11 2.133192 2 C pz 86 -2.001444 8 C px
70 -1.881846 7 C s 9 1.844567 2 C px
73 -1.852923 7 C pz 85 1.684937 8 C s
55 1.668174 6 C s 2 -1.576426 1 H s
Vector 112 Occ=0.000000D+00 E= 7.335614D-01
MO Center= 4.7D-01, -5.2D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.210952 6 C s 85 -2.208459 8 C s
71 1.763864 7 C px 8 -1.574284 2 C s
38 1.572806 4 C s 88 1.389693 8 C pz
24 1.128776 3 C px 124 -1.096832 13 N pz
73 1.090640 7 C pz 56 1.042555 6 C px
Vector 113 Occ=0.000000D+00 E= 7.578151D-01
MO Center= 9.0D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.537261 6 C s 85 1.513603 8 C s
11 1.253703 2 C pz 39 -1.081900 4 C px
26 -1.064512 3 C pz 211 0.914533 19 N s
70 -0.888006 7 C s 102 -0.838634 9 C py
124 0.820482 13 N pz 111 -0.778382 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600119D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.720525 2 C px 85 -1.709833 8 C s
55 1.689391 6 C s 212 1.306778 19 N px
41 1.282520 4 C pz 121 1.276513 13 N s
39 1.265048 4 C px 166 -1.268894 16 N s
49 1.161701 5 H s 2 -1.151899 1 H s
Vector 115 Occ=0.000000D+00 E= 7.861760D-01
MO Center= 6.2D-02, 1.4D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.243994 2 C pz 55 2.198696 6 C s
85 2.200817 8 C s 39 -2.158446 4 C px
26 -1.796277 3 C pz 211 1.429141 19 N s
2 -1.260848 1 H s 49 -1.261368 5 H s
86 -1.233627 8 C px 58 1.196204 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.990472D-01
MO Center= 6.1D-01, -4.2D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.790602 3 C px 55 0.685471 6 C s
85 -0.682074 8 C s 121 -0.662763 13 N s
166 0.664807 16 N s 11 -0.575089 2 C pz
183 0.554447 17 O py 153 0.548493 15 O py
198 -0.547307 18 O py 138 -0.521613 14 O py
Vector 117 Occ=0.000000D+00 E= 8.117315D-01
MO Center= 3.2D-01, -9.8D-02, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.772195 3 C s 39 -1.647324 4 C px
86 -1.632362 8 C px 73 -1.572503 7 C pz
11 1.295488 2 C pz 58 1.252253 6 C pz
56 1.220189 6 C px 70 -1.193380 7 C s
26 -1.144274 3 C pz 9 1.073272 2 C px
Vector 118 Occ=0.000000D+00 E= 8.235475D-01
MO Center= 9.1D-02, 2.6D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.902421 3 C s 70 -1.835779 7 C s
56 1.233805 6 C px 88 -1.215328 8 C pz
9 1.017113 2 C px 41 -0.941478 4 C pz
111 0.889702 10 H s 73 -0.688161 7 C pz
211 0.600399 19 N s 242 -0.555444 21 O px
Vector 119 Occ=0.000000D+00 E= 8.435763D-01
MO Center= 6.0D-01, 1.2D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.138304 3 C px 55 1.916400 6 C s
85 -1.915167 8 C s 41 1.748172 4 C pz
9 1.649021 2 C px 26 1.322822 3 C pz
8 -1.295688 2 C s 38 1.292216 4 C s
124 -1.015559 13 N pz 167 -0.942602 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573714D-01
MO Center= 2.0D-01, -8.0D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.655652 7 C s 100 -1.555287 9 C s
23 -1.217229 3 C s 88 0.931023 8 C pz
8 -0.851431 2 C s 38 -0.853585 4 C s
58 0.819358 6 C pz 56 -0.644612 6 C px
41 0.640715 4 C pz 66 -0.622003 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641968D-01
MO Center= -1.3D+00, 6.3D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709136 20 O py 243 -0.708286 21 O py
224 -0.580148 20 O py 239 0.579693 21 O py
85 -0.339212 8 C s 55 0.337000 6 C s
123 0.330842 13 N py 168 -0.325540 16 N py
88 -0.301122 8 C pz 56 -0.276621 6 C px
Vector 122 Occ=0.000000D+00 E= 8.777845D-01
MO Center= 2.5D-01, 6.2D-02, -4.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.394006 2 C s 38 -1.365252 4 C s
56 -0.862047 6 C px 88 -0.835366 8 C pz
71 -0.685231 7 C px 34 0.645092 4 C s
4 -0.637693 2 C s 121 -0.552115 13 N s
166 0.552214 16 N s 11 -0.539507 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.786880D-01
MO Center= 5.4D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.191242 7 C s 100 -1.110245 9 C s
124 -1.088230 13 N pz 23 1.057024 3 C s
136 0.915496 14 O s 168 -0.918742 16 N py
181 0.900358 17 O s 167 0.894786 16 N px
123 -0.880640 13 N py 88 0.831105 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.910286D-01
MO Center= 2.3D-01, -1.0D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.219226 8 C pz 56 1.776984 6 C px
71 1.695034 7 C px 58 -1.359058 6 C pz
8 -1.179547 2 C s 38 1.175888 4 C s
11 1.092690 2 C pz 73 1.046379 7 C pz
124 -1.004109 13 N pz 168 0.988917 16 N py
Vector 125 Occ=0.000000D+00 E= 8.921052D-01
MO Center= 8.0D-01, -6.3D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.222655 3 C s 100 1.124339 9 C s
9 0.930115 2 C px 70 0.878283 7 C s
41 -0.822810 4 C pz 113 -0.816457 11 H s
115 -0.811263 12 H s 181 0.633740 17 O s
136 0.622735 14 O s 103 -0.612494 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118713D-01
MO Center= -8.1D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.638460 19 N s 23 1.347775 3 C s
41 -0.936350 4 C pz 85 -0.938069 8 C s
55 -0.897901 6 C s 241 -0.824709 21 O s
226 -0.809050 20 O s 9 0.733797 2 C px
73 0.716088 7 C pz 227 0.600826 20 O px
Vector 127 Occ=0.000000D+00 E= 9.123589D-01
MO Center= -1.2D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.013800 7 C px 88 2.730727 8 C pz
56 2.119545 6 C px 58 -1.856461 6 C pz
73 1.847879 7 C pz 11 1.598411 2 C pz
41 -1.558488 4 C pz 24 -1.162810 3 C px
55 1.136873 6 C s 85 -1.103430 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220743D-01
MO Center= -1.6D+00, -1.2D-02, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.148903 19 N py 243 -0.935307 21 O py
228 -0.917969 20 O py 55 0.737589 6 C s
85 0.739095 8 C s 11 0.625340 2 C pz
239 0.532338 21 O py 224 0.526683 20 O py
25 -0.491697 3 C py 39 -0.492459 4 C px
Vector 129 Occ=0.000000D+00 E= 9.601216D-01
MO Center= 3.5D-01, 2.5D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.375914 9 C s 11 -1.001390 2 C pz
39 0.936560 4 C px 214 0.790312 19 N pz
124 0.745737 13 N pz 55 -0.720778 6 C s
85 -0.720521 8 C s 121 -0.704154 13 N s
166 -0.705019 16 N s 151 0.694167 15 O s
Vector 130 Occ=0.000000D+00 E= 9.814192D-01
MO Center= -4.7D-01, 1.7D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.923987 7 C s 86 1.628383 8 C px
39 1.592472 4 C px 26 1.451078 3 C pz
73 1.427518 7 C pz 11 -1.315725 2 C pz
100 -1.265980 9 C s 58 -1.252372 6 C pz
55 -1.220009 6 C s 85 -1.220616 8 C s
Vector 131 Occ=0.000000D+00 E= 9.911984D-01
MO Center= 3.1D-01, 1.7D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.077333 9 C s 122 0.977155 13 N px
169 -0.786293 16 N pz 226 0.782923 20 O s
241 0.782849 21 O s 214 -0.761121 19 N pz
11 0.752011 2 C pz 96 -0.752436 9 C s
39 -0.667322 4 C px 113 -0.639844 11 H s
Vector 132 Occ=0.000000D+00 E= 9.941298D-01
MO Center= 4.6D-01, -1.3D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.767264 6 C s 85 -2.766967 8 C s
71 1.996865 7 C px 73 1.236548 7 C pz
88 0.819747 8 C pz 58 -0.719993 6 C pz
51 -0.596536 6 C s 81 0.597337 8 C s
56 0.553304 6 C px 9 0.539233 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002634D+00
MO Center= -2.3D-01, 2.5D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.502295 2 C pz 8 1.490692 2 C s
38 -1.489672 4 C s 55 -1.396252 6 C s
85 1.394176 8 C s 39 1.225238 4 C px
2 -1.183614 1 H s 49 1.185299 5 H s
24 -1.151320 3 C px 41 -0.918465 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.021905D+00
MO Center= 4.2D-01, -1.0D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.435399 8 C pz 56 2.029034 6 C px
71 1.566812 7 C px 121 1.392002 13 N s
58 -1.380229 6 C pz 166 -1.386941 16 N s
8 -1.125226 2 C s 38 1.126970 4 C s
151 -1.058920 15 O s 196 1.060016 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027324D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.432094 3 C s 39 -1.085269 4 C px
58 1.061290 6 C pz 9 0.978642 2 C px
100 -0.924431 9 C s 86 -0.905728 8 C px
70 0.791342 7 C s 8 -0.777181 2 C s
38 -0.777019 4 C s 11 0.721039 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.037926D+00
MO Center= 5.1D-01, -1.2D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.638538 9 C s 73 2.269221 7 C pz
23 -1.810377 3 C s 56 -1.814459 6 C px
71 -1.446708 7 C px 86 1.413421 8 C px
88 1.346999 8 C pz 70 1.243256 7 C s
169 -0.927734 16 N pz 102 0.847190 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046264D+00
MO Center= 9.6D-02, 5.5D-02, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.548970 8 C pz 71 2.524133 7 C px
56 2.114091 6 C px 8 -1.897124 2 C s
38 1.894880 4 C s 73 1.574966 7 C pz
58 -1.424586 6 C pz 169 1.080162 16 N pz
122 1.023156 13 N px 41 -0.848867 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065194D+00
MO Center= 3.9D-01, -1.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.456046 2 C s 38 -1.462128 4 C s
121 1.364344 13 N s 166 -1.364611 16 N s
167 1.089438 16 N px 55 1.005806 6 C s
85 -1.006040 8 C s 136 -1.003149 14 O s
181 1.005603 17 O s 71 0.941849 7 C px
Vector 139 Occ=0.000000D+00 E= 1.087144D+00
MO Center= 5.0D-01, -8.8D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.252477 7 C s 8 -3.313997 2 C s
38 -3.325321 4 C s 88 2.922497 8 C pz
56 -2.390968 6 C px 58 1.763083 6 C pz
23 1.666715 3 C s 73 -1.217910 7 C pz
100 -1.218114 9 C s 196 -1.211912 18 O s
Vector 140 Occ=0.000000D+00 E= 1.090111D+00
MO Center= -6.5D-02, -6.5D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.118414 13 N s 166 -1.105372 16 N s
58 -0.869560 6 C pz 86 -0.868852 8 C px
8 -0.739892 2 C s 38 0.690629 4 C s
151 -0.684238 15 O s 196 0.665697 18 O s
136 -0.608289 14 O s 181 0.608049 17 O s
Vector 141 Occ=0.000000D+00 E= 1.102185D+00
MO Center= -1.1D-01, 9.2D-02, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.281772 8 C px 121 -2.225820 13 N s
166 -2.224952 16 N s 122 1.884813 13 N px
58 -1.748586 6 C pz 169 -1.604268 16 N pz
56 -1.595523 6 C px 214 1.416409 19 N pz
55 1.259927 6 C s 85 1.259609 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159583D+00
MO Center= -4.4D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -5.305800 8 C pz 56 -5.069316 6 C px
41 4.824725 4 C pz 24 4.345759 3 C px
9 4.076566 2 C px 71 -3.698727 7 C px
26 2.681418 3 C pz 11 -2.595158 2 C pz
73 -2.300238 7 C pz 58 1.756336 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.164118D+00
MO Center= -2.6D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.755250 3 C s 85 -2.134559 8 C s
55 -2.109562 6 C s 121 1.699644 13 N s
166 1.671056 16 N s 214 1.675128 19 N pz
9 1.537995 2 C px 73 1.358260 7 C pz
211 -1.335388 19 N s 41 -1.321945 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.180971D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.009823 7 C px 88 2.892405 8 C pz
55 2.796456 6 C s 85 -2.797573 8 C s
58 -2.726427 6 C pz 121 2.601051 13 N s
166 -2.603585 16 N s 56 1.869606 6 C px
73 1.861147 7 C pz 9 -1.759107 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184200D+00
MO Center= -1.1D+00, 2.2D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.296030 3 C s 55 -0.912668 6 C s
85 -0.885767 8 C s 211 -0.785536 19 N s
70 0.777404 7 C s 219 -0.738518 19 N dyz
214 0.680384 19 N pz 73 0.666319 7 C pz
9 0.630088 2 C px 31 0.632495 3 C dyz
Vector 146 Occ=0.000000D+00 E= 1.218187D+00
MO Center= 1.9D-01, 6.2D-02, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.354013 13 N s 166 -2.352510 16 N s
23 2.234798 3 C s 70 1.892354 7 C s
136 1.874533 14 O s 181 1.874260 17 O s
8 -1.839826 2 C s 38 -1.844073 4 C s
73 1.674120 7 C pz 151 1.549029 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248382D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.718354 3 C px 8 4.331584 2 C s
38 -4.331488 4 C s 26 -2.917295 3 C pz
41 -1.784298 4 C pz 9 -1.751124 2 C px
212 1.570861 19 N px 55 0.987326 6 C s
85 -0.989908 8 C s 214 0.973643 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276630D+00
MO Center= -2.9D-02, 7.8D-03, 4.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.473460 6 C s 85 2.473978 8 C s
39 2.272663 4 C px 56 -2.027876 6 C px
86 -1.999638 8 C px 121 1.970427 13 N s
166 -1.974283 16 N s 11 1.822637 2 C pz
9 1.466352 2 C px 8 -1.393700 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287681D+00
MO Center= -1.1D+00, 4.0D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.186583 8 C px 8 1.132271 2 C s
38 -1.131148 4 C s 121 -0.968390 13 N s
166 0.969378 16 N s 58 0.922301 6 C pz
39 -0.876540 4 C px 56 0.824276 6 C px
55 0.767058 6 C s 85 -0.767742 8 C s
Vector 150 Occ=0.000000D+00 E= 1.298167D+00
MO Center= 1.5D-01, 8.2D-03, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.152353 9 C s 211 -2.552934 19 N s
23 2.249587 3 C s 26 1.958151 3 C pz
73 1.963421 7 C pz 151 1.258950 15 O s
196 1.257691 18 O s 71 -1.217320 7 C px
24 -1.207399 3 C px 214 1.207656 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320353D+00
MO Center= 2.9D-01, 3.0D-02, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.542201 19 N s 26 -1.940657 3 C pz
39 -1.237156 4 C px 24 1.193362 3 C px
11 1.040005 2 C pz 9 0.692798 2 C px
88 -0.663957 8 C pz 56 0.623431 6 C px
226 -0.612548 20 O s 241 -0.612368 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332717D+00
MO Center= 2.5D-01, 7.7D-02, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.977777 2 C s 38 -2.984992 4 C s
24 -1.795649 3 C px 56 -1.523274 6 C px
88 -1.432593 8 C pz 166 -1.314516 16 N s
55 1.294233 6 C s 121 1.284988 13 N s
85 -1.264429 8 C s 26 -1.119532 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335435D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.531710 7 C s 85 -1.590669 8 C s
55 -1.570736 6 C s 121 1.542932 13 N s
166 1.516238 16 N s 136 -1.441781 14 O s
181 -1.445997 17 O s 88 1.135032 8 C pz
100 1.000428 9 C s 58 0.908698 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341719D+00
MO Center= -6.6D-01, 6.0D-02, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.960014 2 C s 38 -0.961520 4 C s
58 0.730521 6 C pz 86 0.622884 8 C px
43 0.588700 4 C dxy 28 -0.572284 3 C dxy
13 0.556954 2 C dxy 24 -0.433116 3 C px
216 0.411858 19 N dxy 75 0.390828 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382298D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.331873 7 C s 26 -4.100029 3 C pz
211 3.660635 19 N s 56 -2.996403 6 C px
24 2.539523 3 C px 73 2.527732 7 C pz
88 2.295602 8 C pz 8 -2.160876 2 C s
38 -2.156586 4 C s 86 2.147724 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393562D+00
MO Center= 1.4D-01, -3.6D-02, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.864106 2 C s 38 -3.864686 4 C s
24 -3.056307 3 C px 136 1.925024 14 O s
181 -1.924516 17 O s 9 -1.890064 2 C px
26 -1.894503 3 C pz 121 -1.843497 13 N s
166 1.838866 16 N s 58 1.632837 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433384D+00
MO Center= 4.5D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.765178 8 C px 58 3.257771 6 C pz
151 -2.447482 15 O s 196 2.447857 18 O s
8 2.238118 2 C s 38 -2.238078 4 C s
122 2.037594 13 N px 56 1.937027 6 C px
169 1.864259 16 N pz 39 -1.827869 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456767D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.253443 3 C s 211 -3.227271 19 N s
226 2.837501 20 O s 241 2.836072 21 O s
100 -2.567705 9 C s 9 1.777354 2 C px
41 -1.687926 4 C pz 73 -1.648023 7 C pz
8 -1.573765 2 C s 38 -1.569202 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493215D+00
MO Center= 2.9D-01, 2.1D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.319986 8 C pz 124 -2.914139 13 N pz
136 2.825852 14 O s 181 -2.820033 17 O s
58 -2.589899 6 C pz 8 -2.542434 2 C s
38 2.540670 4 C s 167 -2.511183 16 N px
56 2.401353 6 C px 151 -2.368503 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503499D+00
MO Center= 5.8D-01, 8.8D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.231630 9 C s 73 3.104582 7 C pz
70 -2.884790 7 C s 136 -2.739542 14 O s
181 -2.743411 17 O s 58 -2.525686 6 C pz
86 1.941619 8 C px 71 -1.927896 7 C px
167 -1.832061 16 N px 88 -1.741054 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541291D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.832672 7 C s 56 -3.466269 6 C px
88 2.965588 8 C pz 73 2.341714 7 C pz
151 -2.329110 15 O s 196 -2.326258 18 O s
55 -2.121018 6 C s 85 -2.119952 8 C s
124 -2.024467 13 N pz 86 1.809890 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565190D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.643538 3 C s 100 1.919274 9 C s
211 -1.875589 19 N s 8 -1.513407 2 C s
38 -1.512813 4 C s 226 1.270489 20 O s
241 1.270028 21 O s 73 1.131958 7 C pz
70 -1.088716 7 C s 26 -0.865811 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595966D+00
MO Center= -1.2D+00, 6.3D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.980821 3 C px 212 -5.161874 19 N px
8 -5.017753 2 C s 38 5.010210 4 C s
226 4.697858 20 O s 241 -4.697867 21 O s
26 3.698134 3 C pz 214 -3.193297 19 N pz
9 2.270889 2 C px 41 2.168184 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603554D+00
MO Center= -1.2D+00, 6.9D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.931472 4 C s 8 0.908901 2 C s
249 -0.804055 21 O dyz 231 0.690817 20 O dxy
25 -0.655110 3 C py 23 -0.606033 3 C s
88 -0.605233 8 C pz 136 -0.548389 14 O s
181 -0.551084 17 O s 31 -0.487748 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616359D+00
MO Center= 6.8D-02, 4.8D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.767665 2 C s 38 4.756213 4 C s
55 -4.248081 6 C s 85 -4.242845 8 C s
23 -3.757943 3 C s 58 -2.951507 6 C pz
11 -2.717667 2 C pz 39 2.712277 4 C px
86 2.415414 8 C px 26 2.009225 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619813D+00
MO Center= 7.4D-02, -1.6D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.057061 3 C px 38 0.966507 4 C s
8 -0.887515 2 C s 26 0.677702 3 C pz
212 -0.521298 19 N px 71 0.477112 7 C px
44 -0.362513 4 C dxz 85 -0.354527 8 C s
156 -0.349121 15 O dxy 9 0.339903 2 C px
Vector 167 Occ=0.000000D+00 E= 1.625800D+00
MO Center= 9.4D-02, 3.3D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.718919 19 N s 55 1.573980 6 C s
85 1.572125 8 C s 73 -1.433679 7 C pz
100 -1.358836 9 C s 70 -1.253033 7 C s
136 -1.107675 14 O s 181 -1.106986 17 O s
23 1.015553 3 C s 86 -0.949125 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649416D+00
MO Center= -3.9D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.210904 3 C px 8 -1.447782 2 C s
38 1.453716 4 C s 26 1.367809 3 C pz
41 1.063733 4 C pz 121 -0.828183 13 N s
166 0.824259 16 N s 212 -0.815398 19 N px
11 -0.808616 2 C pz 9 0.787593 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661399D+00
MO Center= 2.4D-01, 3.0D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.924038 6 C px 71 1.767964 7 C px
88 1.616587 8 C pz 181 -1.163066 17 O s
169 1.127773 16 N pz 136 1.032607 14 O s
166 1.023469 16 N s 196 1.020069 18 O s
55 0.891039 6 C s 124 -0.852579 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661688D+00
MO Center= 4.0D-01, -6.4D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.733908 7 C pz 100 4.144281 9 C s
85 -2.888625 8 C s 86 2.797155 8 C px
55 -2.777198 6 C s 71 -2.768941 7 C px
58 -2.211175 6 C pz 70 1.744156 7 C s
56 -1.503552 6 C px 38 1.390807 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687753D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.237127 6 C s 85 -4.236244 8 C s
8 3.923516 2 C s 38 3.922571 4 C s
70 3.610915 7 C s 23 -3.260266 3 C s
39 2.596663 4 C px 11 -2.435039 2 C pz
73 2.293770 7 C pz 26 2.183166 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705415D+00
MO Center= -1.8D+00, 6.2D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194747 21 O dyz 231 1.143215 20 O dxy
234 -0.377599 20 O dyz 56 0.320536 6 C px
88 0.321132 8 C pz 121 -0.198139 13 N s
166 0.197787 16 N s 38 0.195852 4 C s
8 -0.193983 2 C s 71 0.180237 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723251D+00
MO Center= 5.9D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.287979 3 C px 41 1.065493 4 C pz
9 0.883703 2 C px 212 -0.857315 19 N px
26 0.792966 3 C pz 226 0.792624 20 O s
241 -0.795197 21 O s 88 -0.744671 8 C pz
55 0.623275 6 C s 85 -0.616612 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725106D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.282554 7 C s 56 -1.935790 6 C px
88 1.620612 8 C pz 73 1.564126 7 C pz
211 1.510515 19 N s 55 -1.292555 6 C s
85 -1.292991 8 C s 86 1.091524 8 C px
71 -0.955701 7 C px 23 -0.812572 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738234D+00
MO Center= 3.3D-01, 3.5D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.462234 7 C px 212 1.190215 19 N px
226 -1.189275 20 O s 241 1.190639 21 O s
24 -1.061182 3 C px 58 -0.955342 6 C pz
151 -0.957144 15 O s 196 0.956868 18 O s
136 0.928286 14 O s 181 -0.927767 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770865D+00
MO Center= -5.1D-01, 1.1D-01, 7.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.861753 4 C s 8 2.771152 2 C s
24 -1.929854 3 C px 58 1.430104 6 C pz
86 1.409788 8 C px 26 -1.251193 3 C pz
55 1.086916 6 C s 39 -1.064141 4 C px
85 -1.039722 8 C s 9 -0.966118 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771650D+00
MO Center= 6.6D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.755174 3 C s 100 2.664786 9 C s
70 -2.376986 7 C s 8 -2.309930 2 C s
38 -2.169102 4 C s 26 -1.910792 3 C pz
39 -1.804034 4 C px 11 1.520501 2 C pz
85 1.353408 8 C s 55 1.307848 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801679D+00
MO Center= 3.7D-02, 2.1D-02, -8.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.527870 2 C s 38 7.541524 4 C s
55 -7.295386 6 C s 85 -7.306705 8 C s
23 -6.700863 3 C s 26 5.416396 3 C pz
39 5.230234 4 C px 73 5.174643 7 C pz
11 -4.774564 2 C pz 70 4.237337 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804545D+00
MO Center= 1.8D-01, 4.4D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.576979 7 C px 55 1.110919 6 C s
58 -1.070320 6 C pz 121 1.044422 13 N s
166 -1.030521 16 N s 85 -0.979249 8 C s
86 -0.963311 8 C px 73 0.904098 7 C pz
8 -0.704004 2 C s 88 0.612934 8 C pz
Vector 180 Occ=0.000000D+00 E= 1.809860D+00
MO Center= -8.3D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.444599 2 C s 38 3.451233 4 C s
23 -3.195878 3 C s 55 -3.159128 6 C s
85 -3.170260 8 C s 70 2.684741 7 C s
39 2.296517 4 C px 73 2.223270 7 C pz
86 2.226873 8 C px 58 -2.099806 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835371D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.471787 6 C pz 71 -3.419006 7 C px
88 -3.190106 8 C pz 86 2.292229 8 C px
121 -2.289072 13 N s 166 2.284592 16 N s
73 -2.112234 7 C pz 8 2.032631 2 C s
38 -2.033843 4 C s 56 -1.834035 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839680D+00
MO Center= -1.1D+00, 5.6D-02, 1.9D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.035664 3 C s 211 -2.989347 19 N s
55 2.673564 6 C s 85 2.677327 8 C s
73 -2.592600 7 C pz 70 -2.329284 7 C s
8 -2.236925 2 C s 38 -2.245319 4 C s
86 -2.208070 8 C px 58 2.022191 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842937D+00
MO Center= -1.7D-01, 1.5D-02, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.831062 7 C s 8 2.552685 2 C s
38 2.550964 4 C s 23 -2.440898 3 C s
55 -2.418470 6 C s 85 -2.418725 8 C s
39 1.834160 4 C px 86 1.824036 8 C px
73 1.742454 7 C pz 26 1.673932 3 C pz
Vector 184 Occ=0.000000D+00 E= 1.853455D+00
MO Center= 4.7D-01, 4.4D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.000855 7 C pz 70 2.652020 7 C s
86 2.661691 8 C px 121 -2.600016 13 N s
166 -2.590440 16 N s 100 2.095191 9 C s
56 -2.001696 6 C px 58 -1.982493 6 C pz
71 -1.844257 7 C px 55 -1.621958 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856503D+00
MO Center= 5.4D-01, 3.1D-02, -9.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.219856 6 C px 166 2.093504 16 N s
121 -2.079429 13 N s 88 1.875219 8 C pz
71 1.730907 7 C px 86 1.179444 8 C px
9 -1.086397 2 C px 73 1.060105 7 C pz
41 -0.920502 4 C pz 181 -0.844488 17 O s
Vector 186 Occ=0.000000D+00 E= 1.899797D+00
MO Center= -1.5D-01, 3.8D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.451705 6 C px 88 1.355703 8 C pz
71 1.157097 7 C px 9 -0.968128 2 C px
41 -0.795501 4 C pz 73 0.716129 7 C pz
169 0.711051 16 N pz 122 0.627405 13 N px
86 0.564931 8 C px 39 -0.557665 4 C px
Vector 187 Occ=0.000000D+00 E= 1.904949D+00
MO Center= 4.3D-01, -1.6D-02, -7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.759356 7 C s 211 1.242357 19 N s
56 -1.210554 6 C px 26 -1.046610 3 C pz
88 1.025532 8 C pz 8 -0.765224 2 C s
38 -0.764954 4 C s 41 0.692614 4 C pz
24 0.656215 3 C px 86 0.636536 8 C px
Vector 188 Occ=0.000000D+00 E= 1.947542D+00
MO Center= 2.3D-01, 1.4D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.731562 7 C s 73 3.700289 7 C pz
56 -3.339254 6 C px 86 3.121125 8 C px
100 2.515665 9 C s 71 -2.298254 7 C px
88 2.191889 8 C pz 169 -2.193416 16 N pz
23 -2.058381 3 C s 58 -1.805456 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960568D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.250124 16 N px 8 2.126327 2 C s
38 -2.127920 4 C s 124 1.996588 13 N pz
136 -1.994430 14 O s 181 1.994636 17 O s
58 1.701945 6 C pz 86 1.431406 8 C px
24 -1.215305 3 C px 122 1.203980 13 N px
Vector 190 Occ=0.000000D+00 E= 1.969606D+00
MO Center= -5.7D-01, 4.3D-03, 9.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.395598 7 C s 23 -1.933079 3 C s
214 -1.626408 19 N pz 88 1.489805 8 C pz
167 1.266991 16 N px 56 -1.151642 6 C px
124 -1.079919 13 N pz 136 1.041499 14 O s
181 1.035858 17 O s 8 -1.014789 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985095D+00
MO Center= 4.4D-02, 2.7D-02, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.859338 15 O s 169 -1.858762 16 N pz
196 -1.858258 18 O s 212 -1.855672 19 N px
226 1.528341 20 O s 241 -1.527547 21 O s
122 -1.384646 13 N px 124 1.288711 13 N pz
55 1.244529 6 C s 85 -1.243623 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995245D+00
MO Center= 3.3D-01, -6.6D-02, -5.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.725988 13 N pz 136 -2.391237 14 O s
167 -2.397911 16 N px 181 -2.390957 17 O s
23 -2.196216 3 C s 70 -1.982746 7 C s
151 1.882880 15 O s 196 1.881374 18 O s
168 1.691585 16 N py 8 1.622016 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024283D+00
MO Center= 2.2D-01, 1.4D-02, -3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.824944 19 N px 90 0.810753 8 C dxy
55 0.779220 6 C s 63 0.780265 6 C dyz
85 -0.779221 8 C s 226 -0.664584 20 O s
241 0.665496 21 O s 8 0.654043 2 C s
38 -0.650735 4 C s 16 -0.573750 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033984D+00
MO Center= -8.6D-01, 4.0D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.705802 19 N px 24 4.592937 3 C px
8 -3.666012 2 C s 38 3.660886 4 C s
226 3.616832 20 O s 241 -3.617798 21 O s
214 -2.909227 19 N pz 26 2.843337 3 C pz
9 2.226241 2 C px 41 1.933167 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050934D+00
MO Center= -1.6D-02, -1.4D-02, 2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.609543 4 C s 8 2.593245 2 C s
58 -2.488490 6 C pz 55 -2.382694 6 C s
85 -2.376932 8 C s 73 2.161723 7 C pz
86 2.140761 8 C px 100 2.094248 9 C s
23 -1.938421 3 C s 71 -1.332405 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064933D+00
MO Center= -6.3D-01, 2.6D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876103 3 C dyz 246 0.700410 21 O dxy
26 0.646215 3 C pz 234 -0.605687 20 O dyz
13 -0.563769 2 C dxy 73 0.559992 7 C pz
214 0.551902 19 N pz 70 0.529194 7 C s
100 0.512851 9 C s 28 -0.505945 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084961D+00
MO Center= 2.4D-01, -9.0D-04, -3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.913038 2 C s 38 -2.908533 4 C s
212 2.227853 19 N px 24 -2.190706 3 C px
71 -1.768440 7 C px 56 -1.704678 6 C px
88 -1.687023 8 C pz 226 -1.580152 20 O s
241 1.580755 21 O s 214 1.377465 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107286D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.517569 7 C pz 70 3.380870 7 C s
100 2.491640 9 C s 55 -2.462852 6 C s
85 -2.461923 8 C s 86 2.399762 8 C px
71 -2.174934 7 C px 56 -2.035449 6 C px
121 -2.010712 13 N s 166 -2.012254 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124615D+00
MO Center= 2.4D-01, -1.1D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.622248 7 C s 100 -0.610439 9 C s
63 -0.523400 6 C dyz 16 -0.514197 2 C dyz
107 -0.511102 9 C dyy 43 0.502306 4 C dxy
90 0.498809 8 C dxy 110 0.484128 10 H s
246 0.482898 21 O dxy 102 0.453989 9 C py
Vector 200 Occ=0.000000D+00 E= 2.146653D+00
MO Center= 1.5D-01, 6.4D-02, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.738801 7 C px 88 2.164229 8 C pz
55 1.923646 6 C s 85 -1.917929 8 C s
56 1.744017 6 C px 8 -1.727357 2 C s
38 1.723430 4 C s 73 1.689233 7 C pz
58 -1.353682 6 C pz 28 0.841715 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172339D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.727559 7 C s 55 -2.046819 6 C s
85 -2.048884 8 C s 73 1.822601 7 C pz
56 -1.344337 6 C px 100 1.198707 9 C s
71 -1.128610 7 C px 23 -1.056756 3 C s
88 1.061108 8 C pz 86 0.907488 8 C px
Vector 202 Occ=0.000000D+00 E= 2.231916D+00
MO Center= 8.3D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.904391 19 N s 70 0.850065 7 C s
108 -0.838124 9 C dyz 78 -0.643569 7 C dyz
26 0.614812 3 C pz 100 -0.596571 9 C s
105 0.446882 9 C dxy 110 0.440433 10 H s
169 -0.430284 16 N pz 75 0.412894 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234805D+00
MO Center= 2.1D-01, 4.2D-02, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.400045 6 C px 121 -2.216723 13 N s
166 2.217395 16 N s 86 1.894780 8 C px
88 1.733955 8 C pz 71 1.607789 7 C px
55 1.010961 6 C s 85 -1.009402 8 C s
73 0.993408 7 C pz 58 0.922558 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.278898D+00
MO Center= 6.9D-01, 5.1D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.633093 2 C s 38 -3.615744 4 C s
71 -3.583343 7 C px 88 -3.406442 8 C pz
58 2.798113 6 C pz 56 -2.404119 6 C px
73 -2.214343 7 C pz 55 -2.064601 6 C s
85 2.054030 8 C s 121 -1.742118 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301317D+00
MO Center= -5.3D-01, 2.5D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.461037 2 C s 38 5.471858 4 C s
211 -4.429652 19 N s 26 4.335017 3 C pz
55 -3.315421 6 C s 85 -3.321546 8 C s
39 3.231374 4 C px 11 -3.177555 2 C pz
23 -2.815482 3 C s 24 -2.676423 3 C px
Vector 206 Occ=0.000000D+00 E= 2.328691D+00
MO Center= 5.1D-01, -6.7D-02, -8.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.188947 13 N s 166 1.185383 16 N s
56 1.129870 6 C px 86 1.107721 8 C px
9 -0.903218 2 C px 71 0.860458 7 C px
24 -0.851756 3 C px 41 -0.788060 4 C pz
88 0.714698 8 C pz 8 0.707998 2 C s
Vector 207 Occ=0.000000D+00 E= 2.342901D+00
MO Center= -1.0D-01, 6.3D-02, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.657731 19 N s 26 1.638702 3 C pz
70 1.646067 7 C s 23 -1.255835 3 C s
9 -1.047345 2 C px 24 -1.013668 3 C px
39 0.931167 4 C px 8 0.866001 2 C s
38 0.867929 4 C s 41 0.709190 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.376302D+00
MO Center= -1.1D+00, 3.3D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.448675 7 C s 219 -1.063147 19 N dyz
246 0.761105 21 O dxy 31 -0.720663 3 C dyz
231 -0.705056 20 O dxy 56 -0.679439 6 C px
216 0.675312 19 N dxy 211 -0.670043 19 N s
26 0.651354 3 C pz 9 -0.647198 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413420D+00
MO Center= 5.7D-01, 1.0D-02, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.882816 7 C s 121 -2.793706 13 N s
166 -2.800515 16 N s 86 2.143481 8 C px
211 2.113457 19 N s 26 -1.907627 3 C pz
56 -1.837594 6 C px 122 1.595935 13 N px
58 -1.486690 6 C pz 169 -1.444116 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415841D+00
MO Center= -2.4D-01, 3.9D-02, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.045402 2 C s 38 -2.042618 4 C s
24 -1.828516 3 C px 121 1.624884 13 N s
166 -1.614752 16 N s 86 -1.345972 8 C px
56 -1.285886 6 C px 122 -1.223188 13 N px
26 -1.126370 3 C pz 169 -1.119727 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.464152D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.273395 13 N s 166 1.274653 16 N s
86 1.225197 8 C px 58 1.107223 6 C pz
24 1.055969 3 C px 41 0.898751 4 C pz
11 -0.780446 2 C pz 26 0.654903 3 C pz
55 0.647239 6 C s 85 -0.649404 8 C s
Vector 212 Occ=0.000000D+00 E= 2.493653D+00
MO Center= 2.0D-01, -1.3D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.659824 7 C s 88 1.513853 8 C pz
56 -1.338550 6 C px 211 -0.971400 19 N s
8 -0.960113 2 C s 38 -0.959542 4 C s
73 0.895724 7 C pz 167 0.793498 16 N px
124 -0.764772 13 N pz 214 0.764708 19 N pz
Vector 213 Occ=0.000000D+00 E= 2.515160D+00
MO Center= 7.0D-03, 1.2D-02, -4.1D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.367355 6 C s 85 -2.373390 8 C s
8 2.107026 2 C s 38 -2.110064 4 C s
88 -1.605154 8 C pz 56 -1.570748 6 C px
41 1.169392 4 C pz 11 -1.152240 2 C pz
169 -1.067142 16 N pz 121 1.056262 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523973D+00
MO Center= 5.7D-01, -5.1D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.804688 7 C s 56 -2.130514 6 C px
73 1.709742 7 C pz 88 1.682183 8 C pz
55 -1.548314 6 C s 85 -1.545181 8 C s
86 1.424415 8 C px 71 -1.057578 7 C px
169 -0.692516 16 N pz 26 -0.665659 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536413D+00
MO Center= 4.2D-01, -4.1D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.651906 3 C px 71 -1.494622 7 C px
55 -1.405262 6 C s 85 1.404527 8 C s
41 1.241271 4 C pz 9 1.214862 2 C px
88 -1.210537 8 C pz 26 1.020875 3 C pz
58 1.009557 6 C pz 8 -0.925888 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554971D+00
MO Center= 3.5D-01, -1.6D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.865880 3 C px 9 1.437661 2 C px
41 1.423199 4 C pz 8 -1.310013 2 C s
38 1.310309 4 C s 86 -1.167428 8 C px
26 1.155561 3 C pz 55 1.133099 6 C s
85 -1.134407 8 C s 56 -1.118165 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581913D+00
MO Center= -1.2D+00, 3.9D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.315745 19 N dxy 8 -1.149065 2 C s
38 1.145915 4 C s 246 1.015736 21 O dxy
234 0.949455 20 O dyz 219 0.812766 19 N dyz
24 0.695867 3 C px 28 -0.613434 3 C dxy
46 -0.550965 4 C dyz 55 -0.522707 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595208D+00
MO Center= -6.0D-01, 2.4D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.691770 3 C s 214 2.029866 19 N pz
26 1.408730 3 C pz 41 -1.360723 4 C pz
56 1.351421 6 C px 212 -1.253726 19 N px
211 -1.237553 19 N s 9 1.182988 2 C px
88 -1.153547 8 C pz 73 -1.016382 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621676D+00
MO Center= 7.8D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.185847 7 C s 23 4.080939 3 C s
8 -3.049719 2 C s 38 -3.050479 4 C s
56 -2.274340 6 C px 88 2.221680 8 C pz
73 1.971236 7 C pz 26 -1.668409 3 C pz
55 -1.672905 6 C s 85 -1.670861 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688981D+00
MO Center= 5.4D-03, 1.0D-01, 5.1D-05, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.160014 2 C s 38 -6.162558 4 C s
24 -3.702599 3 C px 55 3.065631 6 C s
85 -3.063112 8 C s 58 2.306761 6 C pz
26 -2.291690 3 C pz 39 -2.162799 4 C px
86 2.114427 8 C px 9 -1.796097 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714698D+00
MO Center= 1.4D-01, 3.4D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.097160 6 C s 85 4.097210 8 C s
70 -3.950962 7 C s 23 3.323793 3 C s
8 -2.875386 2 C s 38 -2.873895 4 C s
121 2.511046 13 N s 166 2.514097 16 N s
73 -2.134180 7 C pz 39 -2.068641 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740221D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.600682 13 N s 166 -3.602388 16 N s
151 -2.501986 15 O s 196 2.503166 18 O s
8 -1.726209 2 C s 38 1.716266 4 C s
136 -1.312722 14 O s 181 1.312913 17 O s
24 1.224583 3 C px 154 -1.067217 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757441D+00
MO Center= -2.2D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.433134 19 N s 55 3.285082 6 C s
85 3.285498 8 C s 8 -2.776689 2 C s
38 -2.777143 4 C s 136 2.117314 14 O s
181 2.113346 17 O s 121 -2.093694 13 N s
166 -2.088674 16 N s 70 -1.953315 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765485D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.643863 15 O s 196 2.640690 18 O s
211 1.883911 19 N s 8 -1.869628 2 C s
38 -1.871209 4 C s 124 1.585505 13 N pz
121 -1.365000 13 N s 166 -1.360241 16 N s
199 1.263837 18 O pz 168 1.234946 16 N py
Vector 225 Occ=0.000000D+00 E= 2.774289D+00
MO Center= -1.4D+00, 2.9D-02, 2.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.383232 19 N px 226 -3.362100 20 O s
241 3.359920 21 O s 214 2.093611 19 N pz
242 1.812778 21 O px 229 1.680149 20 O pz
24 -1.208250 3 C px 232 -0.980956 20 O dxz
151 0.972472 15 O s 196 -0.974653 18 O s
Vector 226 Occ=0.000000D+00 E= 2.782981D+00
MO Center= 1.7D-01, 9.9D-02, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.241199 14 O s 181 -2.241452 17 O s
8 2.155308 2 C s 38 -2.150930 4 C s
212 1.789945 19 N px 124 -1.636315 13 N pz
151 -1.615489 15 O s 196 1.615020 18 O s
226 -1.614124 20 O s 241 1.613763 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812861D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.753681 3 C s 70 -5.283363 7 C s
55 5.029361 6 C s 85 5.029590 8 C s
211 -4.504516 19 N s 8 -4.315698 2 C s
38 -4.317473 4 C s 73 -2.466757 7 C pz
86 -2.209146 8 C px 39 -2.196141 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876269D+00
MO Center= 3.4D-01, 2.4D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.096247 3 C s 8 -4.531033 2 C s
38 -4.532753 4 C s 55 3.525928 6 C s
85 3.525522 8 C s 39 -2.491280 4 C px
11 2.229138 2 C pz 58 2.232126 6 C pz
86 -2.126281 8 C px 70 -2.039134 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897695D+00
MO Center= 3.0D-01, -6.6D-02, -4.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.601864 4 C s 8 1.559827 2 C s
24 -0.966220 3 C px 172 0.898416 16 N dxz
55 0.820565 6 C s 212 0.812712 19 N px
129 0.795922 13 N dyz 85 -0.765869 8 C s
171 0.769248 16 N dxy 88 -0.737432 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900339D+00
MO Center= -9.3D-01, 3.0D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.759919 6 C s 85 5.767224 8 C s
70 -5.425485 7 C s 8 -4.594317 2 C s
38 -4.579546 4 C s 23 3.777869 3 C s
39 -3.071878 4 C px 73 -2.988131 7 C pz
11 2.837618 2 C pz 26 -2.786337 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998713D+00
MO Center= -1.9D-01, 5.4D-02, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.722922 2 C s 38 -1.722631 4 C s
71 -1.296779 7 C px 88 -1.240453 8 C pz
58 1.011532 6 C pz 24 -0.915038 3 C px
56 -0.879264 6 C px 172 -0.812441 16 N dxz
73 -0.802467 7 C pz 91 0.697532 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007540D+00
MO Center= -1.8D-01, -3.9D-02, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.225986 7 C s 23 3.006187 3 C s
55 1.440006 6 C s 85 1.438106 8 C s
56 1.372130 6 C px 73 -1.193145 7 C pz
211 -1.135159 19 N s 217 -1.089300 19 N dxz
86 -1.056550 8 C px 9 1.044915 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075400D+00
MO Center= -2.1D-01, 8.5D-03, 3.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.309383 3 C px 41 1.280771 4 C pz
9 1.193961 2 C px 88 -1.186598 8 C pz
91 1.084361 8 C dxz 56 -1.078728 6 C px
71 -1.072042 7 C px 44 1.057199 4 C dxz
26 0.811163 3 C pz 73 -0.662263 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272361D+00
MO Center= -1.3D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910184 2 C s 38 2.910674 4 C s
23 -2.774590 3 C s 55 -2.701289 6 C s
85 -2.701421 8 C s 70 2.083884 7 C s
39 1.650527 4 C px 73 1.654906 7 C pz
86 1.608103 8 C px 11 -1.474201 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.547111D+00
MO Center= -4.8D-01, 1.0D-01, 7.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.756093 20 O s 241 2.756022 21 O s
136 2.634129 14 O s 181 2.633316 17 O s
151 1.526600 15 O s 196 1.529055 18 O s
55 -1.273902 6 C s 85 -1.274048 8 C s
211 -1.242105 19 N s 214 -1.244012 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588591D+00
MO Center= 6.9D-01, -9.2D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.090019 15 O s 196 -3.093801 18 O s
136 2.937033 14 O s 181 -2.935047 17 O s
121 -1.679649 13 N s 166 1.680332 16 N s
122 -1.450473 13 N px 169 -1.236549 16 N pz
58 -0.927055 6 C pz 86 -0.929727 8 C px
Vector 237 Occ=0.000000D+00 E= 3.639740D+00
MO Center= -2.3D-01, -1.9D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.947468 20 O s 241 2.949428 21 O s
151 -2.231506 15 O s 196 -2.232843 18 O s
136 -2.180536 14 O s 181 -2.174561 17 O s
211 -1.974505 19 N s 121 1.939922 13 N s
166 1.938639 16 N s 214 -1.097051 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720053D+00
MO Center= -4.5D-01, 4.2D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.910098 19 N s 226 -2.434952 20 O s
241 -2.434484 21 O s 121 1.792155 13 N s
166 1.792148 16 N s 58 1.578520 6 C pz
86 -1.419282 8 C px 8 -1.380164 2 C s
38 -1.380213 4 C s 11 1.134347 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732764D+00
MO Center= 6.1D-01, -4.1D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.397551 17 O s 136 4.375242 14 O s
151 -4.181105 15 O s 196 4.198696 18 O s
124 -2.589407 13 N pz 167 -2.174453 16 N px
168 1.671595 16 N py 123 -1.557829 13 N py
169 1.304381 16 N pz 182 -1.240827 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752175D+00
MO Center= 7.0D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.369534 15 O s 196 -4.347856 18 O s
136 4.175852 14 O s 181 4.157730 17 O s
124 -2.574285 13 N pz 167 2.038555 16 N px
168 -1.664169 16 N py 123 -1.583179 13 N py
169 -1.488256 16 N pz 182 1.182126 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802381D+00
MO Center= 1.5D-01, -8.5D-03, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.112565 13 N s 166 -3.112563 16 N s
226 3.115637 20 O s 241 -3.115030 21 O s
86 -2.414734 8 C px 212 -2.275419 19 N px
56 -1.965314 6 C px 24 1.866183 3 C px
58 -1.719512 6 C pz 8 -1.689775 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847902D+00
MO Center= -8.2D-01, 1.6D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.944232 19 N s 26 -3.036486 3 C pz
121 -2.011425 13 N s 166 -2.010174 16 N s
214 -1.951383 19 N pz 86 1.918196 8 C px
70 1.898153 7 C s 24 1.877701 3 C px
56 -1.687226 6 C px 73 1.637073 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881656D+00
MO Center= -1.3D+00, 5.8D-02, 2.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.947187 20 O s 241 -6.947252 21 O s
212 -5.112567 19 N px 24 3.894223 3 C px
214 -3.163102 19 N pz 26 2.409735 3 C pz
242 -2.308010 21 O px 229 -2.182531 20 O pz
41 2.147654 4 C pz 9 1.928691 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958218D+00
MO Center= -4.9D-02, 2.1D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.345134 7 C s 4 1.314925 2 C s
34 1.314458 4 C s 51 1.142492 6 C s
81 1.142702 8 C s 19 1.129382 3 C s
77 -0.833366 7 C dyy 74 -0.797378 7 C dxx
79 -0.790265 7 C dzz 15 -0.785284 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007921D+00
MO Center= -2.1D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756960 2 C s 34 -1.754270 4 C s
12 -1.159421 2 C dxx 47 1.122916 4 C dzz
51 -1.115170 6 C s 81 1.113717 8 C s
42 1.103764 4 C dxx 15 -1.085069 2 C dyy
45 1.083389 4 C dyy 17 -1.070862 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016345D+00
MO Center= 1.5D-01, 1.3D-02, -2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.829860 7 C s 19 -1.385152 3 C s
74 -1.144854 7 C dxx 79 -1.144552 7 C dzz
77 -1.102467 7 C dyy 151 -1.026127 15 O s
196 -1.028731 18 O s 34 -0.983423 4 C s
4 -0.978128 2 C s 8 -0.927954 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171614D+00
MO Center= 1.0D+00, 1.3D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.135594 9 C s 96 2.204148 9 C s
109 -1.606222 9 C dzz 107 -1.577676 9 C dyy
104 -1.569158 9 C dxx 73 1.464066 7 C pz
56 -1.310333 6 C px 70 1.300969 7 C s
151 -1.244949 15 O s 196 -1.244303 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252948D+00
MO Center= 7.7D-02, 1.4D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.885219 2 C s 38 -1.884518 4 C s
51 1.669805 6 C s 81 -1.669760 8 C s
55 1.325639 6 C s 85 -1.325523 8 C s
94 1.308544 8 C dzz 64 -1.298418 6 C dzz
59 -1.271256 6 C dxx 89 1.259574 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304581D+00
MO Center= -3.5D-02, 2.9D-02, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.981970 3 C s 19 1.729381 3 C s
8 -1.711746 2 C s 38 -1.711732 4 C s
70 1.711872 7 C s 27 -1.400844 3 C dxx
66 1.407273 7 C s 32 -1.365345 3 C dzz
26 -1.264174 3 C pz 100 -1.251722 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600011D+00
MO Center= 1.2D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.176590 2 C s 23 -3.182926 3 C s
38 3.176584 4 C s 70 3.151537 7 C s
55 -3.103660 6 C s 85 -3.103260 8 C s
39 1.439444 4 C px 26 1.307720 3 C pz
11 -1.256539 2 C pz 86 1.182238 8 C px
center of mass
--------------
x = -0.03303528 y = 0.00068222 z = 0.05318775
moments of inertia (a.u.)
------------------
3460.990212956827 204.737473182782 86.895961940274
204.737473182782 6621.535843884030 -76.539878954002
86.895961940274 -76.539878954002 3358.121120769271
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 0.312172 0.372194 0.372194 -0.432216
1 0 1 0 0.034633 -0.150662 -0.150662 0.335958
1 0 0 1 -0.501071 -0.599259 -0.599259 0.697448
2 2 0 0 -77.558362 -869.294003 -869.294003 1661.029643
2 1 1 0 1.823361 52.305985 52.305985 -102.788609
2 1 0 1 -2.229507 30.036928 30.036928 -62.303362
2 0 2 0 -64.586337 -58.403893 -58.403893 52.221450
2 0 1 1 -1.768714 -19.668883 -19.668883 37.569052
2 0 0 2 -75.570010 -903.398552 -903.398552 1731.227093
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.062213 -0.050960 4.436010 0.000089 -0.000031 0.000064
2 C 1.077005 -0.025208 2.624176 0.000029 0.000172 0.000168
3 C -1.550398 0.076630 2.512062 -0.000030 0.000026 0.000016
4 C -2.823734 0.171929 0.210840 -0.000151 0.000182 0.000038
5 H -4.881080 0.299968 0.140240 -0.000100 -0.000021 -0.000055
6 C -1.397799 0.103301 -2.010155 0.000089 -0.000285 0.000138
7 C 1.279608 -0.008746 -2.069127 0.000037 0.000253 -0.000038
8 C 2.423066 -0.089725 0.353753 -0.000182 -0.000277 -0.000044
9 C 2.781260 0.093212 -4.487138 0.000134 -0.000499 -0.000207
10 H 3.130375 -1.831220 -5.207280 -0.000027 -0.000026 0.000044
11 H 1.749887 1.124648 -5.963277 0.000005 0.000178 0.000036
12 H 4.632156 0.979826 -4.179276 -0.000006 0.000180 0.000036
13 N 5.215952 -0.272742 0.636191 0.000532 0.000111 0.000056
14 O 6.153981 0.754767 2.516494 -0.000296 0.000036 0.000011
15 O 6.386696 -1.487128 -0.987226 -0.000239 -0.000018 -0.000146
16 N -2.903261 0.137141 -4.386257 -0.000289 0.000151 -0.000424
17 O -4.923857 1.314328 -4.335935 0.000142 0.000002 0.000283
18 O -2.062197 -1.061113 -6.213172 0.000189 -0.000047 0.000139
19 N -3.024103 0.107662 4.896658 -0.000165 -0.000067 0.000284
20 O -1.811582 0.029610 6.895402 -0.000156 0.000003 -0.000366
21 O -5.353034 0.209651 4.704239 0.000396 -0.000023 -0.000032
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.03 |
----------------------------------------
| WALL | 0.03 | 12.05 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -884.15720164 -2.5D-05 0.00039 0.00008 0.00882 0.03015 1601.4
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 1.09145 0.00010
2 Stretch 2 3 1.39267 0.00007
3 Stretch 2 8 1.39715 0.00009
4 Stretch 3 4 1.39266 0.00006
5 Stretch 3 19 1.48350 -0.00014
6 Stretch 4 5 1.09145 0.00010
7 Stretch 4 6 1.39715 0.00007
8 Stretch 6 7 1.41841 0.00001
9 Stretch 6 16 1.48862 -0.00002
10 Stretch 7 8 1.41839 -0.00005
11 Stretch 7 9 1.50719 0.00013
12 Stretch 8 13 1.48862 -0.00002
13 Stretch 9 10 1.10292 0.00000
14 Stretch 9 11 1.09816 0.00006
15 Stretch 9 12 1.09818 0.00008
16 Stretch 13 14 1.23778 -0.00009
17 Stretch 13 15 1.23887 -0.00001
18 Stretch 16 17 1.23777 -0.00012
19 Stretch 16 18 1.23886 -0.00002
20 Stretch 19 20 1.23779 -0.00039
21 Stretch 19 21 1.23779 -0.00039
22 Bend 1 2 3 120.98293 0.00006
23 Bend 1 2 8 120.76872 0.00001
24 Bend 2 3 4 121.44542 0.00001
25 Bend 2 3 19 119.27523 -0.00000
26 Bend 2 8 7 123.99277 0.00008
27 Bend 2 8 13 114.92399 0.00002
28 Bend 3 2 8 118.24827 -0.00007
29 Bend 3 4 5 120.98400 0.00006
30 Bend 3 4 6 118.24949 -0.00006
31 Bend 3 19 20 116.99895 -0.00002
32 Bend 3 19 21 116.99487 -0.00003
33 Bend 4 3 19 119.27701 -0.00000
34 Bend 4 6 7 123.99156 0.00007
35 Bend 4 6 16 114.91012 -0.00004
36 Bend 5 4 6 120.76644 0.00000
37 Bend 6 7 8 114.04809 -0.00003
38 Bend 6 7 9 122.94443 0.00006
39 Bend 6 16 17 116.75574 -0.00014
40 Bend 6 16 18 117.43371 -0.00008
41 Bend 7 6 16 121.09688 -0.00003
42 Bend 7 8 13 121.08183 -0.00010
43 Bend 7 9 10 110.40160 -0.00000
44 Bend 7 9 11 111.07832 -0.00003
45 Bend 7 9 12 111.07459 -0.00005
46 Bend 8 7 9 122.92713 -0.00003
47 Bend 8 13 14 116.76149 -0.00012
48 Bend 8 13 15 117.42660 -0.00011
49 Bend 10 9 11 107.24116 0.00006
50 Bend 10 9 12 107.23804 0.00006
51 Bend 11 9 12 109.66016 -0.00003
52 Bend 14 13 15 125.78542 0.00023
53 Bend 17 16 18 125.78385 0.00022
54 Bend 20 19 21 126.00619 0.00005
55 Torsion 1 2 3 4 178.42573 -0.00001
56 Torsion 1 2 3 19 -1.01342 -0.00002
57 Torsion 1 2 8 7 -178.63265 -0.00001
58 Torsion 1 2 8 13 1.79607 -0.00004
59 Torsion 2 3 4 5 -178.42495 0.00001
60 Torsion 2 3 4 6 1.47738 0.00003
61 Torsion 2 3 19 20 -0.28296 0.00000
62 Torsion 2 3 19 21 179.70532 0.00001
63 Torsion 2 8 7 6 -1.00695 0.00000
64 Torsion 2 8 7 9 175.81829 0.00001
65 Torsion 2 8 13 14 -31.91773 0.00002
66 Torsion 2 8 13 15 146.31979 0.00003
67 Torsion 3 2 8 7 1.26883 0.00001
68 Torsion 3 2 8 13 -178.30245 -0.00002
69 Torsion 3 4 6 7 -1.27272 -0.00001
70 Torsion 3 4 6 16 178.29404 0.00002
71 Torsion 4 3 2 8 -1.47552 -0.00003
72 Torsion 4 3 19 20 -179.73441 -0.00001
73 Torsion 4 3 19 21 0.25387 -0.00000
74 Torsion 4 6 7 8 1.00894 -0.00000
75 Torsion 4 6 7 9 -175.81569 -0.00001
76 Torsion 4 6 16 17 31.92719 -0.00003
77 Torsion 4 6 16 18 -146.30311 -0.00002
78 Torsion 5 4 3 19 1.01419 0.00002
79 Torsion 5 4 6 7 178.62983 0.00001
80 Torsion 5 4 6 16 -1.80341 0.00004
81 Torsion 6 4 3 19 -179.08348 0.00004
82 Torsion 6 7 8 13 178.53908 0.00004
83 Torsion 6 7 9 10 -91.74422 0.00000
84 Torsion 6 7 9 11 27.08893 0.00005
85 Torsion 6 7 9 12 149.42890 -0.00004
86 Torsion 7 6 16 17 -148.49231 0.00001
87 Torsion 7 6 16 18 33.27740 0.00001
88 Torsion 7 8 13 14 148.49731 -0.00001
89 Torsion 7 8 13 15 -33.26517 0.00000
90 Torsion 8 2 3 19 179.08533 -0.00004
91 Torsion 8 7 6 16 -178.53218 -0.00003
92 Torsion 8 7 9 10 91.71083 -0.00001
93 Torsion 8 7 9 11 -149.45602 0.00004
94 Torsion 8 7 9 12 -27.11605 -0.00005
95 Torsion 9 7 6 16 4.64320 -0.00004
96 Torsion 9 7 8 13 -4.63568 0.00005
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1603.1
Time prior to 1st pass: 1603.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1571972788 -1.98D+03 3.88D-05 2.95D-05 1612.0
d= 0,ls=0.0,diis 2 -884.1572040255 -6.75D-06 1.05D-05 2.64D-06 1620.2
d= 0,ls=0.0,diis 3 -884.1572034094 6.16D-07 7.36D-06 9.38D-06 1628.5
Total DFT energy = -884.157203409404
One electron energy = -3375.264023801179
Coulomb energy = 1509.931286330773
Exchange-Corr. energy = -110.756147059798
Nuclear repulsion energy = 1091.931681120800
Numeric. integr. density = 116.000017497232
Total iterative time = 25.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883507D+01
MO Center= 3.4D+00, -7.9D-01, -5.4D-01, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.989682 15 O s 191 0.075018 18 O s
147 0.026823 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883507D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.989683 18 O s 146 -0.075030 15 O s
192 0.026827 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883423D+01
MO Center= 3.3D+00, 4.0D-01, 1.3D+00, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992148 14 O s 176 -0.027592 17 O s
132 0.026908 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883422D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 5.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992148 17 O s 131 0.027600 14 O s
177 0.026909 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883139D+01
MO Center= -9.6D-01, 1.8D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992470 20 O s 222 0.026811 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883137D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992471 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425759D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992475 13 N s 117 0.036266 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425758D+01
MO Center= -1.5D+00, 7.1D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036266 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425538D+01
MO Center= -1.6D+00, 5.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= 1.7D-01, 8.3D-03, -5.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.735748 6 C s 80 0.665660 8 C s
51 0.039410 6 C s 81 0.035663 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001059D+01
MO Center= 3.7D-01, -1.9D-03, -3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.735902 8 C s 50 -0.665831 6 C s
81 0.039342 8 C s 51 -0.035588 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000536D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992366 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000118D+01
MO Center= 6.8D-01, -4.6D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992278 7 C s 66 0.053201 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979167D+00
MO Center= 5.7D-01, -1.4D-02, 1.4D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.992062 2 C s 4 0.053744 2 C s
8 -0.025141 2 C s 33 -0.025230 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979159D+00
MO Center= -1.5D+00, 9.1D-02, 1.1D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.992063 4 C s 34 0.053750 4 C s
3 0.025246 2 C s 38 -0.025358 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935445D+00
MO Center= 1.5D+00, 5.2D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053804 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152946D+00
MO Center= 9.1D-01, -6.4D-02, -9.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.262060 13 N s 162 0.236060 16 N s
121 0.176488 13 N s 132 0.172763 14 O s
147 0.172457 15 O s 166 0.157904 16 N s
177 0.155559 17 O s 192 0.155258 18 O s
151 0.143640 15 O s 136 0.139198 14 O s
Vector 18 Occ=2.000000D+00 E=-1.152841D+00
MO Center= 4.2D-01, -3.9D-02, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.260859 16 N s 117 -0.234729 13 N s
166 0.185862 16 N s 177 0.172598 17 O s
192 0.172547 18 O s 121 -0.168326 13 N s
132 -0.155372 14 O s 147 -0.155353 15 O s
181 0.142747 17 O s 196 0.143101 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149772D+00
MO Center= -1.7D+00, 6.1D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352816 19 N s 211 0.241828 19 N s
222 0.232221 20 O s 237 0.232195 21 O s
226 0.189943 20 O s 241 0.189920 21 O s
206 -0.164239 19 N s 238 0.129864 21 O px
225 -0.109893 20 O pz 221 -0.105828 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915733D-01
MO Center= 1.0D+00, -7.3D-02, -9.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.237636 14 O s 147 -0.238122 15 O s
136 0.227790 14 O s 151 -0.228910 15 O s
120 0.207433 13 N pz 177 0.205544 17 O s
192 -0.205839 18 O s 181 0.197148 17 O s
196 -0.198050 18 O s 163 -0.146605 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914508D-01
MO Center= 3.3D-01, -3.9D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.238603 18 O s 177 0.237210 17 O s
196 -0.228094 18 O s 181 0.226549 17 O s
147 0.206384 15 O s 132 -0.205056 14 O s
151 0.197127 15 O s 136 -0.195719 14 O s
120 -0.179107 13 N pz 163 -0.169003 16 N px
Vector 22 Occ=2.000000D+00 E=-9.890074D-01
MO Center= -1.8D+00, 6.2D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314544 20 O s 241 -0.314552 21 O s
222 0.312665 20 O s 237 -0.312678 21 O s
208 0.277036 19 N px 210 0.171388 19 N pz
221 -0.141320 20 O s 236 0.141327 21 O s
238 -0.128405 21 O px 225 -0.118081 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677603D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184079 6 C s 81 0.184109 8 C s
19 0.176119 3 C s 66 0.176699 7 C s
4 0.161469 2 C s 34 0.161451 4 C s
55 0.130436 6 C s 85 0.130445 8 C s
23 0.124722 3 C s 50 -0.095539 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922759D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262824 3 C s 66 -0.192504 7 C s
210 -0.163527 19 N pz 23 0.161261 3 C s
18 -0.131776 3 C s 70 -0.118586 7 C s
211 0.114655 19 N s 51 -0.110026 6 C s
81 -0.110381 8 C s 4 0.101308 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875896D-01
MO Center= 2.2D-01, 2.5D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227678 6 C s 81 -0.227479 8 C s
118 0.179472 13 N px 165 0.151792 16 N pz
4 -0.150273 2 C s 34 0.150143 4 C s
55 0.141054 6 C s 85 -0.140922 8 C s
50 -0.113529 6 C s 80 0.113430 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156072D-01
MO Center= 5.5D-01, 3.1D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243160 9 C s 100 0.230304 9 C s
66 0.184927 7 C s 70 0.169161 7 C s
95 -0.129470 9 C s 52 0.119523 6 C px
210 -0.116497 19 N pz 211 0.115497 19 N s
118 0.111260 13 N px 84 -0.107085 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835436D-01
MO Center= -2.2D-01, 4.1D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187235 19 N s 118 -0.176378 13 N px
210 -0.176028 19 N pz 82 0.171422 8 C px
22 0.164833 3 C pz 121 0.159356 13 N s
166 0.159245 16 N s 54 -0.152872 6 C pz
207 0.151548 19 N s 165 0.148533 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729434D-01
MO Center= -1.1D-01, -1.0D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235716 2 C s 34 -0.235781 4 C s
8 0.228547 2 C s 38 -0.228602 4 C s
20 0.170156 3 C px 121 -0.166002 13 N s
166 0.166117 16 N s 54 -0.160956 6 C pz
118 0.138839 13 N px 82 -0.134029 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339263D-01
MO Center= 4.8D-01, 3.7D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277749 9 C s 96 0.246828 9 C s
211 -0.190598 19 N s 66 -0.161275 7 C s
69 -0.159298 7 C pz 52 -0.155871 6 C px
8 0.152000 2 C s 38 0.152010 4 C s
70 -0.147877 7 C s 84 0.133320 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602781D-01
MO Center= 4.7D-01, 1.4D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.263086 13 N s 166 -0.262732 16 N s
136 -0.239426 14 O s 181 0.239162 17 O s
67 -0.192761 7 C px 151 -0.189156 15 O s
196 0.188777 18 O s 117 0.168986 13 N s
162 -0.168754 16 N s 55 0.163395 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561117D-01
MO Center= -2.1D-01, -5.9D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245329 19 N s 151 0.202513 15 O s
196 0.202809 18 O s 226 -0.198283 20 O s
241 -0.198208 21 O s 121 -0.191153 13 N s
166 -0.191603 16 N s 5 0.180177 2 C px
37 -0.169523 4 C pz 19 -0.159502 3 C s
Vector 32 Occ=2.000000D+00 E=-5.286024D-01
MO Center= -7.9D-01, 5.5D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267686 20 O s 241 0.267691 21 O s
211 -0.228993 19 N s 210 -0.188002 19 N pz
238 -0.180768 21 O px 223 0.174607 20 O px
136 0.155371 14 O s 181 0.155355 17 O s
222 0.148900 20 O s 237 0.148901 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211864D-01
MO Center= 2.9D-01, -6.3D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182612 13 N py 164 -0.181109 16 N py
20 0.162202 3 C px 37 -0.160987 4 C pz
84 -0.158995 8 C pz 120 -0.157507 13 N pz
52 -0.148454 6 C px 5 -0.142104 2 C px
149 0.141463 15 O py 165 0.141787 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.083111D-01
MO Center= 2.6D-01, -2.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245908 13 N py 164 0.232634 16 N py
163 0.182988 16 N px 134 0.157492 14 O py
179 0.156614 17 O py 209 0.157175 19 N py
150 -0.152114 15 O pz 120 -0.144664 13 N pz
193 0.128643 18 O px 123 0.126870 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023830D-01
MO Center= -1.4D+00, 6.6D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464581 19 N py 213 0.240025 19 N py
239 0.234891 21 O py 224 0.232329 20 O py
21 0.127204 3 C py 243 0.120395 21 O py
228 0.119160 20 O py 163 -0.076784 16 N px
119 -0.063194 13 N py 136 -0.062240 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988268D-01
MO Center= 2.0D-01, 5.0D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238668 13 N px 165 0.197140 16 N pz
82 -0.182318 8 C px 7 -0.173756 2 C pz
54 -0.169222 6 C pz 136 -0.146164 14 O s
181 0.146031 17 O s 163 0.140704 16 N px
35 -0.133738 4 C px 135 -0.130253 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932290D-01
MO Center= 1.1D-02, 7.9D-02, -3.0D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.192025 14 O s 181 -0.191623 17 O s
164 0.189127 16 N py 119 0.178725 13 N py
135 -0.172975 14 O pz 118 0.165687 13 N px
178 0.163500 17 O px 5 0.161027 2 C px
23 -0.161409 3 C s 165 -0.141439 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895165D-01
MO Center= 4.6D-01, -6.7D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267660 13 N py 164 -0.267787 16 N py
151 0.199557 15 O s 196 -0.199533 18 O s
178 -0.176195 17 O px 136 -0.173286 14 O s
181 0.173799 17 O s 195 0.173270 18 O pz
150 -0.154977 15 O pz 135 -0.148272 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793858D-01
MO Center= 2.1D-01, -9.6D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200199 15 O s 196 0.200268 18 O s
120 0.189626 13 N pz 8 -0.163993 2 C s
38 -0.163963 4 C s 35 0.158406 4 C px
7 -0.151380 2 C pz 136 -0.147780 14 O s
181 -0.147721 17 O s 195 -0.148197 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733896D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275244 20 O s 238 -0.274711 21 O px
241 0.275198 21 O s 208 0.260969 19 N px
225 -0.257173 20 O pz 210 0.161523 19 N pz
120 0.153673 13 N pz 222 -0.138991 20 O s
237 0.138962 21 O s 163 0.136828 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643001D-01
MO Center= 3.4D-01, -3.3D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186657 7 C s 99 0.166841 9 C pz
120 0.156615 13 N pz 210 0.149984 19 N pz
7 0.147551 2 C pz 151 0.147786 15 O s
196 0.147732 18 O s 136 -0.136963 14 O s
181 -0.136911 17 O s 66 0.130164 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543913D-01
MO Center= -3.9D-02, 4.9D-02, 6.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191299 13 N pz 84 -0.173764 8 C pz
163 0.169315 16 N px 238 0.164923 21 O px
37 -0.163165 4 C pz 67 0.159329 7 C px
41 -0.148987 4 C pz 52 -0.147908 6 C px
208 -0.148311 19 N px 225 0.145562 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161805D-01
MO Center= 8.9D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.321213 9 C py 68 0.246946 7 C py
110 -0.181665 10 H s 102 0.159720 9 C py
53 0.144446 6 C py 83 0.143273 8 C py
72 0.126518 7 C py 111 -0.123006 10 H s
6 0.099759 2 C py 36 0.097958 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034290D-01
MO Center= -1.4D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255519 4 C px 5 0.246512 2 C px
20 -0.237174 3 C px 97 0.170449 9 C px
1 0.166256 1 H s 48 -0.166263 5 H s
7 0.162999 2 C pz 37 0.147593 4 C pz
9 0.146120 2 C px 22 -0.146735 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878378D-01
MO Center= 6.2D-01, 5.8D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313214 7 C pz 99 -0.287038 9 C pz
84 -0.199649 8 C pz 67 -0.193865 7 C px
7 0.192083 2 C pz 97 0.181020 9 C px
52 0.179307 6 C px 103 -0.158086 9 C pz
35 -0.148022 4 C px 37 0.133830 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.760042D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270979 9 C py 21 -0.228886 3 C py
6 -0.210657 2 C py 36 -0.210495 4 C py
110 -0.175406 10 H s 83 -0.150783 8 C py
53 -0.149523 6 C py 102 0.138667 9 C py
25 -0.129800 3 C py 111 -0.128572 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748108D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308555 9 C px 112 -0.197531 11 H s
114 0.197284 12 H s 99 0.191031 9 C pz
113 -0.159785 11 H s 115 0.159570 12 H s
84 0.152047 8 C pz 101 0.149961 9 C px
35 -0.147304 4 C px 67 -0.136198 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067609D-01
MO Center= -1.5D-01, 3.3D-02, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267691 8 C py 53 -0.266028 6 C py
6 0.247192 2 C py 36 -0.244786 4 C py
10 0.168661 2 C py 40 -0.168109 4 C py
87 0.164507 8 C py 57 -0.163242 6 C py
224 0.154277 20 O py 239 -0.154041 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007028D-01
MO Center= 7.4D-01, -7.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279886 15 O py 134 0.272260 14 O py
179 0.269012 17 O py 194 -0.269883 18 O py
153 -0.196912 15 O py 150 0.190928 15 O pz
193 -0.189640 18 O px 198 -0.190417 18 O py
138 0.188108 14 O py 183 0.185535 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970395D-01
MO Center= 7.2D-01, -4.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279625 15 O py 194 0.278181 18 O py
134 0.269802 14 O py 179 -0.264486 17 O py
153 -0.193906 15 O py 198 0.193324 18 O py
135 -0.191115 14 O pz 138 0.188871 14 O py
183 -0.184879 17 O py 178 -0.167160 17 O px
Vector 51 Occ=2.000000D+00 E=-2.952078D-01
MO Center= -1.6D+00, 5.7D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448736 20 O py 239 -0.448827 21 O py
228 0.312082 20 O py 243 -0.312171 21 O py
83 -0.098016 8 C py 53 0.097274 6 C py
6 -0.075777 2 C py 87 -0.075853 8 C py
57 0.075436 6 C py 36 0.074970 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920963D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.237858 3 C py 68 -0.210824 7 C py
148 -0.195354 15 O px 193 0.160949 18 O px
25 0.147335 3 C py 240 -0.146004 21 O pz
53 -0.144309 6 C py 72 -0.144295 7 C py
83 -0.139091 8 C py 23 -0.137271 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893273D-01
MO Center= -6.1D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.258271 14 O px 180 -0.258136 17 O pz
21 0.221707 3 C py 137 0.175668 14 O px
184 -0.174448 17 O pz 68 -0.169126 7 C py
148 0.159474 15 O px 195 -0.154923 18 O pz
240 0.154811 21 O pz 25 0.153778 3 C py
Vector 54 Occ=2.000000D+00 E=-2.790482D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328404 21 O pz 225 0.287434 20 O pz
23 0.260514 3 C s 244 0.225618 21 O pz
223 -0.224059 20 O px 133 -0.203360 14 O px
229 0.201652 20 O pz 180 0.192196 17 O pz
22 0.169631 3 C pz 238 -0.157354 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773317D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305048 15 O px 133 0.274488 14 O px
180 0.234943 17 O pz 193 0.228700 18 O px
195 0.226776 18 O pz 152 0.217347 15 O px
137 0.193927 14 O px 82 0.167129 8 C px
199 0.166057 18 O pz 184 0.164315 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638220D-01
MO Center= 6.9D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293555 18 O px 148 0.285115 15 O px
180 0.245033 17 O pz 197 -0.201588 18 O px
133 -0.200162 14 O px 150 0.196148 15 O pz
152 0.192017 15 O px 184 0.163843 17 O pz
195 -0.161940 18 O pz 68 -0.141830 7 C py
Vector 57 Occ=2.000000D+00 E=-2.636408D-01
MO Center= -1.7D+00, 6.4D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469972 21 O pz 223 0.450091 20 O px
244 0.316086 21 O pz 227 0.307813 20 O px
225 -0.149766 20 O pz 8 -0.127614 2 C s
38 0.127567 4 C s 88 0.120167 8 C pz
41 -0.103511 4 C pz 9 -0.095327 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582171D-01
MO Center= 5.4D-01, 2.6D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301316 17 O pz 133 0.271592 14 O px
193 -0.258025 18 O px 148 -0.213985 15 O px
184 0.203802 17 O pz 150 -0.189371 15 O pz
137 0.182284 14 O px 197 -0.174353 18 O px
134 -0.172785 14 O py 179 0.157743 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509178D-01
MO Center= -5.1D-01, 2.1D-02, 8.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.303794 7 C py 209 0.304908 19 N py
72 0.281310 7 C py 224 -0.266704 20 O py
239 -0.266865 21 O py 228 -0.222178 20 O py
243 -0.222282 21 O py 213 0.213970 19 N py
25 0.182433 3 C py 10 -0.162203 2 C py
Vector 60 Occ=0.000000D+00 E=-1.482883D-01
MO Center= 3.2D-01, -3.6D-02, -5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251366 4 C py 6 0.249297 2 C py
10 0.250386 2 C py 36 -0.249243 4 C py
119 -0.232553 13 N py 164 0.227255 16 N py
149 0.201757 15 O py 194 -0.199774 18 O py
134 0.190280 14 O py 179 -0.184919 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358451D-01
MO Center= -5.1D-02, -1.3D-02, 7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273318 19 N py 119 0.255055 13 N py
164 0.250377 16 N py 224 -0.214078 20 O py
239 -0.213782 21 O py 123 0.210050 13 N py
168 0.208122 16 N py 213 0.203886 19 N py
70 -0.196037 7 C s 149 -0.196033 15 O py
Vector 62 Occ=0.000000D+00 E=-7.379608D-02
MO Center= 2.2D-01, 8.5D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352295 6 C py 87 -0.350883 8 C py
53 0.323428 6 C py 83 -0.323430 8 C py
10 0.296104 2 C py 40 -0.293598 4 C py
6 0.236988 2 C py 36 -0.236036 4 C py
119 0.232188 13 N py 164 -0.226222 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526430D-02
MO Center= -3.6D-01, 1.1D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371681 3 C py 209 -0.355106 19 N py
21 0.343011 3 C py 72 0.335879 7 C py
68 0.304145 7 C py 213 -0.285553 19 N py
57 -0.218627 6 C py 87 -0.216345 8 C py
53 -0.207527 6 C py 83 -0.205554 8 C py
Vector 64 Occ=0.000000D+00 E= 9.175346D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773799 13 N s 166 0.773846 16 N s
211 0.674855 19 N s 55 -0.590058 6 C s
85 -0.589979 8 C s 2 0.526128 1 H s
49 0.526114 5 H s 100 0.484917 9 C s
23 -0.424751 3 C s 86 -0.333370 8 C px
Vector 65 Occ=0.000000D+00 E= 4.917664D-02
MO Center= -2.9D-02, -5.7D-02, 4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.499179 10 H s 25 -0.487718 3 C py
10 0.447811 2 C py 40 0.444582 4 C py
87 -0.373626 8 C py 57 -0.367853 6 C py
21 -0.347749 3 C py 6 0.294512 2 C py
36 0.294054 4 C py 72 0.294041 7 C py
Vector 66 Occ=0.000000D+00 E= 6.343167D-02
MO Center= 2.4D-01, 6.7D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.811513 13 N s 166 -0.814993 16 N s
2 0.731197 1 H s 49 -0.725658 5 H s
115 0.555033 12 H s 113 -0.549682 11 H s
9 -0.379267 2 C px 39 -0.378092 4 C px
101 -0.371361 9 C px 86 -0.335414 8 C px
Vector 67 Occ=0.000000D+00 E= 6.482976D-02
MO Center= -1.9D-02, 7.9D-02, 3.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.144205 9 C s 211 -0.896671 19 N s
49 -0.542936 5 H s 58 0.545316 6 C pz
2 -0.535308 1 H s 113 -0.489779 11 H s
11 0.485667 2 C pz 115 -0.483876 12 H s
86 -0.477277 8 C px 39 -0.408939 4 C px
Vector 68 Occ=0.000000D+00 E= 8.472768D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864991 9 C s 111 -1.248590 10 H s
113 -0.814338 11 H s 115 -0.815181 12 H s
121 -0.586346 13 N s 166 -0.587331 16 N s
70 -0.487503 7 C s 103 -0.463797 9 C pz
211 0.381114 19 N s 101 0.274307 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065736D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196403 11 H s 115 -1.195432 12 H s
101 0.893149 9 C px 55 0.776008 6 C s
85 -0.775955 8 C s 103 0.553414 9 C pz
121 0.542600 13 N s 166 -0.541790 16 N s
11 -0.318702 2 C pz 97 0.287349 9 C px
Vector 70 Occ=0.000000D+00 E= 1.163025D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.301783 1 H s 49 1.301586 5 H s
39 1.068002 4 C px 26 1.041342 3 C pz
211 -0.993076 19 N s 11 -0.900238 2 C pz
73 0.761734 7 C pz 86 0.700577 8 C px
24 -0.643041 3 C px 100 0.623200 9 C s
Vector 71 Occ=0.000000D+00 E= 1.289416D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308240 10 H s 102 1.172148 9 C py
113 -0.886783 11 H s 115 -0.887572 12 H s
70 0.745619 7 C s 98 0.414143 9 C py
72 -0.374367 7 C py 23 0.357531 3 C s
8 -0.281591 2 C s 38 -0.280730 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351607D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206002 1 H s 49 -1.206150 5 H s
8 -1.102518 2 C s 38 1.102564 4 C s
55 -0.772785 6 C s 85 0.772340 8 C s
121 -0.771226 13 N s 166 0.771813 16 N s
39 -0.580857 4 C px 9 -0.432174 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518523D-01
MO Center= 5.6D-01, 4.7D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.884453 7 C s 23 1.496007 3 C s
103 -0.955187 9 C pz 100 -0.869561 9 C s
55 -0.782832 6 C s 85 -0.783527 8 C s
41 -0.612588 4 C pz 111 -0.598760 10 H s
101 0.573973 9 C px 9 0.560500 2 C px
Vector 74 Occ=0.000000D+00 E= 1.805190D-01
MO Center= 3.3D-01, 1.8D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.838842 13 N s 166 -0.838019 16 N s
122 0.721312 13 N px 136 -0.683829 14 O s
181 0.683242 17 O s 24 0.659764 3 C px
8 -0.538751 2 C s 38 0.539479 4 C s
169 0.538328 16 N pz 167 0.521653 16 N px
Vector 75 Occ=0.000000D+00 E= 1.833632D-01
MO Center= -1.5D+00, 6.7D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.162542 19 N s 214 0.982522 19 N pz
70 0.908036 7 C s 226 -0.849041 20 O s
241 -0.849101 21 O s 26 0.775143 3 C pz
242 -0.612329 21 O px 212 -0.606795 19 N px
227 0.532488 20 O px 9 -0.497444 2 C px
Vector 76 Occ=0.000000D+00 E= 1.929557D-01
MO Center= 8.0D-01, -2.3D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.111857 9 C s 122 0.734238 13 N px
8 0.727648 2 C s 38 0.727297 4 C s
121 0.706470 13 N s 166 0.707613 16 N s
58 -0.657561 6 C pz 169 -0.655513 16 N pz
151 -0.616813 15 O s 196 -0.617598 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026158D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.154007 2 C pz 58 -1.117752 6 C pz
55 -1.105677 6 C s 85 1.106351 8 C s
86 -1.069567 8 C px 39 0.938082 4 C px
41 -0.699486 4 C pz 8 -0.693171 2 C s
38 0.692590 4 C s 2 -0.678315 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107327D-01
MO Center= 3.6D-01, 1.8D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.846354 7 C pz 100 1.698204 9 C s
23 1.601819 3 C s 103 1.262427 9 C pz
71 -1.140398 7 C px 55 -1.010061 6 C s
85 -1.009817 8 C s 86 0.947520 8 C px
58 -0.911146 6 C pz 9 0.901966 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400398D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.168150 6 C s 85 -2.167590 8 C s
71 1.229726 7 C px 41 0.847725 4 C pz
24 0.797298 3 C px 73 0.760107 7 C pz
9 0.649512 2 C px 101 -0.635583 9 C px
11 -0.595452 2 C pz 113 -0.556759 11 H s
Vector 80 Occ=0.000000D+00 E= 2.519172D-01
MO Center= -1.3D-03, 5.7D-03, 1.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.889634 3 C s 55 -1.068513 6 C s
85 -1.069148 8 C s 41 -0.992785 4 C pz
9 0.842188 2 C px 70 -0.745296 7 C s
88 -0.699017 8 C pz 56 0.681985 6 C px
167 0.609568 16 N px 136 0.592978 14 O s
Vector 81 Occ=0.000000D+00 E= 2.635591D-01
MO Center= -6.5D-02, -9.9D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.831921 13 N pz 212 -0.813464 19 N px
167 0.704238 16 N px 136 -0.681010 14 O s
181 0.680931 17 O s 151 0.642881 15 O s
196 -0.642867 18 O s 226 0.636388 20 O s
241 -0.636330 21 O s 168 -0.575540 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553936D-01
MO Center= 2.9D-01, 5.9D-02, -5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.590290 4 C s 8 3.519956 2 C s
23 -2.964907 3 C s 55 -2.879349 6 C s
85 -2.862812 8 C s 39 2.691209 4 C px
86 2.637987 8 C px 26 2.587235 3 C pz
73 2.508366 7 C pz 58 -2.493792 6 C pz
Vector 83 Occ=0.000000D+00 E= 3.556155D-01
MO Center= -1.3D-01, 8.3D-02, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.398356 4 C pz 9 3.193039 2 C px
24 3.194797 3 C px 88 -2.904851 8 C pz
71 -2.716484 7 C px 56 -2.653976 6 C px
73 -1.869456 7 C pz 26 1.795581 3 C pz
58 1.271206 6 C pz 11 -1.210293 2 C pz
Vector 84 Occ=0.000000D+00 E= 3.665612D-01
MO Center= 3.2D-01, -4.0D-03, -5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.436260 7 C s 56 -2.211153 6 C px
73 1.922000 7 C pz 88 1.820982 8 C pz
23 -1.489868 3 C s 86 1.330954 8 C px
71 -1.194921 7 C px 169 -0.933944 16 N pz
9 -0.910315 2 C px 124 -0.892586 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718160D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496598 2 C s 38 -2.497110 4 C s
88 -1.424832 8 C pz 24 -1.355792 3 C px
58 1.350696 6 C pz 71 -1.321328 7 C px
212 1.056969 19 N px 56 -0.908251 6 C px
26 -0.839616 3 C pz 39 -0.834892 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150169D-01
MO Center= 9.0D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411071 7 C py 6 0.408808 2 C py
36 0.408674 4 C py 53 0.392434 6 C py
83 0.392939 8 C py 21 0.359697 3 C py
70 0.345813 7 C s 40 -0.306262 4 C py
87 -0.305734 8 C py 10 -0.301065 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258593D-01
MO Center= 3.6D-02, 2.2D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029027 7 C s 73 0.568202 7 C pz
55 0.531253 6 C s 85 0.531439 8 C s
122 0.524101 13 N px 86 0.503888 8 C px
23 0.498447 3 C s 169 -0.495552 16 N pz
51 -0.490207 6 C s 81 -0.490304 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331295D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.288869 8 C px 55 1.227981 6 C s
58 -1.232023 6 C pz 85 -1.225079 8 C s
122 -1.064961 13 N px 169 -0.903038 16 N pz
167 -0.582866 16 N px 101 -0.441177 9 C px
56 -0.430152 6 C px 71 0.407446 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365070D-01
MO Center= -8.0D-01, -8.7D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.785264 3 C pz 214 1.255993 19 N pz
24 -1.104508 3 C px 23 0.893566 3 C s
8 0.855606 2 C s 38 0.856946 4 C s
212 -0.776565 19 N px 55 -0.670755 6 C s
85 -0.674008 8 C s 39 0.625157 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602249D-01
MO Center= 4.8D-01, 1.5D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.848936 9 C py 98 -0.418901 9 C py
21 0.387991 3 C py 68 -0.348904 7 C py
10 -0.316698 2 C py 110 0.311658 10 H s
36 0.304259 4 C py 40 -0.304312 4 C py
6 0.301313 2 C py 25 -0.290024 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738564D-01
MO Center= 3.6D-01, -6.8D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.104989 2 C s 38 1.105418 4 C s
11 -0.987565 2 C pz 55 -0.961881 6 C s
85 -0.962387 8 C s 39 0.840423 4 C px
70 0.817075 7 C s 86 0.809624 8 C px
26 0.763552 3 C pz 58 -0.693256 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856197D-01
MO Center= -1.2D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589308 2 C py 40 -0.589889 4 C py
6 -0.530700 2 C py 36 0.528248 4 C py
53 0.377357 6 C py 83 -0.375028 8 C py
168 -0.351764 16 N py 123 0.338581 13 N py
88 -0.329644 8 C pz 58 0.298012 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.065644D-01
MO Center= 1.7D-01, -1.1D-02, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.506830 6 C px 88 1.321690 8 C pz
9 -1.011422 2 C px 41 -0.944397 4 C pz
71 0.922040 7 C px 101 -0.832054 9 C px
24 -0.755260 3 C px 86 0.747414 8 C px
8 0.672121 2 C s 38 -0.671219 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312558D-01
MO Center= -7.4D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.004538 3 C s 55 0.765900 6 C s
85 0.767047 8 C s 70 -0.716109 7 C s
8 -0.536243 2 C s 38 -0.536568 4 C s
82 -0.499133 8 C px 54 0.455726 6 C pz
22 -0.443563 3 C pz 102 -0.360970 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358081D-01
MO Center= -3.5D-01, 1.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.474292 7 C px 88 1.176601 8 C pz
56 1.093420 6 C px 24 -0.912221 3 C px
73 0.912288 7 C pz 101 -0.748890 9 C px
9 -0.589624 2 C px 41 -0.574092 4 C pz
26 -0.564263 3 C pz 103 -0.463833 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.385949D-01
MO Center= -1.5D-01, 1.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.720814 9 C py 25 0.536486 3 C py
57 -0.485568 6 C py 87 -0.481030 8 C py
21 -0.477233 3 C py 23 0.423154 3 C s
213 0.411216 19 N py 209 -0.393995 19 N py
83 0.356562 8 C py 70 -0.353471 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564218D-01
MO Center= 7.3D-02, -7.9D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675097 2 C py 40 -0.663911 4 C py
55 -0.642340 6 C s 85 0.642278 8 C s
87 -0.631787 8 C py 57 0.619228 6 C py
71 -0.417607 7 C px 36 0.401216 4 C py
53 -0.394599 6 C py 6 -0.390641 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717141D-01
MO Center= 2.0D-01, 5.4D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926536 3 C py 168 -0.919993 16 N py
123 -0.885683 13 N py 10 -0.727918 2 C py
40 -0.718852 4 C py 124 -0.670971 13 N pz
70 0.655471 7 C s 72 0.600127 7 C py
167 0.578247 16 N px 151 -0.550356 15 O s
Vector 99 Occ=0.000000D+00 E= 6.061523D-01
MO Center= 8.3D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.602697 7 C px 56 1.671882 6 C px
101 -1.673551 9 C px 73 1.608396 7 C pz
88 1.565622 8 C pz 85 -1.196744 8 C s
55 1.189196 6 C s 103 -1.033814 9 C pz
9 -0.899184 2 C px 24 -0.889021 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085417D-01
MO Center= 1.5D-01, 4.2D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.608893 3 C s 41 -1.234703 4 C pz
70 -1.220987 7 C s 9 1.151519 2 C px
56 1.062693 6 C px 169 0.934285 16 N pz
122 -0.928717 13 N px 88 -0.897859 8 C pz
55 -0.699756 6 C s 214 0.700313 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.276695D-01
MO Center= 5.1D-01, 5.9D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001371 13 N px 24 0.940574 3 C px
71 0.847977 7 C px 58 -0.824648 6 C pz
167 -0.814589 16 N px 9 0.767414 2 C px
86 -0.732784 8 C px 169 -0.700007 16 N pz
41 0.657465 4 C pz 55 0.630276 6 C s
Vector 102 Occ=0.000000D+00 E= 6.303959D-01
MO Center= -1.3D-01, 1.1D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.318411 7 C s 88 0.989677 8 C pz
56 -0.962692 6 C px 102 0.804877 9 C py
55 0.738940 6 C s 85 0.738780 8 C s
168 -0.726770 16 N py 41 0.706333 4 C pz
123 -0.708368 13 N py 8 -0.702486 2 C s
Vector 103 Occ=0.000000D+00 E= 6.336513D-01
MO Center= -5.6D-01, -6.3D-02, 9.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.803273 19 N pz 211 0.792428 19 N s
103 -0.693806 9 C pz 73 -0.626667 7 C pz
11 -0.594040 2 C pz 39 0.561681 4 C px
70 0.560602 7 C s 212 -0.503767 19 N px
101 0.440630 9 C px 26 0.418040 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.528544D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579852 7 C pz 103 1.244595 9 C pz
71 -0.982892 7 C px 101 -0.772721 9 C px
56 -0.759672 6 C px 88 0.754258 8 C pz
55 -0.705388 6 C s 85 -0.705316 8 C s
211 0.539740 19 N s 66 0.524976 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862469D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.808917 2 C s 24 -1.802409 3 C px
38 -1.809559 4 C s 212 1.671367 19 N px
39 -1.339023 4 C px 58 1.329974 6 C pz
124 1.268464 13 N pz 26 -1.115480 3 C pz
88 -1.097261 8 C pz 168 -1.067542 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915437D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.704946 7 C s 88 2.515368 8 C pz
56 -2.431612 6 C px 124 -1.650191 13 N pz
8 -1.604949 2 C s 38 -1.604469 4 C s
211 1.414633 19 N s 167 1.332641 16 N px
11 1.302775 2 C pz 41 1.247868 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996882D-01
MO Center= -4.4D-01, 5.3D-02, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.079918 3 C px 212 -1.664222 19 N px
26 1.286820 3 C pz 9 1.113576 2 C px
214 -1.029555 19 N pz 41 0.958972 4 C pz
8 -0.939957 2 C s 38 0.939929 4 C s
168 -0.940619 16 N py 123 0.925097 13 N py
Vector 108 Occ=0.000000D+00 E= 7.044341D-01
MO Center= -2.2D-01, -5.4D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.378013 3 C py 72 -1.292902 7 C py
23 -1.219647 3 C s 40 -0.903763 4 C py
57 0.905765 6 C py 10 -0.872760 2 C py
87 0.861362 8 C py 70 0.754100 7 C s
41 0.724512 4 C pz 102 0.694995 9 C py
Vector 109 Occ=0.000000D+00 E= 7.140978D-01
MO Center= -4.3D-02, -1.0D-01, 6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.883494 7 C py 87 0.861392 8 C py
57 0.839392 6 C py 102 0.771108 9 C py
213 0.723036 19 N py 55 0.637596 6 C s
85 0.635486 8 C s 111 0.612047 10 H s
25 -0.600206 3 C py 11 0.531146 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183814D-01
MO Center= 1.6D-01, 1.4D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.671396 8 C pz 24 1.575353 3 C px
56 -1.472051 6 C px 41 1.144662 4 C pz
11 -0.995329 2 C pz 26 0.970775 3 C pz
124 0.968792 13 N pz 55 0.903768 6 C s
85 -0.898115 8 C s 58 0.818783 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191281D-01
MO Center= -7.2D-01, 4.3D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.602980 3 C s 39 -2.730230 4 C px
11 2.122092 2 C pz 86 -1.999441 8 C px
70 -1.871009 7 C s 9 1.848215 2 C px
73 -1.849604 7 C pz 55 1.664169 6 C s
85 1.670199 8 C s 2 -1.569960 1 H s
Vector 112 Occ=0.000000D+00 E= 7.336266D-01
MO Center= 4.7D-01, -5.0D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.215005 6 C s 85 -2.213154 8 C s
71 1.767750 7 C px 8 -1.577189 2 C s
38 1.575803 4 C s 88 1.390076 8 C pz
24 1.133735 3 C px 73 1.093206 7 C pz
124 -1.096669 13 N pz 56 1.042598 6 C px
Vector 113 Occ=0.000000D+00 E= 7.578068D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.536461 6 C s 85 1.518516 8 C s
11 1.255145 2 C pz 39 -1.086784 4 C px
26 -1.066395 3 C pz 211 0.914697 19 N s
70 -0.885653 7 C s 102 -0.834610 9 C py
124 0.818348 13 N pz 111 -0.775946 10 H s
Vector 114 Occ=0.000000D+00 E= 7.599978D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719556 2 C px 85 -1.709313 8 C s
55 1.693736 6 C s 212 1.306385 19 N px
41 1.282500 4 C pz 121 1.275135 13 N s
39 1.263588 4 C px 166 -1.269754 16 N s
49 1.160027 5 H s 2 -1.152549 1 H s
Vector 115 Occ=0.000000D+00 E= 7.862887D-01
MO Center= 6.4D-02, 1.4D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.242538 2 C pz 55 2.201143 6 C s
85 2.202611 8 C s 39 -2.155849 4 C px
26 -1.793912 3 C pz 211 1.427060 19 N s
2 -1.260224 1 H s 49 -1.260280 5 H s
86 -1.232883 8 C px 58 1.194985 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991322D-01
MO Center= 6.1D-01, -4.4D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.789060 3 C px 55 0.683631 6 C s
85 -0.680668 8 C s 121 -0.663008 13 N s
166 0.665062 16 N s 11 -0.575116 2 C pz
183 0.553682 17 O py 153 0.548771 15 O py
198 -0.547564 18 O py 138 -0.521003 14 O py
Vector 117 Occ=0.000000D+00 E= 8.116642D-01
MO Center= 3.2D-01, -9.6D-02, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.772249 3 C s 39 -1.653603 4 C px
86 -1.635657 8 C px 73 -1.572070 7 C pz
11 1.303135 2 C pz 58 1.258861 6 C pz
56 1.214753 6 C px 70 -1.187735 7 C s
26 -1.150612 3 C pz 9 1.071971 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236547D-01
MO Center= 8.9D-02, 2.7D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.904951 3 C s 70 -1.837291 7 C s
56 1.237225 6 C px 88 -1.218546 8 C pz
9 1.019589 2 C px 41 -0.943634 4 C pz
111 0.887914 10 H s 73 -0.690688 7 C pz
211 0.600150 19 N s 242 -0.555045 21 O px
Vector 119 Occ=0.000000D+00 E= 8.435833D-01
MO Center= 6.0D-01, 1.2D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.140987 3 C px 55 1.920793 6 C s
85 -1.919896 8 C s 41 1.748440 4 C pz
9 1.650197 2 C px 26 1.324413 3 C pz
8 -1.299074 2 C s 38 1.296459 4 C s
124 -1.014455 13 N pz 167 -0.942642 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573856D-01
MO Center= 2.0D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.656694 7 C s 100 -1.556609 9 C s
23 -1.217420 3 C s 88 0.931781 8 C pz
8 -0.851847 2 C s 38 -0.853292 4 C s
58 0.820916 6 C pz 56 -0.644721 6 C px
41 0.640573 4 C pz 66 -0.621834 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641211D-01
MO Center= -1.3D+00, 6.4D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709539 20 O py 243 -0.708561 21 O py
224 -0.580575 20 O py 239 0.580052 21 O py
85 -0.334997 8 C s 55 0.332898 6 C s
123 0.330728 13 N py 168 -0.325305 16 N py
88 -0.307034 8 C pz 56 -0.280680 6 C px
Vector 122 Occ=0.000000D+00 E= 8.776088D-01
MO Center= 2.6D-01, 6.2D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.375330 2 C s 38 -1.353393 4 C s
56 -0.851774 6 C px 88 -0.813284 8 C pz
71 -0.666905 7 C px 34 0.642600 4 C s
4 -0.636810 2 C s 121 -0.543298 13 N s
166 0.543364 16 N s 11 -0.528463 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.785997D-01
MO Center= 5.4D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.194760 7 C s 100 -1.105156 9 C s
124 -1.090064 13 N pz 23 1.063970 3 C s
136 0.916237 14 O s 168 -0.918715 16 N py
181 0.904535 17 O s 167 0.898544 16 N px
123 -0.878859 13 N py 88 0.837578 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.911340D-01
MO Center= 2.2D-01, -1.1D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.215033 8 C pz 56 1.775188 6 C px
71 1.691592 7 C px 58 -1.354986 6 C pz
8 -1.191378 2 C s 38 1.188643 4 C s
11 1.090298 2 C pz 73 1.044545 7 C pz
124 -1.002533 13 N pz 168 0.988476 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920144D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.216795 3 C s 100 1.129155 9 C s
9 0.928351 2 C px 70 0.871673 7 C s
41 -0.821746 4 C pz 113 -0.816426 11 H s
115 -0.811319 12 H s 181 0.633023 17 O s
136 0.622366 14 O s 103 -0.613041 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118622D-01
MO Center= -8.0D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.638527 19 N s 23 1.354937 3 C s
41 -0.931541 4 C pz 85 -0.935401 8 C s
55 -0.906189 6 C s 241 -0.821258 21 O s
226 -0.810008 20 O s 9 0.742293 2 C px
73 0.708491 7 C pz 227 0.598378 20 O px
Vector 127 Occ=0.000000D+00 E= 9.124192D-01
MO Center= -1.3D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.019452 7 C px 88 2.736942 8 C pz
56 2.127989 6 C px 58 -1.859344 6 C pz
73 1.856200 7 C pz 11 1.599221 2 C pz
41 -1.567140 4 C pz 24 -1.165745 3 C px
55 1.138162 6 C s 85 -1.114597 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220607D-01
MO Center= -1.6D+00, -9.5D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.149664 19 N py 243 -0.935951 21 O py
228 -0.918832 20 O py 55 0.733347 6 C s
85 0.734039 8 C s 11 0.622773 2 C pz
239 0.532783 21 O py 224 0.527186 20 O py
25 -0.492970 3 C py 39 -0.490039 4 C px
Vector 129 Occ=0.000000D+00 E= 9.600287D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.374345 9 C s 11 -1.003960 2 C pz
39 0.938889 4 C px 214 0.791478 19 N pz
124 0.749869 13 N pz 55 -0.724644 6 C s
85 -0.723892 8 C s 121 -0.699293 13 N s
151 0.697470 15 O s 166 -0.699992 16 N s
Vector 130 Occ=0.000000D+00 E= 9.816236D-01
MO Center= -4.8D-01, 1.7D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.919319 7 C s 86 1.627662 8 C px
39 1.591988 4 C px 26 1.450982 3 C pz
73 1.427038 7 C pz 11 -1.314505 2 C pz
58 -1.254210 6 C pz 100 -1.256013 9 C s
55 -1.217292 6 C s 85 -1.217618 8 C s
Vector 131 Occ=0.000000D+00 E= 9.910822D-01
MO Center= 3.2D-01, 1.7D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.094055 9 C s 122 0.976963 13 N px
169 -0.788599 16 N pz 226 0.782016 20 O s
241 0.781658 21 O s 11 0.758740 2 C pz
96 -0.758836 9 C s 214 -0.757420 19 N pz
39 -0.672861 4 C px 113 -0.647596 11 H s
Vector 132 Occ=0.000000D+00 E= 9.940148D-01
MO Center= 4.7D-01, -1.2D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.777139 6 C s 85 -2.777277 8 C s
71 2.000889 7 C px 73 1.238025 7 C pz
88 0.816296 8 C pz 58 -0.715545 6 C pz
51 -0.596360 6 C s 81 0.596778 8 C s
56 0.552009 6 C px 9 0.542590 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002586D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.507014 2 C pz 8 1.488176 2 C s
38 -1.487443 4 C s 55 -1.363901 6 C s
85 1.362741 8 C s 39 1.224775 4 C px
2 -1.183248 1 H s 49 1.183995 5 H s
24 -1.155743 3 C px 41 -0.926483 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022096D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.450579 8 C pz 56 2.038444 6 C px
71 1.594690 7 C px 58 -1.390239 6 C pz
121 1.395342 13 N s 166 -1.391549 16 N s
8 -1.146570 2 C s 38 1.147130 4 C s
151 -1.059468 15 O s 196 1.060046 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027178D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.459887 3 C s 39 -1.099730 4 C px
58 1.081530 6 C pz 9 0.990602 2 C px
100 -0.966771 9 C s 86 -0.938113 8 C px
8 -0.787873 2 C s 38 -0.786585 4 C s
70 0.772819 7 C s 11 0.731495 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038033D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.625637 9 C s 73 2.263956 7 C pz
56 -1.809074 6 C px 23 -1.790504 3 C s
71 -1.441873 7 C px 86 1.405239 8 C px
88 1.345473 8 C pz 70 1.236669 7 C s
169 -0.931109 16 N pz 102 0.835585 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046215D+00
MO Center= 9.6D-02, 5.4D-02, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.523261 7 C px 88 2.534097 8 C pz
56 2.104392 6 C px 8 -1.887152 2 C s
38 1.886148 4 C s 73 1.572490 7 C pz
58 -1.417685 6 C pz 169 1.077086 16 N pz
122 1.022524 13 N px 41 -0.845201 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065063D+00
MO Center= 3.9D-01, -1.9D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.462515 2 C s 38 -1.466961 4 C s
121 1.363299 13 N s 166 -1.363059 16 N s
167 1.091222 16 N px 55 1.011154 6 C s
85 -1.011597 8 C s 136 -1.005013 14 O s
181 1.006771 17 O s 71 0.932859 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086753D+00
MO Center= 5.0D-01, -8.8D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.241864 7 C s 8 -3.315632 2 C s
38 -3.324199 4 C s 88 2.923610 8 C pz
56 -2.391759 6 C px 58 1.763919 6 C pz
23 1.647699 3 C s 73 -1.226331 7 C pz
100 -1.224630 9 C s 196 -1.209529 18 O s
Vector 140 Occ=0.000000D+00 E= 1.089832D+00
MO Center= -6.7D-02, -6.6D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116201 13 N s 166 -1.106193 16 N s
58 -0.871454 6 C pz 86 -0.872335 8 C px
8 -0.740575 2 C s 38 0.704123 4 C s
151 -0.679265 15 O s 196 0.665584 18 O s
41 0.613267 4 C pz 136 -0.604545 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102144D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.278003 8 C px 121 -2.222823 13 N s
166 -2.222436 16 N s 122 1.885631 13 N px
58 -1.744442 6 C pz 169 -1.606235 16 N pz
56 -1.595948 6 C px 214 1.422111 19 N pz
55 1.255610 6 C s 85 1.255614 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159619D+00
MO Center= -4.4D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.326498 8 C pz 56 5.083486 6 C px
41 -4.833613 4 C pz 24 -4.345102 3 C px
9 -4.087390 2 C px 71 3.720552 7 C px
26 -2.680937 3 C pz 11 2.592940 2 C pz
73 2.313284 7 C pz 58 -1.773841 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163959D+00
MO Center= -2.6D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.764479 3 C s 85 -2.132199 8 C s
55 -2.108669 6 C s 121 1.706652 13 N s
166 1.679654 16 N s 214 1.672091 19 N pz
9 1.540276 2 C px 73 1.347514 7 C pz
211 -1.336601 19 N s 41 -1.319735 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.181203D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.993202 7 C px 88 2.864337 8 C pz
55 2.807481 6 C s 85 -2.809521 8 C s
58 -2.714067 6 C pz 121 2.609041 13 N s
166 -2.610192 16 N s 56 1.845084 6 C px
73 1.851410 7 C pz 9 -1.737306 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184148D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.293903 3 C s 55 -0.919416 6 C s
85 -0.894162 8 C s 70 0.789205 7 C s
211 -0.784053 19 N s 219 -0.738038 19 N dyz
214 0.675778 19 N pz 73 0.669978 7 C pz
31 0.632202 3 C dyz 9 0.627827 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217692D+00
MO Center= 1.9D-01, 6.2D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.362085 13 N s 166 -2.361809 16 N s
23 2.215936 3 C s 70 1.903827 7 C s
136 1.878756 14 O s 181 1.879254 17 O s
8 -1.840573 2 C s 38 -1.845263 4 C s
73 1.680639 7 C pz 151 1.549636 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248243D+00
MO Center= -4.0D-01, 4.2D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.726713 3 C px 8 4.331844 2 C s
38 -4.330833 4 C s 26 -2.922315 3 C pz
41 -1.796228 4 C pz 9 -1.763717 2 C px
212 1.570795 19 N px 55 0.992710 6 C s
85 -0.994784 8 C s 214 0.973300 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276541D+00
MO Center= -3.7D-02, 8.3D-03, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.470089 6 C s 85 2.471039 8 C s
39 2.267596 4 C px 56 -2.026883 6 C px
86 -1.988117 8 C px 121 1.962626 13 N s
166 -1.965148 16 N s 11 1.818098 2 C pz
9 1.462171 2 C px 8 -1.377137 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287581D+00
MO Center= -1.1D+00, 3.9D-03, 1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.199131 8 C px 8 1.129405 2 C s
38 -1.128724 4 C s 121 -0.983638 13 N s
166 0.984143 16 N s 58 0.930898 6 C pz
39 -0.894981 4 C px 56 0.835012 6 C px
55 0.786244 6 C s 85 -0.787182 8 C s
Vector 150 Occ=0.000000D+00 E= 1.298113D+00
MO Center= 1.4D-01, 7.5D-03, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.146211 9 C s 211 -2.563596 19 N s
23 2.255151 3 C s 26 1.972124 3 C pz
73 1.958143 7 C pz 151 1.258204 15 O s
196 1.257241 18 O s 24 -1.215426 3 C px
71 -1.214601 7 C px 214 1.214875 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320439D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.529923 19 N s 26 -1.924633 3 C pz
39 -1.234203 4 C px 24 1.184718 3 C px
11 1.037115 2 C pz 9 0.693279 2 C px
88 -0.659787 8 C pz 56 0.623606 6 C px
226 -0.616356 20 O s 241 -0.616213 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332690D+00
MO Center= 2.5D-01, 7.6D-02, -4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.985201 2 C s 38 -2.990458 4 C s
24 -1.799566 3 C px 56 -1.524821 6 C px
88 -1.432512 8 C pz 166 -1.306787 16 N s
55 1.294209 6 C s 121 1.284614 13 N s
85 -1.271486 8 C s 26 -1.120197 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335646D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.544723 7 C s 85 -1.589002 8 C s
55 -1.574243 6 C s 121 1.536625 13 N s
166 1.516025 16 N s 136 -1.443617 14 O s
181 -1.447300 17 O s 88 1.143672 8 C pz
100 1.000793 9 C s 58 0.904473 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341653D+00
MO Center= -6.6D-01, 6.0D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.959522 2 C s 38 -0.960394 4 C s
58 0.735621 6 C pz 86 0.625965 8 C px
43 0.589163 4 C dxy 28 -0.572443 3 C dxy
13 0.557012 2 C dxy 24 -0.424909 3 C px
216 0.410778 19 N dxy 75 0.391456 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382440D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.335129 7 C s 26 -4.100807 3 C pz
211 3.656201 19 N s 56 -2.996146 6 C px
24 2.540278 3 C px 73 2.523165 7 C pz
88 2.296126 8 C pz 8 -2.163506 2 C s
38 -2.157385 4 C s 86 2.146972 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393581D+00
MO Center= 1.4D-01, -3.6D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.854303 2 C s 38 -3.856754 4 C s
24 -3.045116 3 C px 136 1.929692 14 O s
181 -1.929712 17 O s 26 -1.889094 3 C pz
9 -1.879513 2 C px 121 -1.844160 13 N s
166 1.839470 16 N s 58 1.623450 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433274D+00
MO Center= 4.5D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.773872 8 C px 58 3.265721 6 C pz
151 -2.449590 15 O s 196 2.450364 18 O s
8 2.251883 2 C s 38 -2.251000 4 C s
122 2.038843 13 N px 56 1.937792 6 C px
169 1.868171 16 N pz 39 -1.831543 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456759D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.262918 3 C s 211 -3.234729 19 N s
226 2.837793 20 O s 241 2.837385 21 O s
100 -2.559130 9 C s 9 1.782645 2 C px
41 -1.693607 4 C pz 73 -1.646773 7 C pz
8 -1.566272 2 C s 38 -1.562341 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493420D+00
MO Center= 2.9D-01, 1.5D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.322540 8 C pz 124 -2.913317 13 N pz
136 2.825843 14 O s 181 -2.820137 17 O s
58 -2.592311 6 C pz 8 -2.531847 2 C s
38 2.530286 4 C s 167 -2.512178 16 N px
56 2.402515 6 C px 151 -2.363887 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503486D+00
MO Center= 5.8D-01, 6.8D-03, -9.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.248870 9 C s 73 3.118388 7 C pz
70 -2.870938 7 C s 136 -2.730200 14 O s
181 -2.733179 17 O s 58 -2.527035 6 C pz
86 1.949303 8 C px 71 -1.936620 7 C px
167 -1.826708 16 N px 88 -1.730266 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541292D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.841463 7 C s 56 -3.472378 6 C px
88 2.966911 8 C pz 73 2.352978 7 C pz
151 -2.327720 15 O s 196 -2.325797 18 O s
55 -2.133196 6 C s 85 -2.132647 8 C s
124 -2.027586 13 N pz 86 1.818663 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565177D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.672141 3 C s 100 1.901708 9 C s
211 -1.872007 19 N s 8 -1.525573 2 C s
38 -1.526002 4 C s 226 1.265361 20 O s
241 1.265773 21 O s 70 -1.152869 7 C s
73 1.100298 7 C pz 26 -0.870843 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595638D+00
MO Center= -1.2D+00, 6.3D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.992917 3 C px 212 -5.162106 19 N px
8 -5.029432 2 C s 38 5.020797 4 C s
226 4.695305 20 O s 241 -4.695720 21 O s
26 3.705033 3 C pz 214 -3.193025 19 N pz
9 2.279527 2 C px 41 2.176709 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603585D+00
MO Center= -1.2D+00, 6.9D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.912541 4 C s 8 0.892725 2 C s
249 -0.804412 21 O dyz 231 0.691161 20 O dxy
25 -0.654925 3 C py 23 -0.593994 3 C s
88 -0.596657 8 C pz 136 -0.542369 14 O s
181 -0.544742 17 O s 31 -0.487477 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616772D+00
MO Center= 7.1D-02, 4.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.760736 2 C s 38 4.753278 4 C s
55 -4.229652 6 C s 85 -4.225487 8 C s
23 -3.742697 3 C s 58 -2.953540 6 C pz
11 -2.711529 2 C pz 39 2.703232 4 C px
86 2.408889 8 C px 26 2.004979 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619674D+00
MO Center= 7.1D-02, -1.6D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.051059 3 C px 38 0.954272 4 C s
8 -0.887262 2 C s 26 0.670680 3 C pz
212 -0.519140 19 N px 71 0.473676 7 C px
44 -0.362535 4 C dxz 156 -0.348679 15 O dxy
85 -0.345569 8 C s 9 0.339205 2 C px
Vector 167 Occ=0.000000D+00 E= 1.625910D+00
MO Center= 9.4D-02, 3.3D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.724145 19 N s 55 1.573857 6 C s
85 1.571937 8 C s 73 -1.434935 7 C pz
100 -1.365084 9 C s 70 -1.247303 7 C s
136 -1.110755 14 O s 181 -1.109801 17 O s
23 1.007950 3 C s 86 -0.947593 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649497D+00
MO Center= -3.8D-01, -2.1D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.207143 3 C px 8 -1.439821 2 C s
38 1.443983 4 C s 26 1.365587 3 C pz
41 1.069074 4 C pz 121 -0.817181 13 N s
166 0.814440 16 N s 11 -0.807953 2 C pz
212 -0.807943 19 N px 9 0.794053 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661348D+00
MO Center= 2.3D-01, 3.1D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.879462 6 C px 71 1.682908 7 C px
88 1.642770 8 C pz 181 -1.143981 17 O s
169 1.107213 16 N pz 136 1.061417 14 O s
166 0.992164 16 N s 196 0.995618 18 O s
124 -0.887499 13 N pz 151 -0.887040 15 O s
Vector 170 Occ=0.000000D+00 E= 1.661734D+00
MO Center= 4.1D-01, -6.6D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.722673 7 C pz 100 4.153042 9 C s
85 -2.896025 8 C s 55 -2.825530 6 C s
71 -2.830803 7 C px 86 2.791886 8 C px
58 -2.222074 6 C pz 70 1.768923 7 C s
56 -1.570833 6 C px 38 1.397761 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687612D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224758 6 C s 85 -4.224173 8 C s
8 3.922031 2 C s 38 3.921565 4 C s
70 3.611814 7 C s 23 -3.261549 3 C s
39 2.600980 4 C px 11 -2.438089 2 C pz
73 2.264562 7 C pz 26 2.195632 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705307D+00
MO Center= -1.8D+00, 6.4D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194700 21 O dyz 231 1.142835 20 O dxy
234 -0.378031 20 O dyz 56 0.321790 6 C px
88 0.321942 8 C pz 121 -0.199733 13 N s
166 0.199398 16 N s 38 0.194392 4 C s
8 -0.192806 2 C s 71 0.180496 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723306D+00
MO Center= 6.0D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.283003 3 C px 41 1.061464 4 C pz
9 0.881469 2 C px 212 -0.852827 19 N px
26 0.792252 3 C pz 226 0.789148 20 O s
241 -0.789487 21 O s 88 -0.743097 8 C pz
55 0.625786 6 C s 85 -0.618730 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725193D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.276458 7 C s 56 -1.936579 6 C px
88 1.620724 8 C pz 73 1.557442 7 C pz
211 1.514836 19 N s 55 -1.277560 6 C s
85 -1.279594 8 C s 86 1.088983 8 C px
71 -0.953387 7 C px 23 -0.799745 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738178D+00
MO Center= 3.3D-01, 3.4D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.469025 7 C px 212 1.183126 19 N px
226 -1.181689 20 O s 241 1.182678 21 O s
24 -1.060035 3 C px 58 -0.960304 6 C pz
151 -0.961884 15 O s 196 0.961535 18 O s
136 0.931568 14 O s 181 -0.931313 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770816D+00
MO Center= -5.2D-01, 1.1D-01, 7.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.866402 4 C s 8 2.766888 2 C s
24 -1.918076 3 C px 58 1.440218 6 C pz
86 1.410952 8 C px 26 -1.247828 3 C pz
55 1.087922 6 C s 39 -1.066911 4 C px
85 -1.032140 8 C s 9 -0.957627 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771586D+00
MO Center= 6.6D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.759853 3 C s 100 2.664018 9 C s
70 -2.361419 7 C s 8 -2.320786 2 C s
38 -2.181333 4 C s 26 -1.922515 3 C pz
39 -1.810121 4 C px 11 1.527724 2 C pz
85 1.356945 8 C s 55 1.310529 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801761D+00
MO Center= 3.8D-02, 2.0D-02, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.514192 2 C s 38 7.526340 4 C s
55 -7.279570 6 C s 85 -7.295018 8 C s
23 -6.679009 3 C s 26 5.409307 3 C pz
39 5.219653 4 C px 73 5.166027 7 C pz
11 -4.767404 2 C pz 70 4.224642 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804307D+00
MO Center= 1.9D-01, 4.2D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.591099 7 C px 55 1.121717 6 C s
58 -1.075109 6 C pz 121 1.048042 13 N s
166 -1.035021 16 N s 85 -0.979782 8 C s
86 -0.966723 8 C px 73 0.909617 7 C pz
8 -0.708304 2 C s 88 0.624993 8 C pz
Vector 180 Occ=0.000000D+00 E= 1.809718D+00
MO Center= -8.4D-01, -2.4D-02, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.463314 2 C s 38 3.468256 4 C s
23 -3.211841 3 C s 55 -3.178569 6 C s
85 -3.187577 8 C s 70 2.702365 7 C s
39 2.309697 4 C px 73 2.231909 7 C pz
86 2.238283 8 C px 58 -2.106424 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835195D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.466167 6 C pz 71 -3.421648 7 C px
88 -3.195723 8 C pz 86 2.281035 8 C px
121 -2.281376 13 N s 166 2.277713 16 N s
73 -2.115406 7 C pz 8 2.025404 2 C s
38 -2.028051 4 C s 56 -1.843298 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839579D+00
MO Center= -1.2D+00, 5.7D-02, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.026770 19 N s 23 2.958794 3 C s
55 2.605473 6 C s 85 2.607340 8 C s
73 -2.539118 7 C pz 70 -2.242075 7 C s
8 -2.163747 2 C s 38 -2.167404 4 C s
86 -2.154517 8 C px 58 1.966993 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842917D+00
MO Center= -1.1D-01, 1.5D-02, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.919309 7 C s 8 2.628166 2 C s
38 2.627260 4 C s 23 -2.544391 3 C s
55 -2.512464 6 C s 85 -2.513074 8 C s
86 1.895092 8 C px 39 1.872590 4 C px
73 1.825612 7 C pz 58 -1.720850 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853368D+00
MO Center= 4.6D-01, 4.4D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.023152 7 C pz 70 2.696131 7 C s
86 2.684002 8 C px 121 -2.606701 13 N s
166 -2.607300 16 N s 100 2.101040 9 C s
56 -2.025734 6 C px 58 -2.002108 6 C pz
71 -1.863657 7 C px 55 -1.652790 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856469D+00
MO Center= 5.5D-01, 2.8D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.208992 6 C px 121 -2.095361 13 N s
166 2.097054 16 N s 88 1.866735 8 C pz
71 1.717189 7 C px 86 1.193676 8 C px
9 -1.088897 2 C px 73 1.060819 7 C pz
41 -0.917453 4 C pz 24 -0.840536 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899734D+00
MO Center= -1.5D-01, 3.8D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.450947 6 C px 88 1.352013 8 C pz
71 1.158127 7 C px 9 -0.969110 2 C px
41 -0.797788 4 C pz 73 0.716203 7 C pz
169 0.703624 16 N pz 122 0.622864 13 N px
86 0.562934 8 C px 39 -0.559149 4 C px
Vector 187 Occ=0.000000D+00 E= 1.905139D+00
MO Center= 4.3D-01, -1.6D-02, -7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.737808 7 C s 211 1.243557 19 N s
56 -1.201988 6 C px 26 -1.062449 3 C pz
88 1.030637 8 C pz 8 -0.794934 2 C s
38 -0.795322 4 C s 41 0.692085 4 C pz
24 0.664880 3 C px 122 0.635187 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947496D+00
MO Center= 2.3D-01, 1.4D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.687767 7 C s 73 3.670615 7 C pz
56 -3.313947 6 C px 86 3.111407 8 C px
100 2.498108 9 C s 71 -2.279772 7 C px
169 -2.184319 16 N pz 88 2.168555 8 C pz
23 -2.056123 3 C s 58 -1.807935 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960680D+00
MO Center= 6.4D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.240952 16 N px 8 2.123531 2 C s
38 -2.124333 4 C s 124 1.973178 13 N pz
136 -1.979669 14 O s 181 1.979958 17 O s
58 1.714230 6 C pz 86 1.443107 8 C px
122 1.226976 13 N px 24 -1.211090 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969355D+00
MO Center= -5.8D-01, 4.9D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.406096 7 C s 23 -1.946099 3 C s
214 -1.628049 19 N pz 88 1.494042 8 C pz
167 1.262609 16 N px 56 -1.159166 6 C px
124 -1.077086 13 N pz 136 1.035455 14 O s
181 1.030424 17 O s 8 -1.007119 2 C s
Vector 191 Occ=0.000000D+00 E= 1.984992D+00
MO Center= 3.8D-02, 2.8D-02, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.867061 15 O s 212 -1.871291 19 N px
169 -1.857957 16 N pz 196 -1.865403 18 O s
226 1.541621 20 O s 241 -1.540313 21 O s
122 -1.371678 13 N px 124 1.311145 13 N pz
55 1.230416 6 C s 85 -1.230453 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995503D+00
MO Center= 3.3D-01, -6.8D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.737124 13 N pz 136 -2.393737 14 O s
167 -2.404447 16 N px 181 -2.393535 17 O s
23 -2.168131 3 C s 70 -2.029565 7 C s
151 1.890797 15 O s 196 1.890284 18 O s
168 1.695197 16 N py 8 1.619738 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024282D+00
MO Center= 2.1D-01, 1.4D-02, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.871346 19 N px 90 0.807874 8 C dxy
55 0.788867 6 C s 85 -0.788775 8 C s
63 0.779056 6 C dyz 226 -0.700192 20 O s
241 0.700793 21 O s 8 0.694915 2 C s
38 -0.692646 4 C s 16 -0.574370 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033582D+00
MO Center= -8.5D-01, 4.1D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.691630 19 N px 24 4.590684 3 C px
8 -3.663990 2 C s 38 3.659422 4 C s
226 3.604411 20 O s 241 -3.605124 21 O s
214 -2.900688 19 N pz 26 2.841507 3 C pz
9 2.226587 2 C px 41 1.933961 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050697D+00
MO Center= -1.5D-02, -1.4D-02, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.613911 4 C s 8 2.600154 2 C s
58 -2.491898 6 C pz 55 -2.394564 6 C s
85 -2.390067 8 C s 73 2.173656 7 C pz
86 2.149104 8 C px 100 2.099552 9 C s
23 -1.947294 3 C s 71 -1.339544 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064904D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.875809 3 C dyz 246 0.700825 21 O dxy
26 0.644471 3 C pz 234 -0.605708 20 O dyz
13 -0.562394 2 C dxy 214 0.556866 19 N pz
73 0.549702 7 C pz 70 0.532675 7 C s
28 -0.505175 3 C dxy 100 0.503834 9 C s
Vector 197 Occ=0.000000D+00 E= 2.084755D+00
MO Center= 2.4D-01, -3.9D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.913007 2 C s 38 -2.908814 4 C s
212 2.221633 19 N px 24 -2.187011 3 C px
71 -1.773984 7 C px 56 -1.711628 6 C px
88 -1.692444 8 C pz 226 -1.574290 20 O s
241 1.574950 21 O s 214 1.373512 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107336D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.514526 7 C pz 70 3.378509 7 C s
100 2.490619 9 C s 55 -2.455841 6 C s
85 -2.455044 8 C s 86 2.399798 8 C px
71 -2.172934 7 C px 56 -2.036963 6 C px
121 -2.011652 13 N s 166 -2.012869 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124695D+00
MO Center= 2.4D-01, -1.0D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.636318 7 C s 100 -0.598467 9 C s
63 -0.526772 6 C dyz 16 -0.517091 2 C dyz
107 -0.510119 9 C dyy 43 0.502571 4 C dxy
90 0.500344 8 C dxy 110 0.482686 10 H s
246 0.481353 21 O dxy 85 -0.465667 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146574D+00
MO Center= 1.5D-01, 6.4D-02, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.731122 7 C px 88 2.155680 8 C pz
55 1.920110 6 C s 85 -1.915372 8 C s
56 1.735476 6 C px 8 -1.718351 2 C s
38 1.714959 4 C s 73 1.685361 7 C pz
58 -1.350783 6 C pz 28 0.843352 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172394D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.735267 7 C s 55 -2.050214 6 C s
85 -2.052004 8 C s 73 1.826967 7 C pz
56 -1.348672 6 C px 100 1.201220 9 C s
71 -1.131706 7 C px 88 1.064064 8 C pz
23 -1.056677 3 C s 86 0.910455 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232243D+00
MO Center= 8.3D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.915845 19 N s 70 0.856708 7 C s
108 -0.840082 9 C dyz 78 -0.643444 7 C dyz
26 0.626569 3 C pz 100 -0.597876 9 C s
105 0.448173 9 C dxy 110 0.440859 10 H s
169 -0.429090 16 N pz 75 0.412884 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234860D+00
MO Center= 2.1D-01, 4.1D-02, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.393417 6 C px 121 -2.225489 13 N s
166 2.226118 16 N s 86 1.901536 8 C px
88 1.723455 8 C pz 71 1.596484 7 C px
55 1.002067 6 C s 85 -1.000520 8 C s
73 0.986556 7 C pz 58 0.933724 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279059D+00
MO Center= 7.0D-01, 5.2D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.634039 2 C s 38 -3.619500 4 C s
71 -3.600455 7 C px 88 -3.421493 8 C pz
58 2.794208 6 C pz 56 -2.423540 6 C px
73 -2.225111 7 C pz 55 -2.075716 6 C s
85 2.066591 8 C s 121 -1.728726 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301153D+00
MO Center= -5.3D-01, 2.5D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.467448 2 C s 38 5.476215 4 C s
211 -4.430339 19 N s 26 4.339684 3 C pz
55 -3.318868 6 C s 85 -3.324053 8 C s
39 3.233181 4 C px 11 -3.180405 2 C pz
23 -2.815164 3 C s 24 -2.679547 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329190D+00
MO Center= 5.1D-01, -6.8D-02, -8.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.195516 13 N s 166 1.193003 16 N s
56 1.127129 6 C px 86 1.112999 8 C px
9 -0.906123 2 C px 24 -0.857945 3 C px
71 0.852421 7 C px 41 -0.791017 4 C pz
8 0.716530 2 C s 38 -0.713569 4 C s
Vector 207 Occ=0.000000D+00 E= 2.342974D+00
MO Center= -1.1D-01, 6.3D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.647137 19 N s 26 1.627459 3 C pz
70 1.635440 7 C s 23 -1.241519 3 C s
9 -1.041775 2 C px 24 -1.007319 3 C px
39 0.919843 4 C px 8 0.850251 2 C s
38 0.851272 4 C s 41 0.707906 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.376008D+00
MO Center= -1.1D+00, 3.3D-02, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.452865 7 C s 219 -1.059678 19 N dyz
246 0.757749 21 O dxy 31 -0.719492 3 C dyz
231 -0.702180 20 O dxy 211 -0.689427 19 N s
56 -0.679270 6 C px 26 0.670325 3 C pz
216 0.673208 19 N dxy 9 -0.653752 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413235D+00
MO Center= 5.7D-01, 9.8D-03, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.898781 7 C s 121 -2.798149 13 N s
166 -2.799043 16 N s 86 2.152014 8 C px
211 2.106573 19 N s 26 -1.899994 3 C pz
56 -1.843315 6 C px 122 1.600699 13 N px
58 -1.488430 6 C pz 169 -1.445212 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415489D+00
MO Center= -2.4D-01, 3.9D-02, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.040404 2 C s 38 -2.040265 4 C s
24 -1.829301 3 C px 121 1.626917 13 N s
166 -1.626104 16 N s 86 -1.348641 8 C px
56 -1.286350 6 C px 122 -1.224368 13 N px
26 -1.131405 3 C pz 169 -1.125575 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463890D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.275517 13 N s 166 1.276351 16 N s
86 1.228920 8 C px 58 1.110789 6 C pz
24 1.040514 3 C px 41 0.890885 4 C pz
11 -0.781415 2 C pz 55 0.649756 6 C s
85 -0.651582 8 C s 26 0.644942 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493695D+00
MO Center= 2.0D-01, -1.4D-02, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.634388 7 C s 88 1.499558 8 C pz
56 -1.323534 6 C px 211 -0.978264 19 N s
8 -0.945639 2 C s 38 -0.945831 4 C s
73 0.889426 7 C pz 167 0.796397 16 N px
214 0.769855 19 N pz 124 -0.763689 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514921D+00
MO Center= 3.6D-03, 1.0D-02, -1.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.348798 6 C s 85 -2.351699 8 C s
8 2.099098 2 C s 38 -2.100391 4 C s
88 -1.615274 8 C pz 56 -1.570101 6 C px
41 1.177576 4 C pz 11 -1.154977 2 C pz
169 -1.057398 16 N pz 121 1.038072 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523521D+00
MO Center= 5.7D-01, -5.3D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803971 7 C s 56 -2.131714 6 C px
73 1.709466 7 C pz 88 1.680214 8 C pz
55 -1.548991 6 C s 85 -1.549156 8 C s
86 1.423689 8 C px 71 -1.058696 7 C px
169 -0.692235 16 N pz 26 -0.657199 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536163D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.670278 3 C px 71 -1.494956 7 C px
55 -1.420736 6 C s 85 1.420741 8 C s
41 1.242726 4 C pz 9 1.221434 2 C px
88 -1.204024 8 C pz 26 1.032431 3 C pz
58 0.999164 6 C pz 8 -0.958629 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554687D+00
MO Center= 3.5D-01, -2.8D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.847299 3 C px 9 1.426769 2 C px
41 1.415313 4 C pz 8 -1.287350 2 C s
38 1.288575 4 C s 86 -1.167020 8 C px
55 1.156594 6 C s 85 -1.156365 8 C s
26 1.144057 3 C pz 56 -1.113463 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581643D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313267 19 N dxy 8 -1.146023 2 C s
38 1.143374 4 C s 246 1.013656 21 O dxy
234 0.947436 20 O dyz 219 0.811134 19 N dyz
24 0.695680 3 C px 28 -0.614702 3 C dxy
46 -0.552538 4 C dyz 55 -0.521865 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595214D+00
MO Center= -6.0D-01, 2.5D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.704095 3 C s 214 2.028205 19 N pz
26 1.397488 3 C pz 41 -1.360897 4 C pz
56 1.348660 6 C px 212 -1.252941 19 N px
211 -1.225239 19 N s 9 1.187749 2 C px
88 -1.151348 8 C pz 73 -1.016582 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621480D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.192515 7 C s 23 4.072401 3 C s
8 -3.052330 2 C s 38 -3.052051 4 C s
56 -2.282383 6 C px 88 2.227571 8 C pz
73 1.979630 7 C pz 26 -1.669224 3 C pz
55 -1.673436 6 C s 85 -1.672433 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688733D+00
MO Center= 4.2D-03, 1.0D-01, 6.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.164028 2 C s 38 -6.163691 4 C s
24 -3.703784 3 C px 55 3.068109 6 C s
85 -3.068754 8 C s 58 2.303570 6 C pz
26 -2.291425 3 C pz 39 -2.161773 4 C px
86 2.112031 8 C px 9 -1.795864 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714455D+00
MO Center= 1.4D-01, 3.2D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.100702 6 C s 85 4.098989 8 C s
70 -3.954878 7 C s 23 3.333505 3 C s
8 -2.881302 2 C s 38 -2.884602 4 C s
121 2.518319 13 N s 166 2.520960 16 N s
73 -2.136125 7 C pz 39 -2.074324 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740138D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.603213 13 N s 166 -3.604357 16 N s
151 -2.503951 15 O s 196 2.504495 18 O s
8 -1.715410 2 C s 38 1.707636 4 C s
136 -1.311554 14 O s 181 1.311777 17 O s
24 1.219177 3 C px 154 -1.067451 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757566D+00
MO Center= -2.2D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.441905 19 N s 55 3.282268 6 C s
85 3.282273 8 C s 8 -2.769423 2 C s
38 -2.770921 4 C s 136 2.112262 14 O s
121 -2.100988 13 N s 181 2.108706 17 O s
166 -2.096547 16 N s 70 -1.948529 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765475D+00
MO Center= 6.4D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.641820 15 O s 196 2.638981 18 O s
211 1.871529 19 N s 8 -1.852572 2 C s
38 -1.853813 4 C s 124 1.589832 13 N pz
121 -1.354930 13 N s 166 -1.351635 16 N s
199 1.263177 18 O pz 168 1.235828 16 N py
Vector 225 Occ=0.000000D+00 E= 2.773964D+00
MO Center= -1.4D+00, 3.2D-02, 2.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.420026 19 N px 226 -3.393415 20 O s
241 3.391884 21 O s 214 2.115882 19 N pz
242 1.829386 21 O px 229 1.694611 20 O pz
24 -1.228008 3 C px 232 -0.990723 20 O dxz
245 0.968893 21 O dxx 151 0.938860 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783086D+00
MO Center= 2.0D-01, 9.7D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.259923 14 O s 181 -2.260492 17 O s
8 2.142000 2 C s 38 -2.138361 4 C s
212 1.720733 19 N px 124 -1.653077 13 N pz
151 -1.630965 15 O s 196 1.630716 18 O s
226 -1.544647 20 O s 241 1.544823 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812888D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.752318 3 C s 70 -5.290690 7 C s
55 5.032121 6 C s 85 5.032399 8 C s
211 -4.501840 19 N s 8 -4.315552 2 C s
38 -4.316576 4 C s 73 -2.468618 7 C pz
86 -2.213209 8 C px 39 -2.195855 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876292D+00
MO Center= 3.4D-01, 2.3D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.094598 3 C s 8 -4.532087 2 C s
38 -4.533255 4 C s 55 3.522871 6 C s
85 3.522530 8 C s 39 -2.489594 4 C px
11 2.228636 2 C pz 58 2.230083 6 C pz
86 -2.122541 8 C px 70 -2.031502 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897736D+00
MO Center= 3.0D-01, -6.7D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.603040 4 C s 8 1.565422 2 C s
24 -0.971830 3 C px 172 0.897510 16 N dxz
55 0.818071 6 C s 212 0.814366 19 N px
129 0.792997 13 N dyz 85 -0.769351 8 C s
171 0.767937 16 N dxy 88 -0.734075 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900203D+00
MO Center= -9.3D-01, 3.1D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.778692 6 C s 85 5.785549 8 C s
70 -5.432788 7 C s 8 -4.612927 2 C s
38 -4.599206 4 C s 23 3.788925 3 C s
39 -3.083522 4 C px 73 -2.996157 7 C pz
11 2.850127 2 C pz 26 -2.797766 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998535D+00
MO Center= -1.9D-01, 5.4D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.724477 2 C s 38 -1.721722 4 C s
71 -1.293915 7 C px 88 -1.234864 8 C pz
58 1.007352 6 C pz 24 -0.920189 3 C px
56 -0.877482 6 C px 172 -0.813642 16 N dxz
73 -0.798934 7 C pz 91 0.693182 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007339D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.239660 7 C s 23 3.017402 3 C s
55 1.454317 6 C s 85 1.453810 8 C s
56 1.375840 6 C px 73 -1.202780 7 C pz
211 -1.132840 19 N s 217 -1.083780 19 N dxz
86 -1.064584 8 C px 9 1.048079 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075667D+00
MO Center= -2.1D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.306030 3 C px 41 1.280324 4 C pz
9 1.193101 2 C px 88 -1.190183 8 C pz
91 1.087323 8 C dxz 56 -1.081129 6 C px
71 -1.075172 7 C px 44 1.056482 4 C dxz
26 0.808578 3 C pz 73 -0.664548 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272565D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911248 2 C s 38 2.911399 4 C s
23 -2.771985 3 C s 55 -2.701306 6 C s
85 -2.701590 8 C s 70 2.083642 7 C s
39 1.650644 4 C px 73 1.654708 7 C pz
86 1.609367 8 C px 11 -1.474938 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546740D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.752289 20 O s 241 2.752196 21 O s
136 2.633570 14 O s 181 2.634284 17 O s
151 1.528868 15 O s 196 1.531748 18 O s
55 -1.266795 6 C s 85 -1.266838 8 C s
211 -1.238771 19 N s 214 -1.242101 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588204D+00
MO Center= 6.9D-01, -9.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.089516 15 O s 196 -3.092465 18 O s
136 2.935963 14 O s 181 -2.934607 17 O s
121 -1.678417 13 N s 166 1.679274 16 N s
122 -1.451277 13 N px 169 -1.237337 16 N pz
58 -0.924620 6 C pz 86 -0.928757 8 C px
Vector 237 Occ=0.000000D+00 E= 3.639369D+00
MO Center= -2.4D-01, -2.0D-02, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.954388 20 O s 241 2.956366 21 O s
151 -2.230965 15 O s 196 -2.229815 18 O s
136 -2.175396 14 O s 181 -2.170146 17 O s
211 -1.979079 19 N s 121 1.934375 13 N s
166 1.932365 16 N s 214 -1.098981 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720168D+00
MO Center= -4.4D-01, 3.4D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.909319 19 N s 226 -2.428049 20 O s
241 -2.427950 21 O s 121 1.795840 13 N s
166 1.796082 16 N s 58 1.581513 6 C pz
86 -1.420860 8 C px 8 -1.386207 2 C s
38 -1.386123 4 C s 11 1.138159 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732618D+00
MO Center= 6.1D-01, -4.4D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.395629 17 O s 136 4.373139 14 O s
151 -4.176891 15 O s 196 4.197210 18 O s
124 -2.588612 13 N pz 167 -2.177050 16 N px
168 1.668852 16 N py 123 -1.554199 13 N py
169 1.299224 16 N pz 182 -1.241528 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752071D+00
MO Center= 6.9D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.366568 15 O s 196 -4.343621 18 O s
136 4.174735 14 O s 181 4.153815 17 O s
124 -2.573219 13 N pz 167 2.036506 16 N px
168 -1.661222 16 N py 123 -1.581194 13 N py
169 -1.487458 16 N pz 182 1.181359 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802346D+00
MO Center= 1.4D-01, -9.1D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.138305 20 O s 241 -3.137845 21 O s
121 3.109982 13 N s 166 -3.110290 16 N s
86 -2.410382 8 C px 212 -2.292224 19 N px
56 -1.967676 6 C px 24 1.880691 3 C px
58 -1.713865 6 C pz 8 -1.696340 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847954D+00
MO Center= -8.2D-01, 1.6D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.938443 19 N s 26 -3.031871 3 C pz
121 -2.017911 13 N s 166 -2.015900 16 N s
214 -1.949149 19 N pz 86 1.925158 8 C px
70 1.904419 7 C s 24 1.874857 3 C px
56 -1.691474 6 C px 73 1.643257 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881199D+00
MO Center= -1.3D+00, 5.8D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.929111 20 O s 241 -6.928817 21 O s
212 -5.099668 19 N px 24 3.886672 3 C px
214 -3.154455 19 N pz 26 2.405445 3 C pz
242 -2.301930 21 O px 229 -2.176856 20 O pz
41 2.145005 4 C pz 9 1.925167 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958230D+00
MO Center= -5.0D-02, 2.0D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344714 7 C s 4 1.314949 2 C s
34 1.314882 4 C s 51 1.142713 6 C s
81 1.142644 8 C s 19 1.129738 3 C s
77 -0.833046 7 C dyy 74 -0.797033 7 C dxx
79 -0.790089 7 C dzz 15 -0.785233 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007919D+00
MO Center= -2.1D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756752 2 C s 34 -1.754554 4 C s
12 -1.159319 2 C dxx 47 1.123200 4 C dzz
51 -1.114726 6 C s 81 1.113787 8 C s
42 1.103973 4 C dxx 15 -1.084881 2 C dyy
45 1.083544 4 C dyy 17 -1.070785 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016270D+00
MO Center= 1.5D-01, 1.3D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830356 7 C s 19 -1.384865 3 C s
74 -1.145179 7 C dxx 79 -1.145003 7 C dzz
77 -1.102979 7 C dyy 151 -1.023700 15 O s
196 -1.025449 18 O s 4 -0.978616 2 C s
34 -0.982557 4 C s 8 -0.928046 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171564D+00
MO Center= 1.0D+00, 1.5D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.136722 9 C s 96 2.204741 9 C s
109 -1.606791 9 C dzz 107 -1.577952 9 C dyy
104 -1.569584 9 C dxx 73 1.464836 7 C pz
56 -1.312163 6 C px 70 1.302945 7 C s
151 -1.245961 15 O s 196 -1.245241 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252935D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884838 2 C s 38 -1.884181 4 C s
51 1.669983 6 C s 81 -1.669860 8 C s
55 1.324068 6 C s 85 -1.323978 8 C s
94 1.308522 8 C dzz 64 -1.298804 6 C dzz
59 -1.271399 6 C dxx 89 1.260010 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304469D+00
MO Center= -3.6D-02, 3.0D-02, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.981465 3 C s 19 1.729863 3 C s
8 -1.711095 2 C s 38 -1.711252 4 C s
70 1.712659 7 C s 27 -1.401299 3 C dxx
66 1.406838 7 C s 32 -1.365751 3 C dzz
26 -1.264477 3 C pz 100 -1.249376 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600110D+00
MO Center= 1.2D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.180776 2 C s 23 -3.185725 3 C s
38 3.180692 4 C s 70 3.154811 7 C s
55 -3.107337 6 C s 85 -3.107131 8 C s
39 1.441724 4 C px 26 1.309424 3 C pz
11 -1.258870 2 C pz 86 1.186613 8 C px
center of mass
--------------
x = -0.03295683 y = -0.00019909 z = 0.05303279
moments of inertia (a.u.)
------------------
3461.126902590438 205.587005928187 86.269042275446
205.587005928187 6622.198645994048 -77.790807391379
86.269042275446 -77.790807391379 3358.508097114964
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 0.311587 0.367716 0.367716 -0.423845
1 0 1 0 0.036166 -0.103141 -0.103141 0.242448
1 0 0 1 -0.500749 -0.590844 -0.590844 0.680939
2 2 0 0 -77.572553 -869.412203 -869.412203 1661.251853
2 1 1 0 1.833056 52.510076 52.510076 -103.187095
2 1 0 1 -2.245824 29.872832 29.872832 -61.991488
2 0 2 0 -64.585870 -58.385233 -58.385233 52.184597
2 0 1 1 -1.781354 -19.967079 -19.967079 38.152803
2 0 0 2 -75.573954 -903.448649 -903.448649 1731.323344
Line search:
step= 1.00 grad=-4.9D-06 hess= 3.1D-06 energy= -884.157203 mode=accept
new step= 1.00 predicted energy= -884.157203
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09064725 -0.02741295 2.34741969
2 C 6.0000 0.56989769 -0.01362480 1.38846053
3 C 6.0000 -0.82032940 0.04093500 1.32922382
4 C 6.0000 -1.49410025 0.09067531 0.11152489
5 H 1.0000 -2.58270986 0.15820978 0.07482012
6 C 6.0000 -0.73990332 0.05427880 -1.06390699
7 C 6.0000 0.67704256 -0.00461523 -1.09478736
8 C 6.0000 1.28244945 -0.04789292 0.18727401
9 C 6.0000 1.47146051 0.05175042 -2.37387753
10 H 1.0000 1.65725824 -0.96580469 -2.75664920
11 H 1.0000 0.92547539 0.59750290 -3.15481192
12 H 1.0000 2.45083038 0.52086033 -2.21075425
13 N 7.0000 2.75992931 -0.14621626 0.33667079
14 O 8.0000 3.25787756 0.39610571 1.33176711
15 O 8.0000 3.37938739 -0.78874894 -0.52249525
16 N 7.0000 -1.53630925 0.07070560 -2.32106525
17 O 8.0000 -2.60646402 0.69234909 -2.29604329
18 O 8.0000 -1.09098449 -0.56327685 -3.28775309
19 N 7.0000 -1.60012791 0.05843722 2.59113338
20 O 8.0000 -0.95810447 0.01762982 3.64903540
21 O 8.0000 -2.83287937 0.11286832 2.48919819
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9316811208
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4238454113 0.2424484810 0.6809393301
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1633.1
Time prior to 1st pass: 1633.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572042653 -1.98D+03 4.72D-06 2.43D-07 1641.4
d= 0,ls=0.0,diis 2 -884.1572040512 2.14D-07 4.13D-06 2.36D-06 1650.1
Total DFT energy = -884.157204051213
One electron energy = -3375.265607963291
Coulomb energy = 1509.932559936451
Exchange-Corr. energy = -110.755837145173
Nuclear repulsion energy = 1091.931681120800
Numeric. integr. density = 116.000017495905
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883508D+01
MO Center= 3.3D+00, -7.9D-01, -5.4D-01, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.989068 15 O s 191 0.082719 18 O s
147 0.026807 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883508D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.989069 18 O s 146 -0.082731 15 O s
192 0.026810 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883426D+01
MO Center= 3.3D+00, 4.0D-01, 1.3D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992356 14 O s 132 0.026914 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883425D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992356 17 O s 177 0.026915 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883137D+01
MO Center= -9.6D-01, 1.8D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992499 20 O s 222 0.026813 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883133D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992499 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425755D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992471 13 N s 117 0.036266 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425754D+01
MO Center= -1.5D+00, 7.1D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992471 16 N s 162 0.036266 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425534D+01
MO Center= -1.6D+00, 5.8D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001058D+01
MO Center= -5.5D-01, 4.5D-02, -9.5D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.944355 6 C s 80 0.304495 8 C s
51 0.050552 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001057D+01
MO Center= 1.1D+00, -3.8D-02, 6.9D-02, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.944425 8 C s 50 -0.304714 6 C s
81 0.050521 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000535D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992366 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000115D+01
MO Center= 6.8D-01, -4.6D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053202 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979152D+00
MO Center= 4.9D-01, -9.6D-03, 1.3D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.973129 2 C s 33 -0.194523 4 C s
4 0.052699 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979150D+00
MO Center= -1.4D+00, 8.7D-02, 1.6D-01, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.973132 4 C s 3 0.194539 2 C s
34 0.052743 4 C s 38 -0.025609 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935497D+00
MO Center= 1.5D+00, 5.2D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152937D+00
MO Center= 8.2D-01, -6.0D-02, -9.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.257495 13 N s 162 0.241018 16 N s
121 0.173214 13 N s 132 0.169758 14 O s
147 0.169445 15 O s 166 0.161437 16 N s
177 0.158853 17 O s 192 0.158545 18 O s
151 0.141144 15 O s 136 0.136708 14 O s
Vector 18 Occ=2.000000D+00 E=-1.152833D+00
MO Center= 5.1D-01, -4.4D-02, -1.2D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.256270 16 N s 117 0.239709 13 N s
166 -0.182786 16 N s 121 0.171672 13 N s
177 -0.169588 17 O s 192 -0.169537 18 O s
132 0.158671 14 O s 147 0.158638 15 O s
181 -0.140330 17 O s 196 -0.140592 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149749D+00
MO Center= -1.7D+00, 6.1D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352814 19 N s 211 0.241828 19 N s
222 0.232228 20 O s 237 0.232187 21 O s
226 0.189952 20 O s 241 0.189914 21 O s
206 -0.164239 19 N s 238 0.129860 21 O px
225 -0.109896 20 O pz 221 -0.105831 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915682D-01
MO Center= 9.8D-01, -7.0D-02, -9.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.235408 14 O s 147 -0.235880 15 O s
136 0.225668 14 O s 151 -0.226771 15 O s
177 0.208104 17 O s 192 -0.208413 18 O s
120 0.205474 13 N pz 181 0.199596 17 O s
196 -0.200513 18 O s 163 -0.148422 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914461D-01
MO Center= 3.9D-01, -4.1D-02, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -0.236368 18 O s 177 0.234980 17 O s
196 -0.225946 18 O s 181 0.224414 17 O s
147 0.208957 15 O s 132 -0.207624 14 O s
151 0.199603 15 O s 136 -0.198184 14 O s
120 -0.181337 13 N pz 163 -0.167405 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889856D-01
MO Center= -1.8D+00, 6.2D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314547 20 O s 241 -0.314558 21 O s
222 0.312667 20 O s 237 -0.312684 21 O s
208 0.277037 19 N px 210 0.171387 19 N pz
221 -0.141321 20 O s 236 0.141330 21 O s
238 -0.128408 21 O px 225 -0.118079 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677443D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184078 6 C s 81 0.184097 8 C s
19 0.176131 3 C s 66 0.176692 7 C s
4 0.161468 2 C s 34 0.161459 4 C s
55 0.130434 6 C s 85 0.130436 8 C s
23 0.124730 3 C s 50 -0.095538 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922641D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262816 3 C s 66 -0.192512 7 C s
210 -0.163514 19 N pz 23 0.161257 3 C s
18 -0.131771 3 C s 70 -0.118587 7 C s
211 0.114642 19 N s 51 -0.110064 6 C s
81 -0.110343 8 C s 4 0.101327 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875722D-01
MO Center= 2.2D-01, 2.5D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227655 6 C s 81 -0.227497 8 C s
118 0.179474 13 N px 165 0.151776 16 N pz
4 -0.150262 2 C s 34 0.150161 4 C s
55 0.141035 6 C s 85 -0.140930 8 C s
50 -0.113518 6 C s 80 0.113440 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156035D-01
MO Center= 5.5D-01, 3.1D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243206 9 C s 100 0.230355 9 C s
66 0.184875 7 C s 70 0.169121 7 C s
95 -0.129490 9 C s 52 0.119488 6 C px
210 -0.116497 19 N pz 211 0.115486 19 N s
118 0.111247 13 N px 84 -0.107055 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835276D-01
MO Center= -2.2D-01, 4.2D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187225 19 N s 118 -0.176345 13 N px
210 -0.176020 19 N pz 82 0.171399 8 C px
22 0.164847 3 C pz 121 0.159349 13 N s
166 0.159287 16 N s 54 -0.152893 6 C pz
207 0.151541 19 N s 165 0.148542 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729312D-01
MO Center= -1.1D-01, -1.0D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235725 2 C s 34 -0.235768 4 C s
8 0.228554 2 C s 38 -0.228592 4 C s
20 0.170176 3 C px 121 -0.166034 13 N s
166 0.166101 16 N s 54 -0.160926 6 C pz
118 0.138853 13 N px 82 -0.134049 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339221D-01
MO Center= 4.8D-01, 3.7D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277721 9 C s 96 0.246799 9 C s
211 -0.190602 19 N s 66 -0.161320 7 C s
69 -0.159267 7 C pz 52 -0.155891 6 C px
8 0.152008 2 C s 38 0.152013 4 C s
70 -0.147923 7 C s 84 0.133339 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602722D-01
MO Center= 4.7D-01, 1.4D-02, -7.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.263060 13 N s 166 -0.262742 16 N s
136 -0.239434 14 O s 181 0.239193 17 O s
67 -0.192730 7 C px 151 -0.189148 15 O s
196 0.188809 18 O s 117 0.168976 13 N s
162 -0.168767 16 N s 55 0.163381 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561022D-01
MO Center= -2.1D-01, -5.9D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245289 19 N s 151 0.202550 15 O s
196 0.202820 18 O s 226 -0.198245 20 O s
241 -0.198154 21 O s 121 -0.191188 13 N s
166 -0.191592 16 N s 5 0.180168 2 C px
37 -0.169513 4 C pz 19 -0.159489 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285921D-01
MO Center= -7.9D-01, 5.5D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267724 20 O s 241 0.267682 21 O s
211 -0.229046 19 N s 210 -0.187976 19 N pz
238 -0.180750 21 O px 223 0.174604 20 O px
136 0.155374 14 O s 181 0.155371 17 O s
222 0.148921 20 O s 237 0.148900 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211748D-01
MO Center= 2.9D-01, -6.3D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182587 13 N py 164 -0.181130 16 N py
20 0.162185 3 C px 37 -0.160969 4 C pz
84 -0.159002 8 C pz 120 -0.157496 13 N pz
52 -0.148454 6 C px 5 -0.142100 2 C px
149 0.141460 15 O py 165 0.141796 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082993D-01
MO Center= 2.6D-01, -2.2D-02, -4.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245924 13 N py 164 0.232655 16 N py
163 0.182996 16 N px 134 0.157514 14 O py
179 0.156635 17 O py 209 0.156981 19 N py
150 -0.152126 15 O pz 120 -0.144677 13 N pz
193 0.128673 18 O px 123 0.126877 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023661D-01
MO Center= -1.4D+00, 6.6D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464619 19 N py 213 0.240051 19 N py
239 0.234903 21 O py 224 0.232356 20 O py
21 0.127237 3 C py 243 0.120403 21 O py
228 0.119176 20 O py 163 -0.076728 16 N px
119 -0.063048 13 N py 136 -0.062237 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988162D-01
MO Center= 2.0D-01, 5.1D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238657 13 N px 165 0.197135 16 N pz
82 -0.182328 8 C px 7 -0.173779 2 C pz
54 -0.169239 6 C pz 136 -0.146158 14 O s
181 0.146033 17 O s 163 0.140696 16 N px
35 -0.133743 4 C px 135 -0.130263 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932212D-01
MO Center= 1.0D-02, 7.9D-02, -3.0D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.192002 14 O s 181 -0.191657 17 O s
164 0.189215 16 N py 119 0.178697 13 N py
135 -0.172983 14 O pz 118 0.165663 13 N px
178 0.163574 17 O px 5 0.160981 2 C px
23 -0.161394 3 C s 165 -0.141341 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895118D-01
MO Center= 4.6D-01, -6.7D-02, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267712 13 N py 164 -0.267729 16 N py
151 0.199644 15 O s 196 -0.199605 18 O s
178 -0.176213 17 O px 136 -0.173351 14 O s
181 0.173795 17 O s 195 0.173315 18 O pz
150 -0.155041 15 O pz 135 -0.148347 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793820D-01
MO Center= 2.1D-01, -9.6D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200202 15 O s 196 0.200321 18 O s
120 0.189637 13 N pz 8 -0.163973 2 C s
38 -0.163963 4 C s 35 0.158409 4 C px
7 -0.151324 2 C pz 136 -0.147723 14 O s
181 -0.147722 17 O s 195 -0.148229 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733772D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275229 20 O s 238 -0.274715 21 O px
241 0.275249 21 O s 208 0.260972 19 N px
225 -0.257151 20 O pz 210 0.161493 19 N pz
120 0.153763 13 N pz 222 -0.138973 20 O s
237 0.138981 21 O s 163 0.136823 16 N px
Vector 41 Occ=2.000000D+00 E=-4.642978D-01
MO Center= 3.4D-01, -3.3D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186647 7 C s 99 0.166887 9 C pz
120 0.156527 13 N pz 210 0.150033 19 N pz
7 0.147553 2 C pz 151 0.147718 15 O s
196 0.147692 18 O s 136 -0.136864 14 O s
181 -0.136858 17 O s 66 0.130172 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543821D-01
MO Center= -3.9D-02, 4.9D-02, 6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191254 13 N pz 84 -0.173778 8 C pz
163 0.169256 16 N px 238 0.165006 21 O px
37 -0.163149 4 C pz 67 0.159343 7 C px
41 -0.148988 4 C pz 52 -0.147911 6 C px
208 -0.148394 19 N px 225 0.145626 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161778D-01
MO Center= 8.9D-01, -8.6D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.321305 9 C py 68 0.246913 7 C py
110 -0.181712 10 H s 102 0.159768 9 C py
53 0.144405 6 C py 83 0.143225 8 C py
72 0.126497 7 C py 111 -0.123027 10 H s
6 0.099713 2 C py 36 0.097918 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034240D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255460 4 C px 5 0.246498 2 C px
20 -0.237158 3 C px 97 0.170557 9 C px
1 0.166224 1 H s 48 -0.166229 5 H s
7 0.162941 2 C pz 37 0.147600 4 C pz
9 0.146113 2 C px 22 -0.146723 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878350D-01
MO Center= 6.2D-01, 5.8D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313191 7 C pz 99 -0.287017 9 C pz
84 -0.199662 8 C pz 67 -0.193854 7 C px
7 0.192102 2 C pz 97 0.181031 9 C px
52 0.179317 6 C px 103 -0.158082 9 C pz
35 -0.148036 4 C px 37 0.133843 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759991D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.270909 9 C py 21 -0.228900 3 C py
6 -0.210668 2 C py 36 -0.210524 4 C py
110 -0.175367 10 H s 83 -0.150811 8 C py
53 -0.149569 6 C py 102 0.138632 9 C py
25 -0.129809 3 C py 111 -0.128537 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748182D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308488 9 C px 112 -0.197486 11 H s
114 0.197256 12 H s 99 0.191011 9 C pz
113 -0.159749 11 H s 115 0.159548 12 H s
84 0.152095 8 C pz 101 0.149920 9 C px
35 -0.147389 4 C px 67 -0.136243 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067485D-01
MO Center= -1.5D-01, 3.3D-02, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267692 8 C py 53 -0.266019 6 C py
6 0.247195 2 C py 36 -0.244780 4 C py
10 0.168661 2 C py 40 -0.168105 4 C py
87 0.164510 8 C py 57 -0.163239 6 C py
224 0.154198 20 O py 239 -0.153963 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007088D-01
MO Center= 7.3D-01, -7.5D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279852 15 O py 134 0.272252 14 O py
179 0.269064 17 O py 194 -0.269917 18 O py
153 -0.196885 15 O py 150 0.190896 15 O pz
193 -0.189639 18 O px 198 -0.190437 18 O py
138 0.188099 14 O py 183 0.185569 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970457D-01
MO Center= 7.2D-01, -4.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279676 15 O py 194 0.278166 18 O py
134 0.269867 14 O py 179 -0.264488 17 O py
153 -0.193939 15 O py 198 0.193311 18 O py
135 -0.191090 14 O pz 138 0.188913 14 O py
183 -0.184879 17 O py 178 -0.167132 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951909D-01
MO Center= -1.6D+00, 5.7D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448825 20 O py 239 -0.448828 21 O py
228 0.312151 20 O py 243 -0.312181 21 O py
83 -0.097905 8 C py 53 0.097285 6 C py
6 -0.075765 2 C py 57 0.075450 6 C py
87 -0.075789 8 C py 36 0.074875 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920897D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.237603 3 C py 68 -0.210630 7 C py
148 -0.195600 15 O px 193 0.161078 18 O px
25 0.147159 3 C py 240 -0.146042 21 O pz
53 -0.144159 6 C py 72 -0.144187 7 C py
83 -0.138979 8 C py 23 -0.137280 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893222D-01
MO Center= -6.0D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.258346 14 O px 180 -0.258266 17 O pz
21 0.221962 3 C py 137 0.175711 14 O px
184 -0.174534 17 O pz 68 -0.169325 7 C py
148 0.159258 15 O px 195 -0.154829 18 O pz
25 0.153945 3 C py 240 0.154353 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790380D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328446 21 O pz 225 0.287586 20 O pz
23 0.260657 3 C s 244 0.225652 21 O pz
223 -0.224269 20 O px 133 -0.203198 14 O px
229 0.201759 20 O pz 180 0.192034 17 O pz
22 0.169700 3 C pz 238 -0.157435 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773325D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305051 15 O px 133 0.274517 14 O px
180 0.234963 17 O pz 193 0.228685 18 O px
195 0.226785 18 O pz 152 0.217348 15 O px
137 0.193946 14 O px 82 0.167146 8 C px
199 0.166061 18 O pz 184 0.164330 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638244D-01
MO Center= 6.9D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293673 18 O px 148 0.284962 15 O px
180 0.244752 17 O pz 197 -0.201671 18 O px
133 -0.200267 14 O px 150 0.196067 15 O pz
152 0.191903 15 O px 184 0.163649 17 O pz
195 -0.162138 18 O pz 68 -0.141869 7 C py
Vector 57 Occ=2.000000D+00 E=-2.636233D-01
MO Center= -1.7D+00, 6.4D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.470329 21 O pz 223 0.449872 20 O px
244 0.316337 21 O pz 227 0.307677 20 O px
225 -0.149457 20 O pz 8 -0.127369 2 C s
38 0.127880 4 C s 88 0.120056 8 C pz
41 -0.103565 4 C pz 9 -0.095310 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582217D-01
MO Center= 5.4D-01, 2.5D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301241 17 O pz 133 0.271546 14 O px
193 -0.257998 18 O px 148 -0.214056 15 O px
184 0.203748 17 O pz 150 -0.189370 15 O pz
137 0.182246 14 O px 197 -0.174333 18 O px
134 -0.172782 14 O py 179 0.157725 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509038D-01
MO Center= -5.1D-01, 2.1D-02, 8.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.303820 7 C py 209 0.304814 19 N py
72 0.281343 7 C py 224 -0.266622 20 O py
239 -0.266800 21 O py 228 -0.222114 20 O py
243 -0.222232 21 O py 213 0.213907 19 N py
25 0.182424 3 C py 10 -0.162182 2 C py
Vector 60 Occ=0.000000D+00 E=-1.482808D-01
MO Center= 3.2D-01, -3.6D-02, -5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251371 4 C py 6 0.249274 2 C py
10 0.250359 2 C py 36 -0.249249 4 C py
119 -0.232547 13 N py 164 0.227296 16 N py
149 0.201746 15 O py 194 -0.199799 18 O py
134 0.190259 14 O py 179 -0.184935 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358355D-01
MO Center= -5.1D-02, -1.3D-02, 8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273395 19 N py 119 0.255053 13 N py
164 0.250330 16 N py 224 -0.214143 20 O py
239 -0.213863 21 O py 123 0.210049 13 N py
168 0.208084 16 N py 213 0.203945 19 N py
70 -0.195999 7 C s 149 -0.196026 15 O py
Vector 62 Occ=0.000000D+00 E=-7.378317D-02
MO Center= 2.2D-01, 8.5D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352333 6 C py 87 -0.350871 8 C py
53 0.323463 6 C py 83 -0.323416 8 C py
10 0.296122 2 C py 40 -0.293599 4 C py
6 0.236999 2 C py 36 -0.236034 4 C py
119 0.232166 13 N py 164 -0.226223 16 N py
Vector 63 Occ=0.000000D+00 E=-6.524921D-02
MO Center= -3.6D-01, 1.1D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371679 3 C py 209 -0.355123 19 N py
21 0.343008 3 C py 72 0.335879 7 C py
68 0.304138 7 C py 213 -0.285575 19 N py
57 -0.218589 6 C py 87 -0.216378 8 C py
53 -0.207491 6 C py 83 -0.205582 8 C py
Vector 64 Occ=0.000000D+00 E= 9.190066D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773733 13 N s 166 0.773837 16 N s
211 0.674853 19 N s 55 -0.590069 6 C s
85 -0.589964 8 C s 2 0.526183 1 H s
49 0.526196 5 H s 100 0.484995 9 C s
23 -0.424769 3 C s 86 -0.333296 8 C px
Vector 65 Occ=0.000000D+00 E= 4.918980D-02
MO Center= -2.9D-02, -5.7D-02, 4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.499282 10 H s 25 -0.487710 3 C py
10 0.447815 2 C py 40 0.444578 4 C py
87 -0.373635 8 C py 57 -0.367850 6 C py
21 -0.347741 3 C py 6 0.294511 2 C py
36 0.294048 4 C py 102 0.295506 9 C py
Vector 66 Occ=0.000000D+00 E= 6.344251D-02
MO Center= 2.4D-01, 6.7D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.811365 13 N s 166 -0.814962 16 N s
2 0.731332 1 H s 49 -0.725546 5 H s
115 0.555329 12 H s 113 -0.549826 11 H s
9 -0.379277 2 C px 39 -0.378009 4 C px
101 -0.371526 9 C px 86 -0.335248 8 C px
Vector 67 Occ=0.000000D+00 E= 6.483889D-02
MO Center= -1.8D-02, 7.9D-02, 3.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.144914 9 C s 211 -0.896476 19 N s
49 -0.543054 5 H s 58 0.545243 6 C pz
2 -0.535134 1 H s 113 -0.490211 11 H s
11 0.485601 2 C pz 115 -0.484076 12 H s
86 -0.477328 8 C px 39 -0.409019 4 C px
Vector 68 Occ=0.000000D+00 E= 8.472686D-02
MO Center= 1.3D+00, -1.6D-01, -2.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864535 9 C s 111 -1.248296 10 H s
113 -0.814261 11 H s 115 -0.815130 12 H s
121 -0.586497 13 N s 166 -0.587474 16 N s
70 -0.487288 7 C s 103 -0.463850 9 C pz
211 0.381402 19 N s 101 0.274357 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065734D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196411 11 H s 115 -1.195427 12 H s
101 0.893145 9 C px 55 0.775733 6 C s
85 -0.775686 8 C s 103 0.553449 9 C pz
121 0.542615 13 N s 166 -0.541808 16 N s
11 -0.318818 2 C pz 97 0.287365 9 C px
Vector 70 Occ=0.000000D+00 E= 1.163113D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.301688 1 H s 49 1.301639 5 H s
39 1.068059 4 C px 26 1.041373 3 C pz
211 -0.993121 19 N s 11 -0.900221 2 C pz
73 0.761817 7 C pz 86 0.700625 8 C px
24 -0.643074 3 C px 100 0.623318 9 C s
Vector 71 Occ=0.000000D+00 E= 1.289396D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308444 10 H s 102 1.172204 9 C py
113 -0.886702 11 H s 115 -0.887489 12 H s
70 0.745291 7 C s 98 0.414176 9 C py
72 -0.374451 7 C py 23 0.357263 3 C s
8 -0.281424 2 C s 38 -0.280637 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351693D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206015 1 H s 49 -1.206003 5 H s
8 -1.102562 2 C s 38 1.102578 4 C s
55 -0.772943 6 C s 85 0.772463 8 C s
121 -0.771458 13 N s 166 0.771976 16 N s
39 -0.580730 4 C px 9 -0.432216 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518562D-01
MO Center= 5.6D-01, 4.8D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.884641 7 C s 23 1.495905 3 C s
103 -0.955326 9 C pz 100 -0.869738 9 C s
55 -0.782750 6 C s 85 -0.783419 8 C s
41 -0.612492 4 C pz 111 -0.598521 10 H s
101 0.574083 9 C px 9 0.560359 2 C px
Vector 74 Occ=0.000000D+00 E= 1.805244D-01
MO Center= 3.2D-01, 1.8D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.838676 13 N s 166 -0.837951 16 N s
122 0.721331 13 N px 136 -0.683810 14 O s
181 0.683269 17 O s 24 0.659685 3 C px
8 -0.538801 2 C s 38 0.539435 4 C s
169 0.538453 16 N pz 167 0.521730 16 N px
Vector 75 Occ=0.000000D+00 E= 1.833825D-01
MO Center= -1.5D+00, 6.7D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.162573 19 N s 214 0.982544 19 N pz
70 0.908086 7 C s 226 -0.849053 20 O s
241 -0.849125 21 O s 26 0.775174 3 C pz
242 -0.612350 21 O px 212 -0.606811 19 N px
227 0.532491 20 O px 9 -0.497674 2 C px
Vector 76 Occ=0.000000D+00 E= 1.929579D-01
MO Center= 8.0D-01, -2.3D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.111877 9 C s 122 0.734341 13 N px
8 0.727642 2 C s 38 0.727461 4 C s
121 0.706503 13 N s 166 0.707461 16 N s
58 -0.657680 6 C pz 169 -0.655543 16 N pz
151 -0.616820 15 O s 196 -0.617571 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026275D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.154084 2 C pz 58 -1.117733 6 C pz
55 -1.105936 6 C s 85 1.106560 8 C s
86 -1.069596 8 C px 39 0.938099 4 C px
41 -0.699572 4 C pz 8 -0.693205 2 C s
38 0.692569 4 C s 2 -0.678338 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107404D-01
MO Center= 3.6D-01, 1.8D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.846286 7 C pz 100 1.698029 9 C s
23 1.602020 3 C s 103 1.262296 9 C pz
71 -1.140358 7 C px 55 -1.010232 6 C s
85 -1.009973 8 C s 86 0.947525 8 C px
58 -0.911105 6 C pz 9 0.902009 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400527D-01
MO Center= 2.1D-01, 2.1D-02, -3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.168162 6 C s 85 -2.167535 8 C s
71 1.229758 7 C px 41 0.847710 4 C pz
24 0.797348 3 C px 73 0.760110 7 C pz
9 0.649522 2 C px 101 -0.635508 9 C px
11 -0.595307 2 C pz 113 -0.556663 11 H s
Vector 80 Occ=0.000000D+00 E= 2.519306D-01
MO Center= -1.6D-03, 5.7D-03, 1.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.889564 3 C s 55 -1.068448 6 C s
85 -1.069192 8 C s 41 -0.992726 4 C pz
9 0.842155 2 C px 70 -0.745218 7 C s
88 -0.698993 8 C pz 56 0.681973 6 C px
167 0.609668 16 N px 136 0.592899 14 O s
Vector 81 Occ=0.000000D+00 E= 2.635745D-01
MO Center= -6.5D-02, -9.9D-03, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832029 13 N pz 212 -0.813441 19 N px
167 0.704187 16 N px 136 -0.681094 14 O s
181 0.680869 17 O s 151 0.642969 15 O s
196 -0.642853 18 O s 226 0.636393 20 O s
241 -0.636326 21 O s 168 -0.575502 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553991D-01
MO Center= 2.9D-01, 5.9D-02, -5.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.590176 4 C s 8 3.519688 2 C s
23 -2.965253 3 C s 55 -2.879376 6 C s
85 -2.862969 8 C s 39 2.691234 4 C px
86 2.638224 8 C px 26 2.587065 3 C pz
73 2.508963 7 C pz 58 -2.493965 6 C pz
Vector 83 Occ=0.000000D+00 E= 3.556240D-01
MO Center= -1.3D-01, 8.3D-02, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.398372 4 C pz 9 3.193037 2 C px
24 3.194773 3 C px 88 -2.904938 8 C pz
71 -2.716563 7 C px 56 -2.654009 6 C px
73 -1.869369 7 C pz 26 1.795737 3 C pz
58 1.271057 6 C pz 11 -1.210420 2 C pz
Vector 84 Occ=0.000000D+00 E= 3.665767D-01
MO Center= 3.2D-01, -4.0D-03, -5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.435988 7 C s 56 -2.211208 6 C px
73 1.921235 7 C pz 88 1.820843 8 C pz
23 -1.489138 3 C s 86 1.330483 8 C px
71 -1.194828 7 C px 169 -0.933921 16 N pz
9 -0.910078 2 C px 124 -0.892569 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718322D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.496857 2 C s 38 -2.496897 4 C s
88 -1.425332 8 C pz 24 -1.355772 3 C px
58 1.350737 6 C pz 71 -1.321307 7 C px
212 1.056982 19 N px 56 -0.907963 6 C px
26 -0.839470 3 C pz 39 -0.834854 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150305D-01
MO Center= 8.9D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411083 7 C py 6 0.408818 2 C py
36 0.408699 4 C py 53 0.392440 6 C py
83 0.392927 8 C py 21 0.359718 3 C py
70 0.345614 7 C s 40 -0.306291 4 C py
87 -0.305715 8 C py 10 -0.301071 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258733D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029017 7 C s 73 0.568186 7 C pz
55 0.531461 6 C s 85 0.531379 8 C s
122 0.524029 13 N px 86 0.503741 8 C px
23 0.498522 3 C s 169 -0.495700 16 N pz
51 -0.490260 6 C s 81 -0.490268 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331374D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.288734 8 C px 55 1.228150 6 C s
58 -1.232070 6 C pz 85 -1.225007 8 C s
122 -1.064898 13 N px 169 -0.903060 16 N pz
167 -0.582911 16 N px 101 -0.441323 9 C px
56 -0.430013 6 C px 71 0.407622 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365170D-01
MO Center= -8.0D-01, -8.6D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.785398 3 C pz 214 1.255996 19 N pz
24 -1.104628 3 C px 23 0.893341 3 C s
8 0.855744 2 C s 38 0.857218 4 C s
212 -0.776542 19 N px 85 -0.674510 8 C s
55 -0.670698 6 C s 39 0.625385 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602280D-01
MO Center= 4.8D-01, 1.5D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849058 9 C py 98 -0.418949 9 C py
21 0.387968 3 C py 68 -0.348846 7 C py
10 -0.316671 2 C py 110 0.311655 10 H s
36 0.304260 4 C py 40 -0.304292 4 C py
6 0.301300 2 C py 25 -0.290014 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738621D-01
MO Center= 3.6D-01, -6.7D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.105101 2 C s 38 1.105553 4 C s
11 -0.987672 2 C pz 55 -0.961996 6 C s
85 -0.962492 8 C s 39 0.840530 4 C px
70 0.817164 7 C s 86 0.809751 8 C px
26 0.763579 3 C pz 58 -0.693384 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856331D-01
MO Center= -1.2D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589333 2 C py 40 -0.589908 4 C py
6 -0.530721 2 C py 36 0.528256 4 C py
53 0.377345 6 C py 83 -0.375020 8 C py
168 -0.351758 16 N py 123 0.338559 13 N py
88 -0.329531 8 C pz 58 0.297987 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.065703D-01
MO Center= 1.7D-01, -1.1D-02, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.506946 6 C px 88 1.321793 8 C pz
9 -1.011463 2 C px 41 -0.944437 4 C pz
71 0.922253 7 C px 101 -0.832218 9 C px
24 -0.755298 3 C px 86 0.747555 8 C px
8 0.672130 2 C s 38 -0.671166 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312682D-01
MO Center= -7.4D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.004382 3 C s 55 0.765753 6 C s
85 0.767050 8 C s 70 -0.716081 7 C s
8 -0.536162 2 C s 38 -0.536529 4 C s
82 -0.499042 8 C px 54 0.455673 6 C pz
22 -0.443498 3 C pz 102 -0.361217 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358193D-01
MO Center= -3.5D-01, 1.9D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.474486 7 C px 88 1.176647 8 C pz
56 1.093402 6 C px 24 -0.912204 3 C px
73 0.912424 7 C pz 101 -0.749035 9 C px
9 -0.589606 2 C px 41 -0.574033 4 C pz
26 -0.564247 3 C pz 103 -0.463938 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.386030D-01
MO Center= -1.5D-01, 1.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.720717 9 C py 25 0.536459 3 C py
57 -0.485545 6 C py 87 -0.480946 8 C py
21 -0.477199 3 C py 23 0.423494 3 C s
213 0.411148 19 N py 209 -0.393946 19 N py
83 0.356529 8 C py 70 -0.353720 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564337D-01
MO Center= 7.3D-02, -7.9D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675000 2 C py 40 -0.663834 4 C py
55 -0.642304 6 C s 85 0.642244 8 C s
87 -0.631721 8 C py 57 0.619153 6 C py
71 -0.417468 7 C px 36 0.401166 4 C py
53 -0.394565 6 C py 6 -0.390578 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717271D-01
MO Center= 2.0D-01, 5.4D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926581 3 C py 168 -0.919964 16 N py
123 -0.885636 13 N py 10 -0.727968 2 C py
40 -0.718882 4 C py 124 -0.670942 13 N pz
70 0.655484 7 C s 72 0.600122 7 C py
167 0.578245 16 N px 151 -0.550325 15 O s
Vector 99 Occ=0.000000D+00 E= 6.061575D-01
MO Center= 8.3D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.602414 7 C px 56 1.671831 6 C px
101 -1.673446 9 C px 73 1.608215 7 C pz
88 1.565347 8 C pz 85 -1.196655 8 C s
55 1.189003 6 C s 103 -1.033708 9 C pz
9 -0.899079 2 C px 24 -0.889021 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085455D-01
MO Center= 1.5D-01, 4.2D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.608859 3 C s 41 -1.234641 4 C pz
70 -1.220986 7 C s 9 1.151458 2 C px
56 1.062490 6 C px 169 0.934280 16 N pz
122 -0.928627 13 N px 88 -0.897854 8 C pz
55 -0.699758 6 C s 214 0.700182 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.276683D-01
MO Center= 5.1D-01, 5.9D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001284 13 N px 24 0.940269 3 C px
71 0.848233 7 C px 58 -0.824589 6 C pz
167 -0.814609 16 N px 9 0.767255 2 C px
86 -0.732617 8 C px 169 -0.699818 16 N pz
41 0.657162 4 C pz 55 0.630196 6 C s
Vector 102 Occ=0.000000D+00 E= 6.304052D-01
MO Center= -1.3D-01, 1.1D-01, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.318546 7 C s 88 0.989751 8 C pz
56 -0.962665 6 C px 102 0.804886 9 C py
55 0.739090 6 C s 85 0.738790 8 C s
168 -0.726826 16 N py 41 0.706382 4 C pz
123 -0.708439 13 N py 8 -0.702557 2 C s
Vector 103 Occ=0.000000D+00 E= 6.336609D-01
MO Center= -5.6D-01, -6.3D-02, 9.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.803469 19 N pz 211 0.792315 19 N s
103 -0.693872 9 C pz 73 -0.626893 7 C pz
11 -0.594269 2 C pz 39 0.561729 4 C px
70 0.560229 7 C s 212 -0.503792 19 N px
101 0.440656 9 C px 26 0.418227 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.528584D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579573 7 C pz 103 1.244474 9 C pz
71 -0.982785 7 C px 101 -0.772624 9 C px
56 -0.759514 6 C px 88 0.754118 8 C pz
55 -0.705374 6 C s 85 -0.705248 8 C s
211 0.539830 19 N s 66 0.524913 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862537D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.808593 2 C s 24 -1.801956 3 C px
38 -1.809708 4 C s 212 1.671136 19 N px
39 -1.339188 4 C px 58 1.330196 6 C pz
124 1.268451 13 N pz 26 -1.115479 3 C pz
88 -1.097147 8 C pz 168 -1.067685 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915423D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.704758 7 C s 88 2.515326 8 C pz
56 -2.431306 6 C px 124 -1.650433 13 N pz
8 -1.605006 2 C s 38 -1.604167 4 C s
211 1.414467 19 N s 167 1.332505 16 N px
11 1.302746 2 C pz 41 1.247613 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.996972D-01
MO Center= -4.4D-01, 5.3D-02, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.080411 3 C px 212 -1.664470 19 N px
26 1.287026 3 C pz 9 1.113861 2 C px
214 -1.029692 19 N pz 41 0.959279 4 C pz
8 -0.940325 2 C s 38 0.940048 4 C s
168 -0.940556 16 N py 123 0.924889 13 N py
Vector 108 Occ=0.000000D+00 E= 7.044436D-01
MO Center= -2.2D-01, -5.4D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.377779 3 C py 72 -1.293075 7 C py
23 -1.219883 3 C s 40 -0.903784 4 C py
57 0.906009 6 C py 10 -0.872756 2 C py
87 0.861506 8 C py 70 0.754133 7 C s
41 0.724744 4 C pz 102 0.695167 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141048D-01
MO Center= -4.3D-02, -1.0D-01, 6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.883096 7 C py 87 0.861144 8 C py
57 0.839148 6 C py 102 0.770914 9 C py
213 0.723274 19 N py 55 0.637558 6 C s
85 0.635618 8 C s 111 0.611971 10 H s
25 -0.600607 3 C py 11 0.531337 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183814D-01
MO Center= 1.6D-01, 1.4D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.671563 8 C pz 24 1.576052 3 C px
56 -1.470670 6 C px 41 1.143903 4 C pz
11 -0.993010 2 C pz 26 0.969268 3 C pz
124 0.968380 13 N pz 55 0.905158 6 C s
85 -0.896395 8 C s 58 0.819921 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191366D-01
MO Center= -7.2D-01, 4.3D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.603120 3 C s 39 -2.729686 4 C px
11 2.122713 2 C pz 86 -1.999550 8 C px
70 -1.871350 7 C s 9 1.847553 2 C px
73 -1.849444 7 C pz 55 1.663193 6 C s
85 1.670794 8 C s 2 -1.570202 1 H s
Vector 112 Occ=0.000000D+00 E= 7.336280D-01
MO Center= 4.7D-01, -5.0D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.215139 6 C s 85 -2.213311 8 C s
71 1.767594 7 C px 8 -1.576971 2 C s
38 1.575661 4 C s 88 1.389689 8 C pz
24 1.133787 3 C px 73 1.093170 7 C pz
124 -1.096371 13 N pz 56 1.042181 6 C px
Vector 113 Occ=0.000000D+00 E= 7.578059D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.536190 6 C s 85 1.518376 8 C s
11 1.255021 2 C pz 39 -1.086648 4 C px
26 -1.066287 3 C pz 211 0.914563 19 N s
70 -0.885386 7 C s 102 -0.834587 9 C py
124 0.818157 13 N pz 111 -0.776012 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600033D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719400 2 C px 85 -1.708654 8 C s
55 1.693188 6 C s 212 1.306597 19 N px
41 1.282187 4 C pz 121 1.274921 13 N s
39 1.263637 4 C px 166 -1.269480 16 N s
49 1.160152 5 H s 2 -1.152767 1 H s
Vector 115 Occ=0.000000D+00 E= 7.862907D-01
MO Center= 6.4D-02, 1.4D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.242724 2 C pz 55 2.201353 6 C s
85 2.202805 8 C s 39 -2.155973 4 C px
26 -1.794022 3 C pz 211 1.427154 19 N s
2 -1.260285 1 H s 49 -1.260344 5 H s
86 -1.232847 8 C px 58 1.195071 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991302D-01
MO Center= 6.1D-01, -4.4D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.789137 3 C px 55 0.683623 6 C s
85 -0.680787 8 C s 121 -0.663045 13 N s
166 0.665042 16 N s 11 -0.575300 2 C pz
183 0.553688 17 O py 153 0.548773 15 O py
198 -0.547565 18 O py 138 -0.521024 14 O py
Vector 117 Occ=0.000000D+00 E= 8.116640D-01
MO Center= 3.2D-01, -9.6D-02, -5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.771293 3 C s 39 -1.653548 4 C px
86 -1.635564 8 C px 73 -1.571863 7 C pz
11 1.303340 2 C pz 58 1.259033 6 C pz
56 1.214170 6 C px 70 -1.187037 7 C s
26 -1.150548 3 C pz 9 1.071488 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236581D-01
MO Center= 8.9D-02, 2.7D-02, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.905375 3 C s 70 -1.837566 7 C s
56 1.237555 6 C px 88 -1.218587 8 C pz
9 1.019894 2 C px 41 -0.943647 4 C pz
111 0.887684 10 H s 73 -0.691257 7 C pz
211 0.600531 19 N s 242 -0.555205 21 O px
Vector 119 Occ=0.000000D+00 E= 8.435837D-01
MO Center= 6.0D-01, 1.2D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.141020 3 C px 55 1.921061 6 C s
85 -1.920184 8 C s 41 1.748518 4 C pz
9 1.650286 2 C px 26 1.324458 3 C pz
8 -1.299078 2 C s 38 1.296491 4 C s
124 -1.014452 13 N pz 167 -0.942722 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573905D-01
MO Center= 2.0D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.657037 7 C s 100 -1.556931 9 C s
23 -1.217958 3 C s 88 0.932130 8 C pz
8 -0.851897 2 C s 38 -0.853377 4 C s
58 0.820928 6 C pz 56 -0.645122 6 C px
41 0.640883 4 C pz 66 -0.621753 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641323D-01
MO Center= -1.3D+00, 6.4D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709596 20 O py 243 -0.708525 21 O py
224 -0.580612 20 O py 239 0.580044 21 O py
85 -0.334604 8 C s 55 0.332400 6 C s
123 0.330770 13 N py 168 -0.325446 16 N py
88 -0.307073 8 C pz 56 -0.280698 6 C px
Vector 122 Occ=0.000000D+00 E= 8.776145D-01
MO Center= 2.6D-01, 6.2D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.375127 2 C s 38 -1.352722 4 C s
56 -0.850478 6 C px 88 -0.812149 8 C pz
71 -0.665849 7 C px 34 0.642638 4 C s
4 -0.636708 2 C s 121 -0.543089 13 N s
166 0.543215 16 N s 11 -0.527880 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.786053D-01
MO Center= 5.4D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.194458 7 C s 100 -1.105072 9 C s
124 -1.090070 13 N pz 23 1.064062 3 C s
136 0.916339 14 O s 168 -0.918697 16 N py
181 0.904346 17 O s 167 0.898426 16 N px
123 -0.878979 13 N py 88 0.837073 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.911412D-01
MO Center= 2.2D-01, -1.1D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.215190 8 C pz 56 1.775368 6 C px
71 1.691819 7 C px 58 -1.354986 6 C pz
8 -1.191806 2 C s 38 1.189045 4 C s
11 1.090387 2 C pz 73 1.044641 7 C pz
124 -1.002488 13 N pz 168 0.988373 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920130D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.216478 3 C s 100 1.128995 9 C s
9 0.928233 2 C px 70 0.871870 7 C s
41 -0.821333 4 C pz 113 -0.816486 11 H s
115 -0.811359 12 H s 181 0.633195 17 O s
136 0.622424 14 O s 103 -0.613155 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118704D-01
MO Center= -8.0D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.638563 19 N s 23 1.355192 3 C s
41 -0.934201 4 C pz 85 -0.937186 8 C s
55 -0.904423 6 C s 241 -0.821971 21 O s
226 -0.809366 20 O s 9 0.741035 2 C px
73 0.711364 7 C pz 227 0.598914 20 O px
Vector 127 Occ=0.000000D+00 E= 9.124221D-01
MO Center= -1.3D-01, 1.2D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.020313 7 C px 88 2.737635 8 C pz
56 2.127964 6 C px 58 -1.859432 6 C pz
73 1.855207 7 C pz 11 1.600247 2 C pz
41 -1.565904 4 C pz 24 -1.165534 3 C px
55 1.139685 6 C s 85 -1.113111 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220732D-01
MO Center= -1.6D+00, -9.5D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.149642 19 N py 243 -0.935992 21 O py
228 -0.918771 20 O py 55 0.733388 6 C s
85 0.734168 8 C s 11 0.622778 2 C pz
239 0.532825 21 O py 224 0.527143 20 O py
25 -0.492946 3 C py 39 -0.490169 4 C px
Vector 129 Occ=0.000000D+00 E= 9.600276D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.374523 9 C s 11 -1.004007 2 C pz
39 0.938978 4 C px 214 0.791343 19 N pz
124 0.749910 13 N pz 55 -0.724795 6 C s
85 -0.723957 8 C s 121 -0.699314 13 N s
151 0.697473 15 O s 166 -0.700050 16 N s
Vector 130 Occ=0.000000D+00 E= 9.816300D-01
MO Center= -4.7D-01, 1.7D-01, 7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.919090 7 C s 86 1.627569 8 C px
39 1.592119 4 C px 26 1.451117 3 C pz
73 1.426725 7 C pz 11 -1.314689 2 C pz
58 -1.254291 6 C pz 100 -1.257242 9 C s
55 -1.217323 6 C s 85 -1.217832 8 C s
Vector 131 Occ=0.000000D+00 E= 9.910840D-01
MO Center= 3.2D-01, 1.7D-01, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.093539 9 C s 122 0.977156 13 N px
169 -0.788600 16 N pz 226 0.782102 20 O s
241 0.781785 21 O s 11 0.758120 2 C pz
96 -0.758516 9 C s 214 -0.757728 19 N pz
39 -0.672062 4 C px 113 -0.647255 11 H s
Vector 132 Occ=0.000000D+00 E= 9.940198D-01
MO Center= 4.7D-01, -1.2D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.778045 6 C s 85 -2.778016 8 C s
71 2.001204 7 C px 73 1.238239 7 C pz
88 0.816224 8 C pz 58 -0.715396 6 C pz
51 -0.596346 6 C s 81 0.596814 8 C s
56 0.552030 6 C px 9 0.542883 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002588D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.507128 2 C pz 8 1.488314 2 C s
38 -1.487612 4 C s 55 -1.362314 6 C s
85 1.361214 8 C s 39 1.224833 4 C px
2 -1.183307 1 H s 49 1.184025 5 H s
24 -1.155718 3 C px 41 -0.926492 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022102D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.450739 8 C pz 56 2.038741 6 C px
71 1.594943 7 C px 58 -1.390356 6 C pz
121 1.395218 13 N s 166 -1.391360 16 N s
8 -1.146881 2 C s 38 1.147554 4 C s
151 -1.059523 15 O s 196 1.060136 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027183D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.460055 3 C s 39 -1.100003 4 C px
58 1.081723 6 C pz 9 0.990727 2 C px
100 -0.966492 9 C s 86 -0.938409 8 C px
8 -0.788029 2 C s 38 -0.786816 4 C s
70 0.772726 7 C s 11 0.731719 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038034D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.625376 9 C s 73 2.264051 7 C pz
56 -1.809431 6 C px 23 -1.790401 3 C s
71 -1.442086 7 C px 86 1.405356 8 C px
88 1.345633 8 C pz 70 1.237253 7 C s
169 -0.931269 16 N pz 102 0.835484 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046224D+00
MO Center= 9.7D-02, 5.4D-02, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.523123 7 C px 88 2.533721 8 C pz
56 2.103914 6 C px 8 -1.886650 2 C s
38 1.885638 4 C s 73 1.572627 7 C pz
58 -1.417375 6 C pz 169 1.076942 16 N pz
122 1.022654 13 N px 41 -0.845110 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065065D+00
MO Center= 3.9D-01, -1.9D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.463080 2 C s 38 -1.467579 4 C s
121 1.363400 13 N s 166 -1.363111 16 N s
167 1.091261 16 N px 55 1.011358 6 C s
85 -1.011770 8 C s 136 -1.005113 14 O s
181 1.006863 17 O s 71 0.932302 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086761D+00
MO Center= 5.0D-01, -8.8D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.241972 7 C s 8 -3.315558 2 C s
38 -3.324211 4 C s 88 2.923637 8 C pz
56 -2.391837 6 C px 58 1.763832 6 C pz
23 1.647798 3 C s 73 -1.226347 7 C pz
100 -1.224801 9 C s 196 -1.209621 18 O s
Vector 140 Occ=0.000000D+00 E= 1.089843D+00
MO Center= -6.7D-02, -6.6D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116487 13 N s 166 -1.106359 16 N s
58 -0.871609 6 C pz 86 -0.872436 8 C px
8 -0.740981 2 C s 38 0.703945 4 C s
151 -0.679470 15 O s 196 0.665586 18 O s
41 0.613086 4 C pz 136 -0.604625 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102154D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.278050 8 C px 121 -2.222998 13 N s
166 -2.222635 16 N s 122 1.885568 13 N px
58 -1.744604 6 C pz 169 -1.606157 16 N pz
56 -1.595785 6 C px 214 1.422113 19 N pz
55 1.255535 6 C s 85 1.255503 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159627D+00
MO Center= -4.4D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.326783 8 C pz 56 5.083744 6 C px
41 -4.833844 4 C pz 24 -4.345264 3 C px
9 -4.087563 2 C px 71 3.720887 7 C px
26 -2.680999 3 C pz 11 2.592884 2 C pz
73 2.313559 7 C pz 58 -1.774133 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163969D+00
MO Center= -2.6D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.764496 3 C s 85 -2.132174 8 C s
55 -2.108515 6 C s 121 1.706847 13 N s
166 1.679734 16 N s 214 1.672078 19 N pz
9 1.540508 2 C px 73 1.347221 7 C pz
211 -1.336563 19 N s 41 -1.319567 4 C pz
Vector 144 Occ=0.000000D+00 E= 1.181211D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.992827 7 C px 88 2.863777 8 C pz
55 2.807629 6 C s 85 -2.809549 8 C s
58 -2.713845 6 C pz 121 2.609193 13 N s
166 -2.610374 16 N s 56 1.844540 6 C px
73 1.851112 7 C pz 9 -1.736910 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184161D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.293795 3 C s 55 -0.919085 6 C s
85 -0.894218 8 C s 70 0.789179 7 C s
211 -0.784003 19 N s 219 -0.738051 19 N dyz
214 0.675722 19 N pz 73 0.669980 7 C pz
31 0.632209 3 C dyz 9 0.627674 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217701D+00
MO Center= 1.9D-01, 6.2D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.361988 13 N s 166 -2.361680 16 N s
23 2.216115 3 C s 70 1.903906 7 C s
136 1.878753 14 O s 181 1.879266 17 O s
8 -1.840555 2 C s 38 -1.845349 4 C s
73 1.680682 7 C pz 151 1.549570 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248254D+00
MO Center= -4.0D-01, 4.2D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.726675 3 C px 8 4.331871 2 C s
38 -4.330743 4 C s 26 -2.922294 3 C pz
41 -1.796218 4 C pz 9 -1.763663 2 C px
212 1.570797 19 N px 55 0.992686 6 C s
85 -0.994741 8 C s 214 0.973292 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276552D+00
MO Center= -3.7D-02, 8.3D-03, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.470292 6 C s 85 2.471148 8 C s
39 2.267715 4 C px 56 -2.026949 6 C px
86 -1.988201 8 C px 121 1.962703 13 N s
166 -1.965192 16 N s 11 1.818184 2 C pz
9 1.462246 2 C px 8 -1.377272 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287596D+00
MO Center= -1.1D+00, 3.9D-03, 1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.198827 8 C px 8 1.129177 2 C s
38 -1.128426 4 C s 121 -0.983312 13 N s
166 0.983907 16 N s 58 0.930736 6 C pz
39 -0.894679 4 C px 56 0.834767 6 C px
55 0.785968 6 C s 85 -0.786793 8 C s
Vector 150 Occ=0.000000D+00 E= 1.298120D+00
MO Center= 1.4D-01, 7.5D-03, -2.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.146304 9 C s 211 -2.563553 19 N s
23 2.255172 3 C s 26 1.972009 3 C pz
73 1.958339 7 C pz 151 1.258287 15 O s
196 1.257255 18 O s 24 -1.215505 3 C px
71 -1.214674 7 C px 214 1.214929 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320448D+00
MO Center= 2.9D-01, 2.8D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.529794 19 N s 26 -1.924522 3 C pz
39 -1.234273 4 C px 24 1.184861 3 C px
11 1.037055 2 C pz 9 0.693319 2 C px
88 -0.659905 8 C pz 56 0.623974 6 C px
226 -0.616292 20 O s 241 -0.616127 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332698D+00
MO Center= 2.5D-01, 7.6D-02, -4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.985320 2 C s 38 -2.990679 4 C s
24 -1.799431 3 C px 56 -1.524687 6 C px
88 -1.432746 8 C pz 166 -1.306980 16 N s
55 1.294397 6 C s 121 1.284323 13 N s
85 -1.271328 8 C s 26 -1.120622 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335653D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.544597 7 C s 85 -1.589291 8 C s
55 -1.574110 6 C s 121 1.536852 13 N s
166 1.515904 16 N s 136 -1.443585 14 O s
181 -1.447365 17 O s 88 1.143305 8 C pz
100 1.000802 9 C s 58 0.904446 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341667D+00
MO Center= -6.6D-01, 6.0D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.959183 2 C s 38 -0.960046 4 C s
58 0.735593 6 C pz 86 0.626035 8 C px
43 0.589168 4 C dxy 28 -0.572434 3 C dxy
13 0.556998 2 C dxy 24 -0.424665 3 C px
216 0.410814 19 N dxy 75 0.391435 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382448D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.335009 7 C s 26 -4.100917 3 C pz
211 3.656300 19 N s 56 -2.995972 6 C px
24 2.540330 3 C px 73 2.522990 7 C pz
88 2.296045 8 C pz 8 -2.163512 2 C s
38 -2.157402 4 C s 86 2.146924 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393589D+00
MO Center= 1.4D-01, -3.6D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.854098 2 C s 38 -3.856562 4 C s
24 -3.045158 3 C px 136 1.929901 14 O s
181 -1.929885 17 O s 26 -1.889071 3 C pz
9 -1.879508 2 C px 121 -1.844148 13 N s
166 1.839480 16 N s 58 1.623210 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433282D+00
MO Center= 4.5D-01, -1.3D-01, -7.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.773884 8 C px 58 3.265799 6 C pz
151 -2.449540 15 O s 196 2.450345 18 O s
8 2.251973 2 C s 38 -2.251073 4 C s
122 2.038802 13 N px 56 1.937825 6 C px
169 1.868157 16 N pz 39 -1.831593 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456768D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.262950 3 C s 211 -3.234776 19 N s
226 2.837804 20 O s 241 2.837350 21 O s
100 -2.559177 9 C s 9 1.782695 2 C px
41 -1.693577 4 C pz 73 -1.646936 7 C pz
8 -1.566290 2 C s 38 -1.562334 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493427D+00
MO Center= 2.9D-01, 1.5D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.322340 8 C pz 124 -2.913189 13 N pz
136 2.825563 14 O s 181 -2.820303 17 O s
58 -2.592510 6 C pz 8 -2.531968 2 C s
38 2.530616 4 C s 167 -2.512346 16 N px
56 2.402618 6 C px 151 -2.363935 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503490D+00
MO Center= 5.8D-01, 6.8D-03, -9.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.248854 9 C s 73 3.118353 7 C pz
70 -2.871101 7 C s 136 -2.730401 14 O s
181 -2.732968 17 O s 58 -2.526847 6 C pz
86 1.949404 8 C px 71 -1.936716 7 C px
167 -1.826569 16 N px 88 -1.730565 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541301D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.841296 7 C s 56 -3.472380 6 C px
88 2.967030 8 C pz 73 2.353264 7 C pz
151 -2.327902 15 O s 196 -2.325880 18 O s
55 -2.133064 6 C s 85 -2.132511 8 C s
124 -2.027698 13 N pz 86 1.818709 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565188D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.672071 3 C s 100 1.901565 9 C s
211 -1.872081 19 N s 8 -1.525357 2 C s
38 -1.525636 4 C s 226 1.265443 20 O s
241 1.265787 21 O s 70 -1.153301 7 C s
73 1.100201 7 C pz 26 -0.870720 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595649D+00
MO Center= -1.2D+00, 6.3D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.992732 3 C px 212 -5.162063 19 N px
8 -5.029124 2 C s 38 5.020787 4 C s
226 4.695312 20 O s 241 -4.695708 21 O s
26 3.705001 3 C pz 214 -3.193029 19 N pz
9 2.279404 2 C px 41 2.176632 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603597D+00
MO Center= -1.2D+00, 6.9D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.912706 4 C s 8 0.892887 2 C s
249 -0.804357 21 O dyz 231 0.691168 20 O dxy
25 -0.654912 3 C py 23 -0.594045 3 C s
88 -0.596839 8 C pz 136 -0.542534 14 O s
181 -0.544914 17 O s 31 -0.487457 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616780D+00
MO Center= 7.1D-02, 4.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.760684 2 C s 38 4.752732 4 C s
55 -4.229337 6 C s 85 -4.225125 8 C s
23 -3.742540 3 C s 58 -2.953205 6 C pz
11 -2.711353 2 C pz 39 2.703036 4 C px
86 2.408700 8 C px 26 2.004673 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619682D+00
MO Center= 7.2D-02, -1.6D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.051412 3 C px 38 0.955263 4 C s
8 -0.887042 2 C s 26 0.671262 3 C pz
212 -0.519407 19 N px 71 0.473431 7 C px
44 -0.362514 4 C dxz 156 -0.348704 15 O dxy
85 -0.346129 8 C s 9 0.339351 2 C px
Vector 167 Occ=0.000000D+00 E= 1.625916D+00
MO Center= 9.4D-02, 3.3D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.724299 19 N s 55 1.574620 6 C s
85 1.572658 8 C s 73 -1.435345 7 C pz
100 -1.365201 9 C s 70 -1.247697 7 C s
136 -1.110477 14 O s 181 -1.109548 17 O s
23 1.008560 3 C s 86 -0.948083 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649511D+00
MO Center= -3.8D-01, -2.1D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.207019 3 C px 8 -1.439572 2 C s
38 1.443613 4 C s 26 1.365523 3 C pz
41 1.069193 4 C pz 121 -0.816872 13 N s
166 0.814200 16 N s 11 -0.807852 2 C pz
212 -0.807989 19 N px 9 0.794257 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661358D+00
MO Center= 2.3D-01, 3.1D-02, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.880828 6 C px 71 1.685168 7 C px
88 1.642366 8 C pz 181 -1.144320 17 O s
169 1.108044 16 N pz 136 1.060712 14 O s
166 0.993293 16 N s 196 0.996204 18 O s
124 -0.886773 13 N pz 151 -0.886162 15 O s
Vector 170 Occ=0.000000D+00 E= 1.661739D+00
MO Center= 4.1D-01, -6.6D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.723163 7 C pz 100 4.152715 9 C s
85 -2.896640 8 C s 55 -2.825149 6 C s
71 -2.829475 7 C px 86 2.792412 8 C px
58 -2.222269 6 C pz 70 1.768728 7 C s
56 -1.569173 6 C px 38 1.398734 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687612D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224223 6 C s 85 -4.223640 8 C s
8 3.921499 2 C s 38 3.920994 4 C s
70 3.611113 7 C s 23 -3.260843 3 C s
39 2.600525 4 C px 11 -2.437735 2 C pz
73 2.264286 7 C pz 26 2.195240 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705321D+00
MO Center= -1.8D+00, 6.4D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194717 21 O dyz 231 1.142821 20 O dxy
234 -0.378029 20 O dyz 56 0.321723 6 C px
88 0.321977 8 C pz 121 -0.199754 13 N s
166 0.199382 16 N s 38 0.194550 4 C s
8 -0.192771 2 C s 71 0.180386 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723303D+00
MO Center= 6.0D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.283128 3 C px 41 1.061509 4 C pz
9 0.881401 2 C px 212 -0.852633 19 N px
26 0.792218 3 C pz 226 0.788825 20 O s
241 -0.789343 21 O s 88 -0.742644 8 C pz
55 0.625712 6 C s 85 -0.619066 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725198D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.276686 7 C s 56 -1.936555 6 C px
88 1.620916 8 C pz 73 1.557552 7 C pz
211 1.514858 19 N s 55 -1.277750 6 C s
85 -1.279659 8 C s 86 1.088979 8 C px
71 -0.953336 7 C px 23 -0.799811 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738181D+00
MO Center= 3.3D-01, 3.4D-02, -5.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.469363 7 C px 212 1.183453 19 N px
226 -1.181906 20 O s 241 1.182947 21 O s
24 -1.060854 3 C px 58 -0.960270 6 C pz
151 -0.961737 15 O s 196 0.961399 18 O s
136 0.931445 14 O s 181 -0.931172 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770825D+00
MO Center= -5.2D-01, 1.1D-01, 7.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.867169 4 C s 8 2.765941 2 C s
24 -1.917516 3 C px 58 1.440341 6 C pz
86 1.410899 8 C px 26 -1.248525 3 C pz
55 1.088557 6 C s 39 -1.067647 4 C px
85 -1.031654 8 C s 9 -0.957208 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771587D+00
MO Center= 6.6D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.759371 3 C s 100 2.664343 9 C s
70 -2.361260 7 C s 8 -2.321153 2 C s
38 -2.179845 4 C s 26 -1.921708 3 C pz
39 -1.809403 4 C px 11 1.527584 2 C pz
85 1.356768 8 C s 55 1.309689 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801766D+00
MO Center= 3.8D-02, 2.0D-02, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.514202 2 C s 38 7.526182 4 C s
55 -7.279535 6 C s 85 -7.294933 8 C s
23 -6.679095 3 C s 26 5.409234 3 C pz
39 5.219606 4 C px 73 5.165650 7 C pz
11 -4.767386 2 C pz 70 4.224788 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804311D+00
MO Center= 1.9D-01, 4.2D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.591305 7 C px 55 1.121652 6 C s
58 -1.075374 6 C pz 121 1.048109 13 N s
166 -1.035079 16 N s 85 -0.980015 8 C s
86 -0.966725 8 C px 73 0.909883 7 C pz
8 -0.708376 2 C s 88 0.625323 8 C pz
Vector 180 Occ=0.000000D+00 E= 1.809730D+00
MO Center= -8.4D-01, -2.4D-02, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.464565 2 C s 38 3.469615 4 C s
23 -3.212995 3 C s 55 -3.179773 6 C s
85 -3.188947 8 C s 70 2.703146 7 C s
39 2.310606 4 C px 73 2.233006 7 C pz
86 2.239013 8 C px 58 -2.107284 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835201D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.466290 6 C pz 71 -3.421741 7 C px
88 -3.195874 8 C pz 86 2.281145 8 C px
121 -2.281408 13 N s 166 2.277744 16 N s
73 -2.115441 7 C pz 8 2.025609 2 C s
38 -2.028239 4 C s 56 -1.843384 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839592D+00
MO Center= -1.2D+00, 5.7D-02, 1.9D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.026417 19 N s 23 2.959440 3 C s
55 2.606011 6 C s 85 2.607943 8 C s
73 -2.539523 7 C pz 70 -2.242839 7 C s
8 -2.164380 2 C s 38 -2.168090 4 C s
86 -2.154946 8 C px 58 1.967515 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842927D+00
MO Center= -1.1D-01, 1.5D-02, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.918135 7 C s 8 2.627629 2 C s
38 2.626681 4 C s 23 -2.543353 3 C s
55 -2.511601 6 C s 85 -2.512247 8 C s
86 1.894264 8 C px 39 1.872259 4 C px
73 1.824638 7 C pz 58 -1.720150 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853371D+00
MO Center= 4.6D-01, 4.4D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.022854 7 C pz 70 2.696407 7 C s
86 2.683772 8 C px 121 -2.606127 13 N s
166 -2.607828 16 N s 100 2.100954 9 C s
56 -2.026463 6 C px 58 -2.002167 6 C pz
71 -1.864202 7 C px 55 -1.652979 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856470D+00
MO Center= 5.5D-01, 2.8D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.208710 6 C px 121 -2.096046 13 N s
166 2.096314 16 N s 88 1.867270 8 C pz
71 1.716951 7 C px 86 1.194408 8 C px
9 -1.089229 2 C px 73 1.061764 7 C pz
41 -0.917390 4 C pz 24 -0.840500 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899743D+00
MO Center= -1.5D-01, 3.8D-02, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.450902 6 C px 88 1.351790 8 C pz
71 1.157942 7 C px 9 -0.968912 2 C px
41 -0.797692 4 C pz 73 0.715946 7 C pz
169 0.703752 16 N pz 122 0.622832 13 N px
86 0.562838 8 C px 39 -0.559106 4 C px
Vector 187 Occ=0.000000D+00 E= 1.905145D+00
MO Center= 4.3D-01, -1.6D-02, -7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.737974 7 C s 211 1.243602 19 N s
56 -1.202042 6 C px 26 -1.062511 3 C pz
88 1.030752 8 C pz 8 -0.794957 2 C s
38 -0.795343 4 C s 41 0.692095 4 C pz
24 0.664918 3 C px 122 0.635247 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947501D+00
MO Center= 2.3D-01, 1.4D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.687884 7 C s 73 3.670909 7 C pz
56 -3.314011 6 C px 86 3.111493 8 C px
100 2.498300 9 C s 71 -2.279840 7 C px
169 -2.184518 16 N pz 88 2.168694 8 C pz
23 -2.055790 3 C s 58 -1.808128 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960686D+00
MO Center= 6.4D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.241165 16 N px 8 2.123473 2 C s
38 -2.124434 4 C s 124 1.973088 13 N pz
136 -1.979580 14 O s 181 1.980189 17 O s
58 1.714055 6 C pz 86 1.443168 8 C px
122 1.226895 13 N px 24 -1.211134 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969367D+00
MO Center= -5.8D-01, 4.9D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.406765 7 C s 23 -1.946116 3 C s
214 -1.628027 19 N pz 88 1.494457 8 C pz
167 1.262655 16 N px 56 -1.159553 6 C px
124 -1.077603 13 N pz 136 1.035828 14 O s
181 1.030477 17 O s 8 -1.007336 2 C s
Vector 191 Occ=0.000000D+00 E= 1.985000D+00
MO Center= 3.8D-02, 2.8D-02, -5.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.867020 15 O s 212 -1.870879 19 N px
169 -1.858046 16 N pz 196 -1.865540 18 O s
226 1.541274 20 O s 241 -1.539996 21 O s
122 -1.371836 13 N px 124 1.310916 13 N pz
55 1.230682 6 C s 85 -1.230673 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995509D+00
MO Center= 3.3D-01, -6.8D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.737044 13 N pz 136 -2.393700 14 O s
167 -2.404234 16 N px 181 -2.393329 17 O s
23 -2.168420 3 C s 70 -2.029013 7 C s
151 1.890765 15 O s 196 1.890016 18 O s
168 1.695028 16 N py 8 1.619666 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024292D+00
MO Center= 2.1D-01, 1.4D-02, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.871298 19 N px 90 0.807880 8 C dxy
55 0.788834 6 C s 85 -0.788730 8 C s
63 0.779063 6 C dyz 226 -0.700177 20 O s
241 0.700765 21 O s 8 0.694772 2 C s
38 -0.692578 4 C s 16 -0.574365 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033593D+00
MO Center= -8.5D-01, 4.1D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.691640 19 N px 24 4.590542 3 C px
8 -3.663844 2 C s 38 3.659170 4 C s
226 3.604407 20 O s 241 -3.605166 21 O s
214 -2.900658 19 N pz 26 2.841427 3 C pz
9 2.226505 2 C px 41 1.933932 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050705D+00
MO Center= -1.4D-02, -1.4D-02, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.613954 4 C s 8 2.600055 2 C s
58 -2.491916 6 C pz 55 -2.394568 6 C s
85 -2.390051 8 C s 73 2.173835 7 C pz
86 2.149128 8 C px 100 2.099749 9 C s
23 -1.947348 3 C s 71 -1.339668 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064915D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.875762 3 C dyz 246 0.700775 21 O dxy
26 0.644583 3 C pz 234 -0.605669 20 O dyz
13 -0.562360 2 C dxy 214 0.557112 19 N pz
73 0.549445 7 C pz 70 0.532748 7 C s
28 -0.505125 3 C dxy 100 0.503590 9 C s
Vector 197 Occ=0.000000D+00 E= 2.084761D+00
MO Center= 2.4D-01, -3.7D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.913257 2 C s 38 -2.909070 4 C s
212 2.221970 19 N px 24 -2.187357 3 C px
71 -1.773785 7 C px 56 -1.711418 6 C px
88 -1.692307 8 C pz 226 -1.574526 20 O s
241 1.575214 21 O s 214 1.373695 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107345D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.514502 7 C pz 70 3.378383 7 C s
100 2.490660 9 C s 55 -2.455769 6 C s
85 -2.455025 8 C s 86 2.399621 8 C px
71 -2.172903 7 C px 56 -2.036917 6 C px
121 -2.011513 13 N s 166 -2.012781 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124699D+00
MO Center= 2.4D-01, -1.0D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.636951 7 C s 100 -0.598114 9 C s
63 -0.526706 6 C dyz 16 -0.517074 2 C dyz
107 -0.510184 9 C dyy 43 0.502565 4 C dxy
90 0.500305 8 C dxy 110 0.482728 10 H s
246 0.481369 21 O dxy 85 -0.466078 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146582D+00
MO Center= 1.5D-01, 6.4D-02, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.730757 7 C px 88 2.155339 8 C pz
55 1.919930 6 C s 85 -1.915140 8 C s
56 1.735197 6 C px 8 -1.718166 2 C s
38 1.714761 4 C s 73 1.685083 7 C pz
58 -1.350656 6 C pz 28 0.843403 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172400D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.735095 7 C s 55 -2.050036 6 C s
85 -2.051822 8 C s 73 1.826753 7 C pz
56 -1.348617 6 C px 100 1.201120 9 C s
71 -1.131592 7 C px 88 1.064062 8 C pz
23 -1.056575 3 C s 86 0.910250 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232243D+00
MO Center= 8.3D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.915580 19 N s 70 0.856441 7 C s
108 -0.840037 9 C dyz 78 -0.643501 7 C dyz
26 0.626291 3 C pz 100 -0.598033 9 C s
105 0.448099 9 C dxy 110 0.440797 10 H s
169 -0.429238 16 N pz 75 0.412928 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234867D+00
MO Center= 2.1D-01, 4.1D-02, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.393829 6 C px 121 -2.225103 13 N s
166 2.225768 16 N s 86 1.901229 8 C px
88 1.724182 8 C pz 71 1.597206 7 C px
55 1.002481 6 C s 85 -1.000906 8 C s
73 0.986925 7 C pz 58 0.933221 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279058D+00
MO Center= 7.0D-01, 5.2D-02, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.634112 2 C s 38 -3.619821 4 C s
71 -3.600233 7 C px 88 -3.421243 8 C pz
58 2.794493 6 C pz 56 -2.423220 6 C px
73 -2.225014 7 C pz 55 -2.075479 6 C s
85 2.066468 8 C s 121 -1.729091 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301165D+00
MO Center= -5.3D-01, 2.5D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.467460 2 C s 38 5.476050 4 C s
211 -4.430287 19 N s 26 4.339574 3 C pz
55 -3.318878 6 C s 85 -3.323984 8 C s
39 3.233082 4 C px 11 -3.180381 2 C pz
23 -2.815075 3 C s 24 -2.679527 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329198D+00
MO Center= 5.1D-01, -6.8D-02, -8.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.195563 13 N s 166 1.193089 16 N s
56 1.127296 6 C px 86 1.113026 8 C px
9 -0.906085 2 C px 24 -0.857890 3 C px
71 0.852511 7 C px 41 -0.791117 4 C pz
8 0.716470 2 C s 38 -0.713608 4 C s
Vector 207 Occ=0.000000D+00 E= 2.342983D+00
MO Center= -1.1D-01, 6.3D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.647425 19 N s 26 1.627720 3 C pz
70 1.635560 7 C s 23 -1.241784 3 C s
9 -1.041948 2 C px 24 -1.007563 3 C px
39 0.920056 4 C px 8 0.850689 2 C s
38 0.851610 4 C s 41 0.707848 4 C pz
Vector 208 Occ=0.000000D+00 E= 2.376022D+00
MO Center= -1.1D+00, 3.3D-02, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.452847 7 C s 219 -1.059722 19 N dyz
246 0.757769 21 O dxy 31 -0.719501 3 C dyz
231 -0.702208 20 O dxy 211 -0.689311 19 N s
56 -0.679285 6 C px 26 0.670222 3 C pz
216 0.673214 19 N dxy 9 -0.653721 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413244D+00
MO Center= 5.7D-01, 9.8D-03, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.898861 7 C s 121 -2.797646 13 N s
166 -2.799575 16 N s 86 2.151703 8 C px
211 2.106555 19 N s 26 -1.900293 3 C pz
56 -1.843746 6 C px 122 1.600312 13 N px
58 -1.488816 6 C pz 169 -1.445564 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415503D+00
MO Center= -2.4D-01, 3.9D-02, 4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.040682 2 C s 38 -2.040060 4 C s
24 -1.829638 3 C px 121 1.627756 13 N s
166 -1.625236 16 N s 86 -1.349295 8 C px
56 -1.285834 6 C px 122 -1.224871 13 N px
26 -1.130829 3 C pz 169 -1.125154 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463904D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.275488 13 N s 166 1.276262 16 N s
86 1.228918 8 C px 58 1.110727 6 C pz
24 1.040510 3 C px 41 0.890882 4 C pz
11 -0.781425 2 C pz 55 0.649873 6 C s
85 -0.651660 8 C s 26 0.644924 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493708D+00
MO Center= 1.9D-01, -1.4D-02, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.634485 7 C s 88 1.499494 8 C pz
56 -1.323663 6 C px 211 -0.978288 19 N s
8 -0.945600 2 C s 38 -0.945874 4 C s
73 0.889420 7 C pz 167 0.796426 16 N px
214 0.769844 19 N pz 124 -0.763684 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514933D+00
MO Center= 3.5D-03, 1.0D-02, -1.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.348904 6 C s 85 -2.351464 8 C s
8 2.099115 2 C s 38 -2.100302 4 C s
88 -1.615384 8 C pz 56 -1.569792 6 C px
41 1.177442 4 C pz 11 -1.154927 2 C pz
169 -1.057307 16 N pz 121 1.038083 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523531D+00
MO Center= 5.7D-01, -5.3D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803764 7 C s 56 -2.131777 6 C px
73 1.709329 7 C pz 88 1.679981 8 C pz
55 -1.548642 6 C s 85 -1.549264 8 C s
86 1.423600 8 C px 71 -1.058680 7 C px
169 -0.692336 16 N pz 26 -0.657135 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536175D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.670197 3 C px 71 -1.494929 7 C px
55 -1.420718 6 C s 85 1.420771 8 C s
41 1.242666 4 C pz 9 1.221401 2 C px
88 -1.204106 8 C pz 26 1.032386 3 C pz
58 0.999183 6 C pz 8 -0.958457 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554697D+00
MO Center= 3.5D-01, -2.9D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.847391 3 C px 9 1.426869 2 C px
41 1.415394 4 C pz 8 -1.287370 2 C s
38 1.288690 4 C s 86 -1.167085 8 C px
55 1.156697 6 C s 85 -1.156293 8 C s
26 1.144175 3 C pz 56 -1.113390 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581658D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313289 19 N dxy 8 -1.145914 2 C s
38 1.143314 4 C s 246 1.013678 21 O dxy
234 0.947443 20 O dyz 219 0.811141 19 N dyz
24 0.695569 3 C px 28 -0.614694 3 C dxy
46 -0.552528 4 C dyz 55 -0.521901 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595226D+00
MO Center= -6.0D-01, 2.5D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.703934 3 C s 214 2.028227 19 N pz
26 1.397601 3 C pz 41 -1.360910 4 C pz
56 1.348653 6 C px 212 -1.252902 19 N px
211 -1.225381 19 N s 9 1.187706 2 C px
88 -1.151398 8 C pz 73 -1.016494 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621492D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.192446 7 C s 23 4.072537 3 C s
8 -3.052484 2 C s 38 -3.052091 4 C s
56 -2.282381 6 C px 88 2.227574 8 C pz
73 1.979588 7 C pz 26 -1.669223 3 C pz
55 -1.673340 6 C s 85 -1.672341 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688744D+00
MO Center= 4.2D-03, 1.0D-01, 6.0D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.163789 2 C s 38 -6.163560 4 C s
24 -3.703653 3 C px 55 3.068164 6 C s
85 -3.068740 8 C s 58 2.303452 6 C pz
26 -2.291380 3 C pz 39 -2.161726 4 C px
86 2.111887 8 C px 9 -1.795784 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714459D+00
MO Center= 1.4D-01, 3.2D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.100370 6 C s 85 4.098581 8 C s
70 -3.954781 7 C s 23 3.333428 3 C s
8 -2.880835 2 C s 38 -2.884403 4 C s
121 2.518586 13 N s 166 2.521380 16 N s
73 -2.136131 7 C pz 39 -2.074170 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740142D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.603226 13 N s 166 -3.604469 16 N s
151 -2.503831 15 O s 196 2.504466 18 O s
8 -1.716112 2 C s 38 1.707944 4 C s
136 -1.311555 14 O s 181 1.311745 17 O s
24 1.219553 3 C px 154 -1.067401 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757573D+00
MO Center= -2.2D-01, 2.4D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.441168 19 N s 55 3.282538 6 C s
85 3.282542 8 C s 8 -2.768975 2 C s
38 -2.770634 4 C s 136 2.112455 14 O s
121 -2.100258 13 N s 181 2.108966 17 O s
166 -2.095611 16 N s 70 -1.949674 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765482D+00
MO Center= 6.4D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.641708 15 O s 196 2.638859 18 O s
211 1.872916 19 N s 8 -1.853765 2 C s
38 -1.855375 4 C s 124 1.589279 13 N pz
121 -1.355921 13 N s 166 -1.352293 16 N s
199 1.263143 18 O pz 168 1.235585 16 N py
Vector 225 Occ=0.000000D+00 E= 2.773978D+00
MO Center= -1.4D+00, 3.1D-02, 2.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.419251 19 N px 226 -3.392582 20 O s
241 3.391268 21 O s 214 2.115286 19 N pz
242 1.829067 21 O px 229 1.694244 20 O pz
24 -1.227630 3 C px 232 -0.990442 20 O dxz
245 0.968727 21 O dxx 151 0.939516 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783091D+00
MO Center= 2.0D-01, 9.7D-02, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.259453 14 O s 181 -2.259877 17 O s
8 2.142616 2 C s 38 -2.138613 4 C s
212 1.722345 19 N px 124 -1.652751 13 N pz
151 -1.630788 15 O s 196 1.630225 18 O s
226 -1.546193 20 O s 241 1.546416 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812899D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.751918 3 C s 70 -5.290503 7 C s
55 5.031780 6 C s 85 5.032055 8 C s
211 -4.501987 19 N s 8 -4.315097 2 C s
38 -4.316223 4 C s 73 -2.468509 7 C pz
86 -2.213055 8 C px 39 -2.195635 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876302D+00
MO Center= 3.4D-01, 2.3D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.095123 3 C s 8 -4.532611 2 C s
38 -4.533674 4 C s 55 3.523419 6 C s
85 3.523163 8 C s 39 -2.489867 4 C px
11 2.228896 2 C pz 58 2.230285 6 C pz
86 -2.122800 8 C px 70 -2.032098 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897745D+00
MO Center= 3.0D-01, -6.7D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.602214 4 C s 8 1.566195 2 C s
24 -0.972126 3 C px 172 0.897527 16 N dxz
55 0.817023 6 C s 212 0.814326 19 N px
129 0.793001 13 N dyz 85 -0.770409 8 C s
171 0.767971 16 N dxy 88 -0.733959 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900219D+00
MO Center= -9.3D-01, 3.1D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.778663 6 C s 85 5.785248 8 C s
70 -5.432738 7 C s 8 -4.612436 2 C s
38 -4.599208 4 C s 23 3.788692 3 C s
39 -3.083447 4 C px 73 -2.996116 7 C pz
11 2.849941 2 C pz 26 -2.797751 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998549D+00
MO Center= -1.9D-01, 5.4D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.724535 2 C s 38 -1.721704 4 C s
71 -1.293923 7 C px 88 -1.234873 8 C pz
58 1.007328 6 C pz 24 -0.920216 3 C px
56 -0.877498 6 C px 172 -0.813600 16 N dxz
73 -0.798919 7 C pz 91 0.693177 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007354D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.239611 7 C s 23 3.017325 3 C s
55 1.454275 6 C s 85 1.453758 8 C s
56 1.375838 6 C px 73 -1.202753 7 C pz
211 -1.132854 19 N s 217 -1.083779 19 N dxz
86 -1.064544 8 C px 9 1.048027 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075681D+00
MO Center= -2.1D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.306009 3 C px 41 1.280300 4 C pz
9 1.193113 2 C px 88 -1.190230 8 C pz
91 1.087362 8 C dxz 56 -1.081121 6 C px
71 -1.075191 7 C px 44 1.056462 4 C dxz
26 0.808566 3 C pz 73 -0.664592 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272579D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911233 2 C s 38 2.911366 4 C s
23 -2.771978 3 C s 55 -2.701295 6 C s
85 -2.701590 8 C s 70 2.083663 7 C s
39 1.650629 4 C px 73 1.654698 7 C pz
86 1.609359 8 C px 11 -1.474927 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546746D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.751993 20 O s 241 2.751771 21 O s
136 2.633946 14 O s 181 2.634642 17 O s
151 1.529035 15 O s 196 1.531931 18 O s
55 -1.266746 6 C s 85 -1.266788 8 C s
211 -1.238582 19 N s 214 -1.241973 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588199D+00
MO Center= 6.9D-01, -9.5D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.089373 15 O s 196 -3.092407 18 O s
136 2.936078 14 O s 181 -2.934775 17 O s
121 -1.678398 13 N s 166 1.679307 16 N s
122 -1.451280 13 N px 169 -1.237327 16 N pz
58 -0.924670 6 C pz 86 -0.928768 8 C px
Vector 237 Occ=0.000000D+00 E= 3.639374D+00
MO Center= -2.4D-01, -2.0D-02, 3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.954815 20 O s 241 2.956651 21 O s
151 -2.230781 15 O s 196 -2.229527 18 O s
136 -2.175189 14 O s 181 -2.169842 17 O s
211 -1.979225 19 N s 121 1.934298 13 N s
166 1.932251 16 N s 214 -1.099181 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720186D+00
MO Center= -4.4D-01, 3.4D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.909287 19 N s 226 -2.428211 20 O s
241 -2.427727 21 O s 121 1.795724 13 N s
166 1.796156 16 N s 58 1.581569 6 C pz
86 -1.420724 8 C px 8 -1.386104 2 C s
38 -1.386190 4 C s 11 1.138133 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732613D+00
MO Center= 6.1D-01, -4.4D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -4.395679 17 O s 136 4.373039 14 O s
151 -4.176919 15 O s 196 4.197414 18 O s
124 -2.588594 13 N pz 167 -2.177052 16 N px
168 1.668902 16 N py 123 -1.554189 13 N py
169 1.299358 16 N pz 182 -1.241537 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752066D+00
MO Center= 6.9D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.366767 15 O s 196 -4.343616 18 O s
136 4.174736 14 O s 181 4.153620 17 O s
124 -2.573267 13 N pz 167 2.036386 16 N px
168 -1.661186 16 N py 123 -1.581243 13 N py
169 -1.487537 16 N pz 182 1.181297 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802365D+00
MO Center= 1.4D-01, -9.1D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.138453 20 O s 241 -3.138156 21 O s
121 3.109940 13 N s 166 -3.110249 16 N s
86 -2.410346 8 C px 212 -2.292358 19 N px
56 -1.967699 6 C px 24 1.880858 3 C px
58 -1.713829 6 C pz 8 -1.696467 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847973D+00
MO Center= -8.2D-01, 1.6D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.938445 19 N s 26 -3.031973 3 C pz
121 -2.017972 13 N s 166 -2.015854 16 N s
214 -1.949041 19 N pz 86 1.925167 8 C px
70 1.904392 7 C s 24 1.874713 3 C px
56 -1.691368 6 C px 73 1.643230 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881214D+00
MO Center= -1.3D+00, 5.8D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.928986 20 O s 241 -6.928811 21 O s
212 -5.099595 19 N px 24 3.886653 3 C px
214 -3.154454 19 N pz 26 2.405328 3 C pz
242 -2.301919 21 O px 229 -2.176822 20 O pz
41 2.144984 4 C pz 9 1.925104 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958245D+00
MO Center= -5.0D-02, 2.0D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344642 7 C s 4 1.314913 2 C s
34 1.314988 4 C s 51 1.142722 6 C s
81 1.142556 8 C s 19 1.129796 3 C s
77 -0.833007 7 C dyy 74 -0.796988 7 C dxx
79 -0.790043 7 C dzz 15 -0.785212 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007933D+00
MO Center= -2.1D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756743 2 C s 34 -1.754593 4 C s
12 -1.159316 2 C dxx 47 1.123231 4 C dzz
51 -1.114629 6 C s 81 1.113844 8 C s
42 1.104004 4 C dxx 15 -1.084870 2 C dyy
45 1.083573 4 C dyy 17 -1.070772 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016279D+00
MO Center= 1.5D-01, 1.3D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830345 7 C s 19 -1.384816 3 C s
74 -1.145167 7 C dxx 79 -1.144991 7 C dzz
77 -1.102981 7 C dyy 151 -1.023837 15 O s
196 -1.025428 18 O s 4 -0.978689 2 C s
34 -0.982368 4 C s 8 -0.928088 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171551D+00
MO Center= 1.0D+00, 1.5D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.136809 9 C s 96 2.204743 9 C s
109 -1.606819 9 C dzz 107 -1.577950 9 C dyy
104 -1.569595 9 C dxx 73 1.464877 7 C pz
56 -1.312159 6 C px 70 1.302739 7 C s
151 -1.245905 15 O s 196 -1.245174 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252951D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884813 2 C s 38 -1.884189 4 C s
51 1.669992 6 C s 81 -1.669884 8 C s
55 1.324075 6 C s 85 -1.323969 8 C s
94 1.308535 8 C dzz 64 -1.298807 6 C dzz
59 -1.271408 6 C dxx 89 1.260024 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304477D+00
MO Center= -3.6D-02, 3.0D-02, 6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.981513 3 C s 19 1.729904 3 C s
8 -1.711167 2 C s 38 -1.711337 4 C s
70 1.712747 7 C s 27 -1.401333 3 C dxx
66 1.406872 7 C s 32 -1.365787 3 C dzz
26 -1.264557 3 C pz 100 -1.249112 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600123D+00
MO Center= 1.2D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.180763 2 C s 23 -3.185707 3 C s
38 3.180657 4 C s 70 3.154835 7 C s
55 -3.107331 6 C s 85 -3.107141 8 C s
39 1.441711 4 C px 26 1.309400 3 C pz
11 -1.258862 2 C pz 86 1.186627 8 C px
center of mass
--------------
x = -0.03295683 y = -0.00019909 z = 0.05303279
moments of inertia (a.u.)
------------------
3461.126902590438 205.587005928187 86.269042275446
205.587005928187 6622.198645994048 -77.790807391379
86.269042275446 -77.790807391379 3358.508097114964
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 0.311443 0.367644 0.367644 -0.423845
1 0 1 0 0.035797 -0.103326 -0.103326 0.242448
1 0 0 1 -0.500756 -0.590848 -0.590848 0.680939
2 2 0 0 -77.577555 -869.414704 -869.414704 1661.251853
2 1 1 0 1.833010 52.510053 52.510053 -103.187095
2 1 0 1 -2.249313 29.871088 29.871088 -61.991488
2 0 2 0 -64.585844 -58.385220 -58.385220 52.184597
2 0 1 1 -1.780862 -19.966833 -19.966833 38.152803
2 0 0 2 -75.578325 -903.450835 -903.450835 1731.323344
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061024 -0.051803 4.435980 -0.000008 -0.000029 -0.000004
2 C 1.076950 -0.025747 2.623810 0.000000 0.000147 0.000060
3 C -1.550198 0.077356 2.511869 0.000014 0.000052 -0.000027
4 C -2.823440 0.171351 0.210751 -0.000047 0.000149 0.000026
5 H -4.880614 0.298973 0.141390 -0.000003 -0.000029 0.000002
6 C -1.398215 0.102572 -2.010493 -0.000043 -0.000241 0.000008
7 C 1.279425 -0.008722 -2.068848 0.000081 0.000141 -0.000096
8 C 2.423478 -0.090504 0.353897 -0.000011 -0.000246 0.000025
9 C 2.780657 0.097794 -4.485978 -0.000008 -0.000263 0.000026
10 H 3.131764 -1.825106 -5.209312 -0.000004 0.000014 0.000009
11 H 1.748895 1.129117 -5.961730 0.000042 0.000089 0.000027
12 H 4.631398 0.984283 -4.177720 -0.000023 0.000095 -0.000008
13 N 5.215510 -0.276309 0.636216 0.000014 0.000085 0.000008
14 O 6.156496 0.748531 2.516675 0.000006 -0.000044 -0.000080
15 O 6.386116 -1.490519 -0.987373 -0.000043 0.000065 0.000062
16 N -2.903204 0.133614 -4.386177 0.000002 0.000081 0.000016
17 O -4.925503 1.308350 -4.338893 0.000059 -0.000050 -0.000052
18 O -2.061662 -1.064439 -6.212952 -0.000072 0.000062 0.000058
19 N -3.023803 0.110430 4.896532 0.000018 -0.000070 0.000068
20 O -1.810555 0.033316 6.895677 0.000161 -0.000012 0.000018
21 O -5.353366 0.213290 4.703903 -0.000135 0.000004 -0.000145
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 11.75 |
----------------------------------------
| WALL | 0.03 | 11.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -884.15720405 -2.4D-06 0.00015 0.00004 0.00217 0.00624 1677.2
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 1.09132 -0.00001
2 Stretch 2 3 1.39256 -0.00001
3 Stretch 2 8 1.39705 0.00000
4 Stretch 3 4 1.39256 -0.00001
5 Stretch 3 19 1.48351 -0.00007
6 Stretch 4 5 1.09132 0.00000
7 Stretch 4 6 1.39706 0.00000
8 Stretch 6 7 1.41851 0.00006
9 Stretch 6 16 1.48828 -0.00001
10 Stretch 7 8 1.41848 0.00000
11 Stretch 7 9 1.50677 -0.00004
12 Stretch 8 13 1.48827 -0.00003
13 Stretch 9 10 1.10293 -0.00002
14 Stretch 9 11 1.09809 0.00000
15 Stretch 9 12 1.09811 0.00002
16 Stretch 13 14 1.23785 -0.00008
17 Stretch 13 15 1.23885 -0.00010
18 Stretch 16 17 1.23786 -0.00008
19 Stretch 16 18 1.23884 -0.00010
20 Stretch 19 20 1.23815 0.00010
21 Stretch 19 21 1.23816 0.00015
22 Bend 1 2 3 120.94738 0.00000
23 Bend 1 2 8 120.78606 0.00001
24 Bend 2 3 4 121.44107 0.00004
25 Bend 2 3 19 119.27765 -0.00002
26 Bend 2 8 7 123.96461 0.00001
27 Bend 2 8 13 114.93908 0.00002
28 Bend 3 2 8 118.26646 -0.00001
29 Bend 3 4 5 120.94760 0.00001
30 Bend 3 4 6 118.26722 -0.00001
31 Bend 3 19 20 116.99016 -0.00005
32 Bend 3 19 21 116.99017 -0.00006
33 Bend 4 3 19 119.27909 -0.00002
34 Bend 4 6 7 123.96248 -0.00001
35 Bend 4 6 16 114.93141 -0.00001
36 Bend 5 4 6 120.78509 0.00001
37 Bend 6 7 8 114.07440 -0.00002
38 Bend 6 7 9 122.92772 0.00004
39 Bend 6 16 17 116.81354 0.00003
40 Bend 6 16 18 117.46002 0.00001
41 Bend 7 6 16 121.10440 0.00002
42 Bend 7 8 13 121.09464 -0.00004
43 Bend 7 9 10 110.42090 0.00002
44 Bend 7 9 11 111.10993 -0.00001
45 Bend 7 9 12 111.10644 -0.00002
46 Bend 8 7 9 122.91379 -0.00002
47 Bend 8 13 14 116.81458 0.00003
48 Bend 8 13 15 117.45498 -0.00001
49 Bend 10 9 11 107.18610 0.00002
50 Bend 10 9 12 107.18402 0.00002
51 Bend 11 9 12 109.68059 -0.00003
52 Bend 14 13 15 125.70400 -0.00002
53 Bend 17 16 18 125.69984 -0.00004
54 Bend 20 19 21 126.01967 0.00011
55 Torsion 1 2 3 4 178.47055 -0.00000
56 Torsion 1 2 3 19 -0.98636 -0.00001
57 Torsion 1 2 8 7 -178.62394 -0.00001
58 Torsion 1 2 8 13 1.84358 -0.00003
59 Torsion 2 3 4 5 -178.47075 0.00000
60 Torsion 2 3 4 6 1.41718 0.00002
61 Torsion 2 3 19 20 -0.26912 0.00000
62 Torsion 2 3 19 21 179.71193 0.00001
63 Torsion 2 8 7 6 -1.04900 -0.00001
64 Torsion 2 8 7 9 175.70294 -0.00001
65 Torsion 2 8 13 14 -31.90875 0.00001
66 Torsion 2 8 13 15 146.32884 0.00002
67 Torsion 3 2 8 7 1.26285 0.00001
68 Torsion 3 2 8 13 -178.26963 -0.00002
69 Torsion 3 4 6 7 -1.26518 -0.00001
70 Torsion 3 4 6 16 178.26301 0.00001
71 Torsion 4 3 2 8 -1.41606 -0.00002
72 Torsion 4 3 19 20 -179.73790 -0.00001
73 Torsion 4 3 19 21 0.24314 -0.00000
74 Torsion 4 6 7 8 1.05018 0.00001
75 Torsion 4 6 7 9 -175.70125 0.00001
76 Torsion 4 6 16 17 31.91829 -0.00001
77 Torsion 4 6 16 18 -146.31371 -0.00001
78 Torsion 5 4 3 19 0.98615 0.00001
79 Torsion 5 4 6 7 178.62293 0.00001
80 Torsion 5 4 6 16 -1.84887 0.00003
81 Torsion 6 4 3 19 -179.12592 0.00003
82 Torsion 6 7 8 13 178.45594 0.00002
83 Torsion 6 7 9 10 -91.78267 -0.00000
84 Torsion 6 7 9 11 27.01442 0.00003
85 Torsion 6 7 9 12 149.42507 -0.00003
86 Torsion 7 6 16 17 -148.53874 0.00001
87 Torsion 7 6 16 18 33.22927 0.00001
88 Torsion 7 8 13 14 148.54406 -0.00002
89 Torsion 7 8 13 15 -33.21835 -0.00000
90 Torsion 8 2 3 19 179.12704 -0.00003
91 Torsion 8 7 6 16 -178.45014 -0.00002
92 Torsion 8 7 9 10 91.75078 0.00000
93 Torsion 8 7 9 11 -149.45213 0.00003
94 Torsion 8 7 9 12 -27.04148 -0.00003
95 Torsion 9 7 6 16 4.79843 -0.00002
96 Torsion 9 7 8 13 -4.79212 0.00002
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1678.9
Time prior to 1st pass: 1678.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572026844 -1.98D+03 2.27D-05 9.21D-06 1687.4
d= 0,ls=0.0,diis 2 -884.1572043587 -1.67D-06 1.91D-05 6.17D-06 1695.8
d= 0,ls=0.0,diis 3 -884.1572012539 3.10D-06 1.40D-05 3.56D-05 1704.7
d= 0,ls=0.0,diis 4 -884.1572049693 -3.72D-06 1.77D-06 3.29D-07 1713.1
d= 0,ls=0.0,diis 5 -884.1572049907 -2.15D-08 8.65D-07 7.41D-08 1721.5
Total DFT energy = -884.157204990735
One electron energy = -3375.245235793627
Coulomb energy = 1509.923127451132
Exchange-Corr. energy = -110.755614521895
Nuclear repulsion energy = 1091.920517873656
Numeric. integr. density = 116.000017417998
Total iterative time = 42.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883512D+01
MO Center= 3.4D+00, -7.9D-01, -5.3D-01, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.991985 15 O s 191 0.032635 18 O s
147 0.026887 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883511D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 4.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.991985 18 O s 146 -0.032647 15 O s
192 0.026888 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883424D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992456 17 O s 177 0.026917 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883422D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 2.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992456 14 O s 132 0.026917 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883134D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.990699 21 O s 221 -0.059878 20 O s
237 0.026758 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883133D+01
MO Center= -9.7D-01, 1.9D-02, 3.6D+00, r^2= 3.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.990702 20 O s 236 0.059916 21 O s
222 0.026772 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425757D+01
MO Center= 2.4D+00, -1.3D-01, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.948114 13 N s 161 -0.293412 16 N s
117 0.034649 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425757D+01
MO Center= -1.2D+00, 5.1D-02, -2.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.948112 16 N s 116 0.293405 13 N s
162 0.034641 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425536D+01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= -8.2D-02, 2.1D-02, -6.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.815233 6 C s 80 0.565542 8 C s
51 0.043658 6 C s 81 0.030311 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001060D+01
MO Center= 6.3D-01, -1.5D-02, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.815364 8 C s 50 -0.565731 6 C s
81 0.043600 8 C s 51 -0.030227 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000538D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000118D+01
MO Center= 6.8D-01, -4.3D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053202 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979170D+00
MO Center= -1.4D+00, 8.5D-02, 1.7D-01, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.967548 4 C s 3 -0.220612 2 C s
34 0.052394 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979169D+00
MO Center= 4.7D-01, -8.7D-03, 1.3D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.967551 2 C s 33 0.220627 4 C s
4 0.052444 2 C s 8 -0.025579 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935475D+00
MO Center= 1.5D+00, 5.3D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152883D+00
MO Center= 6.4D-01, -5.1D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250880 16 N s 117 0.247891 13 N s
166 0.168527 16 N s 121 0.166391 13 N s
177 0.165363 17 O s 192 0.165073 18 O s
132 0.163379 14 O s 147 0.163100 15 O s
196 0.137535 18 O s 151 0.135900 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152778D+00
MO Center= 7.0D-01, -5.4D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.249626 13 N s 162 -0.246622 16 N s
121 0.178369 13 N s 166 -0.176351 16 N s
132 0.165186 14 O s 147 0.165174 15 O s
177 -0.163212 17 O s 192 -0.163192 18 O s
136 0.136782 14 O s 151 0.136972 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149816D+00
MO Center= -1.7D+00, 6.2D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352804 19 N s 211 0.241797 19 N s
222 0.232165 20 O s 237 0.232245 21 O s
226 0.189884 20 O s 241 0.189974 21 O s
206 -0.164235 19 N s 238 0.129908 21 O px
225 -0.109893 20 O pz 221 -0.105803 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915217D-01
MO Center= 6.7D-01, -5.5D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.223019 17 O s 192 -0.223412 18 O s
132 0.221347 14 O s 147 -0.221728 15 O s
181 0.213846 17 O s 196 -0.214866 18 O s
136 0.212253 14 O s 151 -0.213260 15 O s
120 0.193248 13 N pz 163 -0.159142 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914005D-01
MO Center= 7.0D-01, -5.8D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.223917 15 O s 132 0.222556 14 O s
192 0.222240 18 O s 177 -0.220881 17 O s
151 -0.213998 15 O s 136 0.212507 14 O s
196 0.212377 18 O s 181 -0.210898 17 O s
120 0.194426 13 N pz 163 0.157444 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889869D-01
MO Center= -1.8D+00, 6.3D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314542 20 O s 241 -0.314490 21 O s
222 0.312693 20 O s 237 -0.312631 21 O s
208 0.277050 19 N px 210 0.171392 19 N pz
221 -0.141334 20 O s 236 0.141306 21 O s
238 -0.128387 21 O px 225 -0.118117 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677695D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184094 6 C s 81 0.184095 8 C s
19 0.176112 3 C s 66 0.176711 7 C s
4 0.161452 2 C s 34 0.161456 4 C s
55 0.130412 6 C s 85 0.130410 8 C s
23 0.124679 3 C s 50 -0.095545 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922939D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262836 3 C s 66 -0.192481 7 C s
210 -0.163541 19 N pz 23 0.161254 3 C s
18 -0.131781 3 C s 70 -0.118543 7 C s
211 0.114679 19 N s 51 -0.110117 6 C s
81 -0.110280 8 C s 4 0.101358 2 C s
Vector 25 Occ=2.000000D+00 E=-7.876080D-01
MO Center= 2.2D-01, -8.5D-05, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227628 6 C s 81 -0.227546 8 C s
118 0.179512 13 N px 165 0.151768 16 N pz
4 -0.150212 2 C s 34 0.150142 4 C s
55 0.141002 6 C s 85 -0.140950 8 C s
50 -0.113504 6 C s 80 0.113463 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156284D-01
MO Center= 5.5D-01, 3.1D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243184 9 C s 100 0.230367 9 C s
66 0.184931 7 C s 70 0.169202 7 C s
95 -0.129483 9 C s 52 0.119534 6 C px
210 -0.116460 19 N pz 211 0.115442 19 N s
118 0.111288 13 N px 84 -0.107062 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835704D-01
MO Center= -2.2D-01, 4.0D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187261 19 N s 118 -0.176283 13 N px
210 -0.176077 19 N pz 82 0.171386 8 C px
22 0.164868 3 C pz 121 0.159323 13 N s
166 0.159283 16 N s 54 -0.152928 6 C pz
207 0.151552 19 N s 165 0.148516 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729571D-01
MO Center= -1.1D-01, -1.3D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235754 2 C s 34 -0.235776 4 C s
8 0.228581 2 C s 38 -0.228601 4 C s
20 0.170174 3 C px 121 -0.166056 13 N s
166 0.166098 16 N s 54 -0.160929 6 C pz
118 0.138819 13 N px 82 -0.134080 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339306D-01
MO Center= 4.8D-01, 3.7D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277721 9 C s 96 0.246806 9 C s
211 -0.190606 19 N s 66 -0.161311 7 C s
69 -0.159276 7 C pz 52 -0.155863 6 C px
8 0.152014 2 C s 38 0.152009 4 C s
70 -0.147937 7 C s 84 0.133324 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602981D-01
MO Center= 4.7D-01, 1.4D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262978 13 N s 166 -0.262871 16 N s
136 -0.239298 14 O s 181 0.239239 17 O s
67 -0.192802 7 C px 151 -0.188998 15 O s
196 0.188878 18 O s 117 0.168897 13 N s
162 -0.168827 16 N s 55 0.163461 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561161D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245206 19 N s 151 0.202685 15 O s
196 0.202776 18 O s 226 -0.198076 20 O s
241 -0.198061 21 O s 121 -0.191365 13 N s
166 -0.191511 16 N s 5 0.180248 2 C px
37 -0.169523 4 C pz 19 -0.159512 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285843D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267820 20 O s 241 0.267806 21 O s
211 -0.229122 19 N s 210 -0.187909 19 N pz
238 -0.180885 21 O px 223 0.174553 20 O px
136 0.155329 14 O s 181 0.155354 17 O s
222 0.148980 20 O s 237 0.148984 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211720D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182392 13 N py 164 -0.181123 16 N py
20 0.162216 3 C px 37 -0.161059 4 C pz
84 -0.159123 8 C pz 120 -0.157318 13 N pz
52 -0.148552 6 C px 5 -0.142141 2 C px
149 0.141389 15 O py 165 0.141823 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082889D-01
MO Center= 2.6D-01, -2.3D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245944 13 N py 164 0.232629 16 N py
163 0.182586 16 N px 134 0.157354 14 O py
209 0.158086 19 N py 179 0.156453 17 O py
150 -0.151926 15 O pz 120 -0.144430 13 N pz
193 0.128498 18 O px 123 0.126875 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023916D-01
MO Center= -1.4D+00, 6.6D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464252 19 N py 213 0.239851 19 N py
239 0.234784 21 O py 224 0.232137 20 O py
21 0.127090 3 C py 243 0.120334 21 O py
228 0.119054 20 O py 163 -0.077077 16 N px
119 -0.063667 13 N py 136 -0.062404 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988339D-01
MO Center= 2.0D-01, 4.3D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238667 13 N px 165 0.197228 16 N pz
82 -0.182356 8 C px 7 -0.173740 2 C pz
54 -0.169248 6 C pz 136 -0.146082 14 O s
181 0.145989 17 O s 163 0.140649 16 N px
35 -0.133709 4 C px 135 -0.130213 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932306D-01
MO Center= 7.8D-03, 7.9D-02, -4.8D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191830 14 O s 181 -0.191787 17 O s
164 0.189487 16 N py 119 0.178358 13 N py
135 -0.172830 14 O pz 118 0.165836 13 N px
178 0.163732 17 O px 5 0.160816 2 C px
23 -0.161322 3 C s 165 -0.141298 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895203D-01
MO Center= 4.7D-01, -6.7D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268045 13 N py 164 -0.267652 16 N py
151 0.199418 15 O s 196 -0.199458 18 O s
178 -0.176052 17 O px 136 -0.173576 14 O s
181 0.173649 17 O s 195 0.173216 18 O pz
150 -0.154905 15 O pz 135 -0.148593 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793908D-01
MO Center= 2.0D-01, -9.6D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200051 15 O s 196 0.200091 18 O s
120 0.189487 13 N pz 8 -0.164082 2 C s
38 -0.164076 4 C s 35 0.158578 4 C px
7 -0.151498 2 C pz 136 -0.147598 14 O s
181 -0.147556 17 O s 195 -0.148051 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733708D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275305 20 O s 238 -0.274736 21 O px
241 0.275292 21 O s 208 0.261012 19 N px
225 -0.257197 20 O pz 210 0.161484 19 N pz
120 0.153742 13 N pz 222 -0.139006 20 O s
237 0.138995 21 O s 163 0.136870 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643173D-01
MO Center= 3.4D-01, -3.4D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186610 7 C s 99 0.166832 9 C pz
120 0.156796 13 N pz 210 0.149921 19 N pz
7 0.147370 2 C pz 151 0.147865 15 O s
196 0.147841 18 O s 136 -0.137117 14 O s
181 -0.137073 17 O s 66 0.130120 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543868D-01
MO Center= -3.8D-02, 4.9D-02, 6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191354 13 N pz 84 -0.173699 8 C pz
163 0.169266 16 N px 238 0.165017 21 O px
37 -0.163061 4 C pz 67 0.159282 7 C px
41 -0.148960 4 C pz 52 -0.147839 6 C px
208 -0.148412 19 N px 225 0.145684 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161508D-01
MO Center= 8.9D-01, -8.5D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320946 9 C py 68 0.247043 7 C py
110 -0.181550 10 H s 102 0.159592 9 C py
53 0.144565 6 C py 83 0.143361 8 C py
72 0.126558 7 C py 111 -0.122958 10 H s
6 0.099877 2 C py 36 0.098082 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034192D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255341 4 C px 5 0.246468 2 C px
20 -0.237119 3 C px 97 0.170834 9 C px
1 0.166145 1 H s 48 -0.166148 5 H s
7 0.162819 2 C pz 37 0.147607 4 C pz
9 0.146153 2 C px 22 -0.146693 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878553D-01
MO Center= 6.2D-01, 5.9D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313170 7 C pz 99 -0.286947 9 C pz
84 -0.199681 8 C pz 67 -0.193782 7 C px
7 0.192158 2 C pz 97 0.180906 9 C px
52 0.179271 6 C px 103 -0.158017 9 C pz
35 -0.147993 4 C px 37 0.133841 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759745D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271096 9 C py 21 -0.228925 3 C py
6 -0.210610 2 C py 36 -0.210528 4 C py
110 -0.175521 10 H s 83 -0.150564 8 C py
53 -0.149377 6 C py 102 0.138741 9 C py
25 -0.129824 3 C py 111 -0.128697 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748532D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308378 9 C px 112 -0.197300 11 H s
114 0.197281 12 H s 99 0.190855 9 C pz
113 -0.159550 11 H s 115 0.159543 12 H s
84 0.152116 8 C pz 101 0.149891 9 C px
35 -0.147674 4 C px 67 -0.136377 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067512D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267779 8 C py 53 -0.266149 6 C py
6 0.247293 2 C py 36 -0.244865 4 C py
10 0.168712 2 C py 40 -0.168139 4 C py
87 0.164568 8 C py 57 -0.163329 6 C py
224 0.153903 20 O py 239 -0.153681 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007017D-01
MO Center= 7.3D-01, -7.6D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279712 15 O py 134 0.272065 14 O py
179 0.269382 17 O py 194 -0.270330 18 O py
153 -0.196785 15 O py 150 0.190600 15 O pz
198 -0.190721 18 O py 193 -0.189558 18 O px
138 0.187970 14 O py 183 0.185793 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970419D-01
MO Center= 7.3D-01, -4.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280041 15 O py 194 0.278071 18 O py
134 0.270278 14 O py 179 -0.264426 17 O py
153 -0.194196 15 O py 198 0.193244 18 O py
135 -0.191060 14 O pz 138 0.189196 14 O py
183 -0.184831 17 O py 178 -0.166832 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951815D-01
MO Center= -1.6D+00, 5.8D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448897 20 O py 239 -0.449129 21 O py
228 0.312199 20 O py 243 -0.312389 21 O py
83 -0.097991 8 C py 53 0.096924 6 C py
87 -0.075873 8 C py 6 -0.075490 2 C py
36 0.074869 4 C py 57 0.075233 6 C py
Vector 52 Occ=2.000000D+00 E=-2.920964D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.237144 3 C py 68 -0.210218 7 C py
148 -0.195816 15 O px 193 0.161224 18 O px
25 0.146851 3 C py 240 -0.146579 21 O pz
53 -0.144050 6 C py 72 -0.143958 7 C py
83 -0.138697 8 C py 23 -0.137653 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893271D-01
MO Center= -6.2D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257752 14 O px 180 -0.257915 17 O pz
21 0.222401 3 C py 137 0.175302 14 O px
184 -0.174292 17 O pz 68 -0.169819 7 C py
148 0.158983 15 O px 25 0.154195 3 C py
195 -0.154567 18 O pz 240 0.154663 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790630D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328682 21 O pz 225 0.287221 20 O pz
23 0.260428 3 C s 244 0.225811 21 O pz
223 -0.223768 20 O px 133 -0.203051 14 O px
229 0.201522 20 O pz 180 0.192439 17 O pz
22 0.169606 3 C pz 238 -0.157114 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773473D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305330 15 O px 133 0.274619 14 O px
180 0.234708 17 O pz 193 0.228827 18 O px
195 0.226731 18 O pz 152 0.217540 15 O px
137 0.194022 14 O px 82 0.167236 8 C px
199 0.166014 18 O pz 184 0.164153 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638310D-01
MO Center= 6.8D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293592 18 O px 148 0.285173 15 O px
180 0.245971 17 O pz 197 -0.201590 18 O px
133 -0.199566 14 O px 150 0.196169 15 O pz
152 0.192069 15 O px 184 0.164483 17 O pz
195 -0.161594 18 O pz 68 -0.141781 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635917D-01
MO Center= -1.7D+00, 6.5D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469192 21 O pz 223 0.450799 20 O px
244 0.315560 21 O pz 227 0.308286 20 O px
225 -0.150369 20 O pz 8 -0.128313 2 C s
38 0.126931 4 C s 88 0.120673 8 C pz
41 -0.103618 4 C pz 9 -0.095565 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582289D-01
MO Center= 5.4D-01, 2.5D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301174 17 O pz 133 0.271943 14 O px
193 -0.257782 18 O px 148 -0.214046 15 O px
184 0.203710 17 O pz 150 -0.189643 15 O pz
137 0.182521 14 O px 197 -0.174185 18 O px
134 -0.173027 14 O py 179 0.157713 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509188D-01
MO Center= -5.1D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304024 7 C py 209 0.304281 19 N py
72 0.281567 7 C py 224 -0.266213 20 O py
239 -0.266374 21 O py 228 -0.221774 20 O py
243 -0.221879 21 O py 213 0.213524 19 N py
25 0.182369 3 C py 10 -0.162048 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483232D-01
MO Center= 3.2D-01, -3.6D-02, -5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251398 4 C py 6 0.249243 2 C py
10 0.250308 2 C py 36 -0.249293 4 C py
119 -0.232614 13 N py 164 0.227434 16 N py
149 0.201773 15 O py 194 -0.199882 18 O py
134 0.190353 14 O py 179 -0.185070 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358656D-01
MO Center= -5.4D-02, -1.4D-02, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273861 19 N py 119 0.254948 13 N py
164 0.250198 16 N py 224 -0.214577 20 O py
239 -0.214292 21 O py 123 0.209892 13 N py
168 0.207908 16 N py 213 0.204283 19 N py
70 -0.195558 7 C s 149 -0.195926 15 O py
Vector 62 Occ=0.000000D+00 E=-7.379767D-02
MO Center= 2.2D-01, 8.2D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352341 6 C py 87 -0.350895 8 C py
53 0.323472 6 C py 83 -0.323443 8 C py
10 0.296138 2 C py 40 -0.293638 4 C py
6 0.237015 2 C py 36 -0.236066 4 C py
119 0.232256 13 N py 164 -0.226307 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526349D-02
MO Center= -3.6D-01, 1.4D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371583 3 C py 209 -0.355199 19 N py
21 0.342919 3 C py 72 0.335777 7 C py
68 0.304063 7 C py 213 -0.285631 19 N py
57 -0.218598 6 C py 87 -0.216263 8 C py
53 -0.207490 6 C py 83 -0.205501 8 C py
Vector 64 Occ=0.000000D+00 E= 9.197605D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773610 13 N s 166 0.773641 16 N s
211 0.674883 19 N s 55 -0.589941 6 C s
85 -0.589904 8 C s 2 0.526012 1 H s
49 0.526032 5 H s 100 0.485020 9 C s
23 -0.425204 3 C s 86 -0.333252 8 C px
Vector 65 Occ=0.000000D+00 E= 4.920806D-02
MO Center= -2.8D-02, -5.7D-02, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.498726 10 H s 25 -0.487894 3 C py
10 0.448056 2 C py 40 0.444898 4 C py
87 -0.373815 8 C py 57 -0.368087 6 C py
21 -0.347839 3 C py 6 0.294625 2 C py
102 0.295982 9 C py 36 0.294199 4 C py
Vector 66 Occ=0.000000D+00 E= 6.343314D-02
MO Center= 2.4D-01, 6.7D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.812975 13 N s 166 -0.813984 16 N s
2 0.729053 1 H s 49 -0.727563 5 H s
113 -0.551681 11 H s 115 0.553109 12 H s
9 -0.379332 2 C px 39 -0.379586 4 C px
101 -0.371392 9 C px 86 -0.337157 8 C px
Vector 67 Occ=0.000000D+00 E= 6.480841D-02
MO Center= -1.7D-02, 7.8D-02, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.144646 9 C s 211 -0.897332 19 N s
58 0.546492 6 C pz 2 -0.537456 1 H s
49 -0.539654 5 H s 11 0.486230 2 C pz
113 -0.486436 11 H s 115 -0.484861 12 H s
86 -0.476033 8 C px 39 -0.407267 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473108D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864620 9 C s 111 -1.247909 10 H s
113 -0.814694 11 H s 115 -0.815276 12 H s
121 -0.586863 13 N s 166 -0.587492 16 N s
70 -0.487971 7 C s 103 -0.464118 9 C pz
211 0.381462 19 N s 101 0.274281 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065850D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196330 11 H s 115 -1.195666 12 H s
101 0.893559 9 C px 55 0.776331 6 C s
85 -0.776275 8 C s 103 0.553099 9 C pz
121 0.543038 13 N s 166 -0.542436 16 N s
11 -0.318441 2 C pz 97 0.287404 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162886D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302197 1 H s 49 1.302278 5 H s
39 1.068505 4 C px 26 1.041282 3 C pz
211 -0.992332 19 N s 11 -0.900721 2 C pz
73 0.761514 7 C pz 86 0.700893 8 C px
24 -0.643093 3 C px 100 0.623181 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288914D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308174 10 H s 102 1.172033 9 C py
113 -0.886676 11 H s 115 -0.887216 12 H s
70 0.744527 7 C s 98 0.414193 9 C py
72 -0.374503 7 C py 23 0.356514 3 C s
8 -0.281504 2 C s 38 -0.281007 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351619D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206134 1 H s 49 -1.206027 5 H s
8 -1.102817 2 C s 38 1.102891 4 C s
55 -0.772101 6 C s 85 0.771985 8 C s
121 -0.771072 13 N s 166 0.771311 16 N s
39 -0.580580 4 C px 9 -0.432541 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518660D-01
MO Center= 5.6D-01, 4.8D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.885657 7 C s 23 1.496189 3 C s
103 -0.956312 9 C pz 100 -0.870641 9 C s
55 -0.782661 6 C s 85 -0.782784 8 C s
41 -0.612654 4 C pz 111 -0.597953 10 H s
101 0.574481 9 C px 9 0.560317 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804486D-01
MO Center= 3.2D-01, 1.8D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837701 13 N s 166 -0.837705 16 N s
122 0.720307 13 N px 136 -0.683402 14 O s
181 0.683096 17 O s 24 0.658374 3 C px
8 -0.539722 2 C s 38 0.540277 4 C s
169 0.538262 16 N pz 167 0.521801 16 N px
Vector 75 Occ=0.000000D+00 E= 1.835406D-01
MO Center= -1.5D+00, 6.8D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.164451 19 N s 214 0.982888 19 N pz
70 0.908407 7 C s 226 -0.849717 20 O s
241 -0.850032 21 O s 26 0.774563 3 C pz
242 -0.612899 21 O px 212 -0.607054 19 N px
227 0.532572 20 O px 9 -0.499682 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928643D-01
MO Center= 8.0D-01, -2.4D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.110144 9 C s 122 0.734168 13 N px
8 0.727921 2 C s 38 0.728183 4 C s
121 0.706412 13 N s 166 0.706329 16 N s
58 -0.656511 6 C pz 169 -0.654865 16 N pz
151 -0.616870 15 O s 196 -0.616976 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026073D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.154053 2 C pz 58 -1.119920 6 C pz
55 -1.103401 6 C s 85 1.102716 8 C s
86 -1.070081 8 C px 39 0.937771 4 C px
41 -0.700523 4 C pz 8 -0.692773 2 C s
38 0.692287 4 C s 2 -0.678905 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107272D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.847689 7 C pz 100 1.699216 9 C s
23 1.598932 3 C s 103 1.262772 9 C pz
71 -1.140615 7 C px 55 -1.008370 6 C s
85 -1.009814 8 C s 86 0.949793 8 C px
58 -0.911320 6 C pz 9 0.900806 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400560D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.169797 6 C s 85 -2.169186 8 C s
71 1.229680 7 C px 41 0.848836 4 C pz
24 0.797830 3 C px 73 0.760326 7 C pz
9 0.650205 2 C px 101 -0.636396 9 C px
11 -0.597073 2 C pz 113 -0.557657 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518528D-01
MO Center= -6.5D-04, 5.3D-03, 4.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.891957 3 C s 55 -1.069747 6 C s
85 -1.070549 8 C s 41 -0.993506 4 C pz
9 0.842798 2 C px 70 -0.743481 7 C s
88 -0.698141 8 C pz 56 0.680920 6 C px
167 0.609093 16 N px 136 0.592934 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634653D-01
MO Center= -6.8D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.831479 13 N pz 212 -0.813776 19 N px
167 0.705052 16 N px 136 -0.680334 14 O s
181 0.680940 17 O s 151 0.641874 15 O s
196 -0.642402 18 O s 226 0.636143 20 O s
241 -0.636757 21 O s 168 -0.574777 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553990D-01
MO Center= 3.0D-01, 5.9D-02, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.553752 2 C s 38 3.569725 4 C s
23 -2.964533 3 C s 55 -2.875358 6 C s
85 -2.872042 8 C s 39 2.686078 4 C px
86 2.647090 8 C px 73 2.579418 7 C pz
58 -2.544639 6 C pz 26 2.512195 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556540D-01
MO Center= -1.4D-01, 8.4D-02, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403701 4 C pz 9 3.148009 2 C px
24 3.136937 3 C px 88 -2.923793 8 C pz
71 -2.784873 7 C px 56 -2.690759 6 C px
26 1.901884 3 C pz 73 -1.763511 7 C pz
11 -1.310422 2 C pz 58 1.165297 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.665436D-01
MO Center= 3.2D-01, -4.1D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.439828 7 C s 56 -2.212440 6 C px
73 1.928664 7 C pz 88 1.821399 8 C pz
23 -1.496545 3 C s 86 1.336711 8 C px
71 -1.197243 7 C px 169 -0.934567 16 N pz
9 -0.912570 2 C px 124 -0.892230 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718012D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.495501 2 C s 38 -2.494990 4 C s
88 -1.426768 8 C pz 24 -1.351376 3 C px
58 1.350740 6 C pz 71 -1.327083 7 C px
212 1.055842 19 N px 56 -0.914671 6 C px
26 -0.836073 3 C pz 39 -0.833034 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150053D-01
MO Center= 9.2D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411137 7 C py 6 0.408808 2 C py
36 0.408712 4 C py 53 0.392440 6 C py
83 0.392939 8 C py 21 0.359671 3 C py
70 0.345318 7 C s 40 -0.306227 4 C py
87 -0.305905 8 C py 10 -0.300997 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258788D-01
MO Center= 3.6D-02, 2.1D-01, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.028824 7 C s 73 0.566518 7 C pz
55 0.531740 6 C s 85 0.531667 8 C s
122 0.523351 13 N px 86 0.502381 8 C px
23 0.499664 3 C s 169 -0.495225 16 N pz
51 -0.490131 6 C s 81 -0.490101 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331417D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289235 8 C px 55 1.227304 6 C s
58 -1.232263 6 C pz 85 -1.226686 8 C s
122 -1.065427 13 N px 169 -0.902760 16 N pz
167 -0.582760 16 N px 101 -0.441109 9 C px
56 -0.429675 6 C px 71 0.407942 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365005D-01
MO Center= -8.0D-01, -7.9D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784799 3 C pz 214 1.256304 19 N pz
24 -1.104626 3 C px 23 0.894495 3 C s
8 0.855983 2 C s 38 0.855828 4 C s
212 -0.776506 19 N px 55 -0.672057 6 C s
85 -0.672940 8 C s 39 0.624258 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602073D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849196 9 C py 98 -0.419222 9 C py
21 0.388060 3 C py 68 -0.348941 7 C py
10 -0.317011 2 C py 110 0.311694 10 H s
36 0.304421 4 C py 40 -0.304687 4 C py
6 0.301490 2 C py 25 -0.289966 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738775D-01
MO Center= 3.6D-01, -6.7D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.105851 2 C s 38 1.106039 4 C s
11 -0.988081 2 C pz 55 -0.962738 6 C s
85 -0.962738 8 C s 39 0.840850 4 C px
70 0.817461 7 C s 86 0.811451 8 C px
26 0.764146 3 C pz 58 -0.694126 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856173D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589350 2 C py 40 -0.589841 4 C py
6 -0.530704 2 C py 36 0.528249 4 C py
53 0.377460 6 C py 83 -0.375167 8 C py
168 -0.351481 16 N py 123 0.338173 13 N py
88 -0.327843 8 C pz 58 0.298693 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.065932D-01
MO Center= 1.7D-01, -1.1D-02, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.505502 6 C px 88 1.321548 8 C pz
9 -1.011629 2 C px 41 -0.944202 4 C pz
71 0.919969 7 C px 101 -0.831297 9 C px
24 -0.754543 3 C px 86 0.747012 8 C px
8 0.672053 2 C s 38 -0.671462 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312175D-01
MO Center= -7.5D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.005222 3 C s 55 0.766025 6 C s
85 0.766900 8 C s 70 -0.715715 7 C s
8 -0.536215 2 C s 38 -0.536806 4 C s
82 -0.499511 8 C px 54 0.456135 6 C pz
22 -0.443823 3 C pz 102 -0.359879 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358116D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.472794 7 C px 88 1.177102 8 C pz
56 1.093772 6 C px 24 -0.913548 3 C px
73 0.911266 7 C pz 101 -0.748463 9 C px
9 -0.590780 2 C px 41 -0.575535 4 C pz
26 -0.565151 3 C pz 103 -0.463345 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.385638D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721322 9 C py 25 0.536851 3 C py
57 -0.485461 6 C py 87 -0.480993 8 C py
21 -0.477530 3 C py 23 0.420037 3 C s
213 0.411331 19 N py 209 -0.394084 19 N py
83 0.356712 8 C py 70 -0.352116 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564404D-01
MO Center= 7.3D-02, -8.0D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675897 2 C py 40 -0.664627 4 C py
55 -0.641908 6 C s 85 0.641843 8 C s
87 -0.632856 8 C py 57 0.620256 6 C py
71 -0.417061 7 C px 36 0.401560 4 C py
53 -0.395043 6 C py 6 -0.391056 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717460D-01
MO Center= 2.0D-01, 5.3D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926482 3 C py 168 -0.918756 16 N py
123 -0.884336 13 N py 10 -0.728136 2 C py
40 -0.718826 4 C py 124 -0.669528 13 N pz
70 0.647386 7 C s 72 0.600761 7 C py
167 0.578201 16 N px 151 -0.549119 15 O s
Vector 99 Occ=0.000000D+00 E= 6.062672D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.604569 7 C px 56 1.672208 6 C px
101 -1.676423 9 C px 73 1.609808 7 C pz
88 1.567612 8 C pz 55 1.190710 6 C s
85 -1.196508 8 C s 103 -1.035384 9 C pz
9 -0.902583 2 C px 24 -0.891991 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085231D-01
MO Center= 1.5D-01, 4.1D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.609941 3 C s 41 -1.235246 4 C pz
70 -1.222243 7 C s 9 1.151303 2 C px
56 1.064765 6 C px 169 0.935248 16 N pz
122 -0.928758 13 N px 88 -0.897849 8 C pz
55 -0.697095 6 C s 214 0.700483 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.276610D-01
MO Center= 5.1D-01, 6.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001451 13 N px 24 0.938740 3 C px
71 0.849871 7 C px 58 -0.825541 6 C pz
167 -0.816190 16 N px 9 0.767234 2 C px
86 -0.732959 8 C px 169 -0.698859 16 N pz
41 0.655240 4 C pz 55 0.629872 6 C s
Vector 102 Occ=0.000000D+00 E= 6.303398D-01
MO Center= -1.1D-01, 1.1D-01, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.328305 7 C s 88 0.983356 8 C pz
56 -0.955967 6 C px 102 0.807615 9 C py
55 0.743474 6 C s 85 0.742740 8 C s
168 -0.727841 16 N py 123 -0.709817 13 N py
8 -0.705429 2 C s 38 -0.705408 4 C s
Vector 103 Occ=0.000000D+00 E= 6.336304D-01
MO Center= -5.8D-01, -5.6D-02, 9.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.811150 19 N pz 211 0.793353 19 N s
103 -0.691245 9 C pz 73 -0.624149 7 C pz
11 -0.604929 2 C pz 39 0.567884 4 C px
70 0.540600 7 C s 212 -0.508435 19 N px
101 0.438262 9 C px 26 0.425644 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.529071D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579842 7 C pz 103 1.245798 9 C pz
71 -0.982986 7 C px 101 -0.773076 9 C px
56 -0.760962 6 C px 88 0.755186 8 C pz
55 -0.704052 6 C s 85 -0.703727 8 C s
211 0.539080 19 N s 66 0.524695 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862608D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.808248 2 C s 24 -1.800175 3 C px
38 -1.806856 4 C s 212 1.669243 19 N px
39 -1.337567 4 C px 58 1.328974 6 C pz
124 1.269267 13 N pz 26 -1.112910 3 C pz
88 -1.098524 8 C pz 168 -1.066329 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915284D-01
MO Center= -2.1D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705517 7 C s 88 2.514455 8 C pz
56 -2.432341 6 C px 124 -1.650556 13 N pz
8 -1.603615 2 C s 38 -1.603948 4 C s
211 1.413935 19 N s 167 1.334860 16 N px
11 1.300600 2 C pz 41 1.247298 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997255D-01
MO Center= -4.4D-01, 5.3D-02, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.079973 3 C px 212 -1.664234 19 N px
26 1.287534 3 C pz 9 1.113923 2 C px
214 -1.029577 19 N pz 41 0.958912 4 C pz
8 -0.939654 2 C s 38 0.941125 4 C s
168 -0.939213 16 N py 123 0.924321 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045092D-01
MO Center= -2.2D-01, -5.5D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.379462 3 C py 72 -1.293240 7 C py
23 -1.204040 3 C s 40 -0.903602 4 C py
57 0.905454 6 C py 10 -0.873831 2 C py
87 0.862369 8 C py 70 0.746132 7 C s
41 0.722861 4 C pz 102 0.694875 9 C py
Vector 109 Occ=0.000000D+00 E= 7.140933D-01
MO Center= -4.2D-02, -1.1D-01, 6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.884896 7 C py 87 0.862292 8 C py
57 0.839935 6 C py 102 0.772484 9 C py
213 0.721900 19 N py 55 0.641008 6 C s
85 0.640431 8 C s 111 0.613411 10 H s
25 -0.598375 3 C py 11 0.538058 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183619D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.669939 8 C pz 24 1.570510 3 C px
56 -1.481634 6 C px 41 1.150113 4 C pz
11 -1.007793 2 C pz 26 0.980271 3 C pz
124 0.971446 13 N pz 85 -0.907234 8 C s
55 0.893877 6 C s 58 0.809278 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191498D-01
MO Center= -7.3D-01, 4.4D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.607143 3 C s 39 -2.729611 4 C px
11 2.109856 2 C pz 86 -1.999089 8 C px
70 -1.871778 7 C s 9 1.855587 2 C px
73 -1.849393 7 C pz 55 1.663139 6 C s
85 1.656007 8 C s 58 1.578097 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336174D-01
MO Center= 4.7D-01, -5.7D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.213141 6 C s 85 -2.213345 8 C s
71 1.767823 7 C px 8 -1.576582 2 C s
38 1.576584 4 C s 88 1.391058 8 C pz
24 1.133019 3 C px 73 1.094276 7 C pz
124 -1.097314 13 N pz 56 1.043162 6 C px
Vector 113 Occ=0.000000D+00 E= 7.577567D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.530949 6 C s 85 1.524969 8 C s
11 1.253447 2 C pz 39 -1.092071 4 C px
26 -1.068098 3 C pz 211 0.914728 19 N s
70 -0.884725 7 C s 102 -0.832829 9 C py
124 0.816157 13 N pz 111 -0.774946 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600004D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.718870 2 C px 55 1.699876 6 C s
85 -1.705114 8 C s 212 1.307075 19 N px
41 1.284219 4 C pz 121 1.273154 13 N s
166 -1.271552 16 N s 39 1.259050 4 C px
2 -1.154321 1 H s 49 1.156840 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863312D-01
MO Center= 6.5D-02, 1.4D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.240592 2 C pz 55 2.201457 6 C s
85 2.201784 8 C s 39 -2.153753 4 C px
26 -1.791827 3 C pz 211 1.425507 19 N s
2 -1.259431 1 H s 49 -1.259471 5 H s
86 -1.231188 8 C px 58 1.193419 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991651D-01
MO Center= 6.1D-01, -4.5D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.790365 3 C px 55 0.683974 6 C s
85 -0.682475 8 C s 121 -0.662950 13 N s
166 0.664395 16 N s 11 -0.576851 2 C pz
183 0.553282 17 O py 153 0.548653 15 O py
198 -0.547092 18 O py 138 -0.520988 14 O py
Vector 117 Occ=0.000000D+00 E= 8.116142D-01
MO Center= 3.2D-01, -9.6D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.767274 3 C s 39 -1.656882 4 C px
86 -1.636492 8 C px 73 -1.571556 7 C pz
11 1.308138 2 C pz 58 1.263747 6 C pz
56 1.208633 6 C px 70 -1.182166 7 C s
26 -1.153604 3 C pz 9 1.068451 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236848D-01
MO Center= 8.2D-02, 2.8D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.912376 3 C s 70 -1.841183 7 C s
56 1.242410 6 C px 88 -1.221370 8 C pz
9 1.023978 2 C px 41 -0.946386 4 C pz
111 0.884277 10 H s 73 -0.696083 7 C pz
211 0.603572 19 N s 242 -0.557004 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436205D-01
MO Center= 6.0D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.141608 3 C px 55 1.921235 6 C s
85 -1.921178 8 C s 41 1.748576 4 C pz
9 1.651101 2 C px 26 1.325042 3 C pz
8 -1.299313 2 C s 38 1.298306 4 C s
124 -1.014414 13 N pz 167 -0.942984 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573858D-01
MO Center= 2.0D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.655119 7 C s 100 -1.556755 9 C s
23 -1.214760 3 C s 88 0.930452 8 C pz
8 -0.852299 2 C s 38 -0.852685 4 C s
58 0.821419 6 C pz 56 -0.642901 6 C px
41 0.639321 4 C pz 66 -0.621972 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641533D-01
MO Center= -1.3D+00, 6.5D-02, 2.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709683 20 O py 243 -0.708744 21 O py
224 -0.580688 20 O py 239 0.580141 21 O py
55 0.331696 6 C s 85 -0.332817 8 C s
123 0.331103 13 N py 168 -0.325055 16 N py
88 -0.311995 8 C pz 56 -0.284842 6 C px
Vector 122 Occ=0.000000D+00 E= 8.775705D-01
MO Center= 2.7D-01, 6.2D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.365057 2 C s 38 -1.350950 4 C s
56 -0.848606 6 C px 88 -0.800199 8 C pz
71 -0.657949 7 C px 34 0.640925 4 C s
4 -0.637097 2 C s 121 -0.538670 13 N s
166 0.538843 16 N s 11 -0.521710 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.785889D-01
MO Center= 5.3D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.195158 7 C s 100 -1.103231 9 C s
124 -1.090422 13 N pz 23 1.064304 3 C s
136 0.914803 14 O s 168 -0.918583 16 N py
181 0.907334 17 O s 167 0.900713 16 N px
123 -0.876725 13 N py 88 0.843854 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.912716D-01
MO Center= 2.2D-01, -1.1D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.216761 8 C pz 56 1.773342 6 C px
71 1.692493 7 C px 58 -1.355499 6 C pz
8 -1.197324 2 C s 38 1.195990 4 C s
11 1.091216 2 C pz 73 1.045735 7 C pz
124 -0.995842 13 N pz 168 0.988863 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920104D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.219310 3 C s 100 1.130670 9 C s
9 0.927524 2 C px 70 0.868340 7 C s
41 -0.829468 4 C pz 113 -0.813203 11 H s
115 -0.814275 12 H s 136 0.628127 14 O s
181 0.625701 17 O s 103 -0.612355 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118561D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.640115 19 N s 23 1.360793 3 C s
85 -0.926404 8 C s 41 -0.918541 4 C pz
55 -0.918257 6 C s 226 -0.817033 20 O s
241 -0.820189 21 O s 9 0.752646 2 C px
73 0.688512 7 C pz 227 0.597054 20 O px
Vector 127 Occ=0.000000D+00 E= 9.124920D-01
MO Center= -1.4D-01, 1.2D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.017684 7 C px 88 2.736145 8 C pz
56 2.132225 6 C px 58 -1.859914 6 C pz
73 1.863917 7 C pz 11 1.594373 2 C pz
41 -1.575113 4 C pz 24 -1.165105 3 C px
55 1.131752 6 C s 85 -1.125654 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220362D-01
MO Center= -1.6D+00, -7.8D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.150696 19 N py 243 -0.936587 21 O py
228 -0.919884 20 O py 55 0.728427 6 C s
85 0.728302 8 C s 11 0.619928 2 C pz
239 0.533132 21 O py 224 0.527804 20 O py
25 -0.493664 3 C py 39 -0.487862 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599979D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.376875 9 C s 11 -1.001895 2 C pz
39 0.936032 4 C px 214 0.793785 19 N pz
124 0.749292 13 N pz 55 -0.722338 6 C s
85 -0.721433 8 C s 121 -0.697003 13 N s
151 0.697557 15 O s 166 -0.696947 16 N s
Vector 130 Occ=0.000000D+00 E= 9.816840D-01
MO Center= -4.8D-01, 1.7D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.917810 7 C s 86 1.627641 8 C px
39 1.592581 4 C px 26 1.450690 3 C pz
73 1.428803 7 C pz 11 -1.314628 2 C pz
58 -1.256600 6 C pz 100 -1.242109 9 C s
55 -1.218239 6 C s 85 -1.218847 8 C s
Vector 131 Occ=0.000000D+00 E= 9.910257D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.103109 9 C s 122 0.975245 13 N px
169 -0.788582 16 N pz 226 0.782082 20 O s
241 0.782299 21 O s 11 0.766425 2 C pz
96 -0.763324 9 C s 214 -0.755215 19 N pz
39 -0.683361 4 C px 113 -0.651490 11 H s
Vector 132 Occ=0.000000D+00 E= 9.939123D-01
MO Center= 4.7D-01, -1.2D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.775146 6 C s 85 -2.773552 8 C s
71 2.002832 7 C px 73 1.238056 7 C pz
88 0.818092 8 C pz 58 -0.716074 6 C pz
51 -0.595703 6 C s 81 0.596496 8 C s
56 0.554528 6 C px 9 0.542321 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002616D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508217 2 C pz 8 1.487140 2 C s
38 -1.486430 4 C s 55 -1.366058 6 C s
85 1.365262 8 C s 39 1.223971 4 C px
2 -1.183164 1 H s 49 1.183311 5 H s
24 -1.155983 3 C px 41 -0.928556 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022234D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.456919 8 C pz 56 2.041047 6 C px
71 1.603266 7 C px 58 -1.397656 6 C pz
121 1.395896 13 N s 166 -1.393634 16 N s
8 -1.153219 2 C s 38 1.155909 4 C s
151 -1.059628 15 O s 196 1.059686 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027095D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.465376 3 C s 39 -1.100950 4 C px
58 1.084725 6 C pz 9 0.990620 2 C px
100 -0.980314 9 C s 86 -0.943945 8 C px
8 -0.793129 2 C s 38 -0.790117 4 C s
70 0.773703 7 C s 11 0.732803 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038129D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.622094 9 C s 73 2.263876 7 C pz
56 -1.808341 6 C px 23 -1.783859 3 C s
71 -1.437717 7 C px 86 1.402946 8 C px
88 1.346957 8 C pz 70 1.237445 7 C s
169 -0.930650 16 N pz 102 0.832287 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046165D+00
MO Center= 8.9D-02, 5.7D-02, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.519284 7 C px 88 2.530141 8 C pz
56 2.105565 6 C px 8 -1.892871 2 C s
38 1.892437 4 C s 73 1.565099 7 C pz
58 -1.416828 6 C pz 169 1.076632 16 N pz
122 1.018904 13 N px 41 -0.844724 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065106D+00
MO Center= 3.9D-01, -1.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.453787 2 C s 38 -1.459052 4 C s
121 1.360458 13 N s 166 -1.358567 16 N s
167 1.091504 16 N px 55 1.012928 6 C s
85 -1.012625 8 C s 136 -1.003853 14 O s
181 1.004319 17 O s 71 0.944875 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086703D+00
MO Center= 5.0D-01, -8.8D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.233267 7 C s 8 -3.319763 2 C s
38 -3.323100 4 C s 88 2.921306 8 C pz
56 -2.385957 6 C px 58 1.767004 6 C pz
23 1.644157 3 C s 73 -1.232376 7 C pz
100 -1.229802 9 C s 151 -1.200557 15 O s
Vector 140 Occ=0.000000D+00 E= 1.089712D+00
MO Center= -7.1D-02, -6.5D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.115566 13 N s 166 -1.111221 16 N s
58 -0.870103 6 C pz 86 -0.872343 8 C px
8 -0.728264 2 C s 38 0.710833 4 C s
151 -0.674784 15 O s 196 0.668218 18 O s
41 0.622737 4 C pz 136 -0.605067 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102132D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.275809 8 C px 121 -2.217307 13 N s
166 -2.217093 16 N s 122 1.887896 13 N px
58 -1.738224 6 C pz 56 -1.604599 6 C px
169 -1.610317 16 N pz 214 1.424277 19 N pz
55 1.256244 6 C s 85 1.256559 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159657D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.338859 8 C pz 56 5.086172 6 C px
41 -4.833962 4 C pz 24 -4.347094 3 C px
9 -4.096477 2 C px 71 3.731682 7 C px
26 -2.685060 3 C pz 11 2.593001 2 C pz
73 2.315044 7 C pz 58 -1.780052 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163933D+00
MO Center= -2.6D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.767848 3 C s 85 -2.124697 8 C s
55 -2.112646 6 C s 121 1.700587 13 N s
166 1.687459 16 N s 214 1.673137 19 N pz
9 1.530293 2 C px 73 1.349283 7 C pz
41 -1.331936 4 C pz 211 -1.338419 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181343D+00
MO Center= 3.4D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.988595 7 C px 88 2.854429 8 C pz
55 2.814034 6 C s 85 -2.815913 8 C s
58 -2.710129 6 C pz 121 2.611489 13 N s
166 -2.610646 16 N s 73 1.848854 7 C pz
56 1.838238 6 C px 9 -1.731010 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184186D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.292189 3 C s 55 -0.918264 6 C s
85 -0.906333 8 C s 70 0.796009 7 C s
211 -0.779372 19 N s 219 -0.737820 19 N dyz
73 0.679393 7 C pz 214 0.671860 19 N pz
31 0.631501 3 C dyz 9 0.622587 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217617D+00
MO Center= 1.9D-01, 6.2D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.364609 13 N s 166 -2.364716 16 N s
23 2.207785 3 C s 70 1.904350 7 C s
136 1.879358 14 O s 181 1.879784 17 O s
8 -1.843675 2 C s 38 -1.846973 4 C s
73 1.677619 7 C pz 151 1.548653 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248192D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.730630 3 C px 8 4.336202 2 C s
38 -4.336009 4 C s 26 -2.925213 3 C pz
41 -1.801586 4 C pz 9 -1.772585 2 C px
212 1.573227 19 N px 55 1.002749 6 C s
85 -1.003739 8 C s 214 0.974224 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276549D+00
MO Center= -3.6D-02, 7.7D-03, 5.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.467001 6 C s 85 2.468021 8 C s
39 2.266789 4 C px 56 -2.027135 6 C px
86 -1.987666 8 C px 121 1.966278 13 N s
166 -1.966780 16 N s 11 1.819775 2 C pz
9 1.455513 2 C px 8 -1.359476 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287621D+00
MO Center= -1.1D+00, 4.6D-03, 1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.198017 8 C px 8 1.119789 2 C s
38 -1.119790 4 C s 121 -0.983428 13 N s
166 0.982959 16 N s 58 0.930708 6 C pz
39 -0.892949 4 C px 56 0.832752 6 C px
55 0.782161 6 C s 85 -0.783086 8 C s
Vector 150 Occ=0.000000D+00 E= 1.298061D+00
MO Center= 1.4D-01, 7.5D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.145173 9 C s 211 -2.574527 19 N s
23 2.257317 3 C s 26 1.981288 3 C pz
73 1.959805 7 C pz 151 1.257573 15 O s
196 1.257636 18 O s 24 -1.220358 3 C px
71 -1.216326 7 C px 214 1.217842 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320395D+00
MO Center= 2.9D-01, 2.7D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.522281 19 N s 26 -1.912358 3 C pz
39 -1.230907 4 C px 24 1.179267 3 C px
11 1.034265 2 C pz 9 0.692332 2 C px
88 -0.656775 8 C pz 56 0.623716 6 C px
226 -0.619586 20 O s 241 -0.619537 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332601D+00
MO Center= 2.5D-01, 7.5D-02, -4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.987438 2 C s 38 -2.988949 4 C s
24 -1.804439 3 C px 56 -1.525894 6 C px
88 -1.425236 8 C pz 166 -1.298151 16 N s
55 1.287295 6 C s 121 1.292104 13 N s
85 -1.280824 8 C s 26 -1.119356 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335764D+00
MO Center= 6.6D-01, -6.7D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.552674 7 C s 55 -1.580322 6 C s
85 -1.583390 8 C s 121 1.528854 13 N s
166 1.522187 16 N s 136 -1.446590 14 O s
181 -1.447862 17 O s 88 1.153922 8 C pz
100 0.999346 9 C s 58 0.905992 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341675D+00
MO Center= -6.6D-01, 6.1D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.970040 2 C s 38 -0.970462 4 C s
58 0.740919 6 C pz 86 0.627885 8 C px
43 0.588495 4 C dxy 28 -0.572394 3 C dxy
13 0.556920 2 C dxy 24 -0.428057 3 C px
216 0.410752 19 N dxy 75 0.391490 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382416D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.334916 7 C s 26 -4.100635 3 C pz
211 3.659560 19 N s 56 -2.997106 6 C px
24 2.539128 3 C px 73 2.525276 7 C pz
88 2.296803 8 C pz 8 -2.162613 2 C s
38 -2.156864 4 C s 86 2.145945 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393707D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.851700 2 C s 38 -3.854166 4 C s
24 -3.043906 3 C px 136 1.931718 14 O s
181 -1.932570 17 O s 9 -1.878735 2 C px
26 -1.887381 3 C pz 121 -1.845959 13 N s
166 1.843221 16 N s 58 1.622998 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433228D+00
MO Center= 4.5D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.775074 8 C px 58 3.264164 6 C pz
151 -2.451047 15 O s 196 2.451787 18 O s
8 2.248787 2 C s 38 -2.248202 4 C s
122 2.038212 13 N px 56 1.936471 6 C px
169 1.868368 16 N pz 39 -1.831385 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456697D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.258650 3 C s 211 -3.230111 19 N s
226 2.839153 20 O s 241 2.838356 21 O s
100 -2.555365 9 C s 9 1.782399 2 C px
41 -1.691913 4 C pz 73 -1.641348 7 C pz
8 -1.563677 2 C s 38 -1.562024 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493430D+00
MO Center= 2.9D-01, 1.1D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323034 8 C pz 124 -2.914020 13 N pz
136 2.823053 14 O s 181 -2.822947 17 O s
58 -2.596512 6 C pz 8 -2.532902 2 C s
38 2.532735 4 C s 167 -2.515990 16 N px
56 2.405100 6 C px 151 -2.366176 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503432D+00
MO Center= 5.8D-01, 6.7D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.246157 9 C s 73 3.114567 7 C pz
70 -2.875993 7 C s 136 -2.732943 14 O s
181 -2.731764 17 O s 58 -2.523561 6 C pz
86 1.947168 8 C px 71 -1.935520 7 C px
167 -1.826896 16 N px 88 -1.736576 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541233D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.838111 7 C s 56 -3.474299 6 C px
88 2.964977 8 C pz 73 2.361780 7 C pz
151 -2.327983 15 O s 196 -2.327557 18 O s
55 -2.135510 6 C s 85 -2.134987 8 C s
124 -2.026007 13 N pz 86 1.823794 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565188D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.680387 3 C s 100 1.896845 9 C s
211 -1.870764 19 N s 8 -1.530838 2 C s
38 -1.529857 4 C s 226 1.263935 20 O s
241 1.263042 21 O s 70 -1.175545 7 C s
73 1.089908 7 C pz 26 -0.871196 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595850D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.991761 3 C px 212 -5.163466 19 N px
8 -5.028094 2 C s 38 5.021957 4 C s
226 4.696384 20 O s 241 -4.697844 21 O s
26 3.705549 3 C pz 214 -3.193465 19 N pz
9 2.278120 2 C px 41 2.175338 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603521D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.897589 4 C s 8 0.876293 2 C s
249 -0.804719 21 O dyz 231 0.691334 20 O dxy
25 -0.655037 3 C py 88 -0.590942 8 C pz
23 -0.582516 3 C s 136 -0.537435 14 O s
181 -0.540034 17 O s 31 -0.487662 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616869D+00
MO Center= 7.6D-02, 4.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.755055 2 C s 38 4.752885 4 C s
55 -4.222403 6 C s 85 -4.220719 8 C s
23 -3.737792 3 C s 58 -2.954790 6 C pz
11 -2.708349 2 C pz 39 2.699175 4 C px
86 2.406544 8 C px 26 2.002369 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619656D+00
MO Center= 6.9D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.056135 3 C px 38 0.935825 4 C s
8 -0.906563 2 C s 26 0.662135 3 C pz
212 -0.520893 19 N px 71 0.477886 7 C px
44 -0.363092 4 C dxz 156 -0.348812 15 O dxy
9 0.342494 2 C px 41 0.323859 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625926D+00
MO Center= 9.2D-02, 3.3D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.727632 19 N s 55 1.571645 6 C s
85 1.570661 8 C s 73 -1.426333 7 C pz
100 -1.357242 9 C s 70 -1.242417 7 C s
136 -1.105767 14 O s 181 -1.105627 17 O s
23 1.007763 3 C s 86 -0.943682 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649590D+00
MO Center= -3.8D-01, -2.1D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.206105 3 C px 8 -1.438653 2 C s
38 1.440776 4 C s 26 1.365265 3 C pz
41 1.070361 4 C pz 121 -0.813921 13 N s
166 0.812957 16 N s 11 -0.807500 2 C pz
212 -0.807780 19 N px 9 0.795560 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661252D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.829150 6 C px 88 1.661546 8 C pz
71 1.593823 7 C px 181 -1.120085 17 O s
136 1.084290 14 O s 169 1.078932 16 N pz
196 0.965385 18 O s 166 0.956207 16 N s
124 -0.914234 13 N pz 151 -0.918541 15 O s
Vector 170 Occ=0.000000D+00 E= 1.661725D+00
MO Center= 4.1D-01, -6.7D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.702250 7 C pz 100 4.159175 9 C s
71 -2.883497 7 C px 85 -2.885372 8 C s
55 -2.853981 6 C s 86 2.776182 8 C px
58 -2.222562 6 C pz 70 1.778606 7 C s
56 -1.632211 6 C px 38 1.383749 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687562D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.223911 6 C s 85 -4.223617 8 C s
8 3.922242 2 C s 38 3.921447 4 C s
70 3.613526 7 C s 23 -3.261329 3 C s
39 2.601932 4 C px 11 -2.438515 2 C pz
73 2.261866 7 C pz 26 2.198091 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705379D+00
MO Center= -1.8D+00, 6.5D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194594 21 O dyz 231 1.143122 20 O dxy
234 -0.377700 20 O dyz 56 0.321420 6 C px
88 0.320835 8 C pz 121 -0.199776 13 N s
166 0.199669 16 N s 8 -0.192637 2 C s
38 0.193307 4 C s 71 0.179769 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723283D+00
MO Center= 6.0D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.278628 3 C px 41 1.057391 4 C pz
9 0.881347 2 C px 212 -0.850695 19 N px
26 0.793905 3 C pz 226 0.788661 20 O s
241 -0.785241 21 O s 88 -0.745731 8 C pz
55 0.629362 6 C s 85 -0.620282 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725193D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.275455 7 C s 56 -1.937531 6 C px
88 1.616612 8 C pz 73 1.552363 7 C pz
211 1.513842 19 N s 55 -1.274352 6 C s
85 -1.277847 8 C s 86 1.089427 8 C px
71 -0.954694 7 C px 23 -0.796518 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738168D+00
MO Center= 3.3D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.470177 7 C px 212 1.189003 19 N px
226 -1.187395 20 O s 241 1.187268 21 O s
24 -1.067634 3 C px 58 -0.962090 6 C pz
151 -0.961486 15 O s 196 0.960578 18 O s
136 0.929982 14 O s 181 -0.929831 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770836D+00
MO Center= -5.1D-01, 1.0D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.853438 4 C s 8 2.783794 2 C s
24 -1.929682 3 C px 58 1.439922 6 C pz
86 1.410296 8 C px 26 -1.235621 3 C pz
55 1.080033 6 C s 39 -1.053267 4 C px
85 -1.039351 8 C s 9 -0.966347 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771596D+00
MO Center= 6.5D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.762515 3 C s 100 2.662876 9 C s
70 -2.360798 7 C s 8 -2.300722 2 C s
38 -2.210241 4 C s 26 -1.937634 3 C pz
39 -1.821822 4 C px 11 1.525428 2 C pz
85 1.352465 8 C s 55 1.320828 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801863D+00
MO Center= 4.5D-02, 1.9D-02, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.516765 2 C s 38 7.522757 4 C s
55 -7.281844 6 C s 85 -7.292206 8 C s
23 -6.676512 3 C s 26 5.408134 3 C pz
39 5.217624 4 C px 73 5.165037 7 C pz
11 -4.767137 2 C pz 70 4.223230 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804305D+00
MO Center= 1.9D-01, 4.2D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.579425 7 C px 58 -1.098778 6 C pz
55 1.090283 6 C s 121 1.047798 13 N s
166 -1.041947 16 N s 85 -1.013521 8 C s
86 -0.950379 8 C px 73 0.937947 7 C pz
8 -0.683782 2 C s 88 0.628367 8 C pz
Vector 180 Occ=0.000000D+00 E= 1.809632D+00
MO Center= -8.4D-01, -2.4D-02, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.458649 2 C s 38 3.462214 4 C s
23 -3.209558 3 C s 55 -3.178140 6 C s
85 -3.181386 8 C s 70 2.708518 7 C s
39 2.305384 4 C px 86 2.243052 8 C px
73 2.229791 7 C pz 58 -2.105559 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835064D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.465962 6 C pz 71 -3.418728 7 C px
88 -3.194924 8 C pz 86 2.277024 8 C px
121 -2.282551 13 N s 166 2.281587 16 N s
73 -2.116817 7 C pz 8 2.023420 2 C s
38 -2.027292 4 C s 56 -1.841658 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839584D+00
MO Center= -1.2D+00, 5.8D-02, 1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.039414 19 N s 23 2.931583 3 C s
55 2.578015 6 C s 85 2.576793 8 C s
73 -2.512058 7 C pz 70 -2.211125 7 C s
8 -2.138384 2 C s 38 -2.136129 4 C s
86 -2.134205 8 C px 58 1.940708 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842954D+00
MO Center= -1.0D-01, 1.5D-02, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.943872 7 C s 8 2.658919 2 C s
38 2.657652 4 C s 23 -2.579000 3 C s
55 -2.545656 6 C s 85 -2.544994 8 C s
86 1.916795 8 C px 39 1.889884 4 C px
73 1.848112 7 C pz 58 -1.739660 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853350D+00
MO Center= 4.6D-01, 4.3D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.030500 7 C pz 70 2.709109 7 C s
86 2.693041 8 C px 121 -2.609266 13 N s
166 -2.607920 16 N s 100 2.102973 9 C s
56 -2.030197 6 C px 58 -2.008879 6 C pz
71 -1.868384 7 C px 55 -1.663263 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856483D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.215445 6 C px 121 -2.091053 13 N s
166 2.094367 16 N s 88 1.874658 8 C pz
71 1.725665 7 C px 86 1.189608 8 C px
9 -1.090939 2 C px 73 1.064122 7 C pz
41 -0.920843 4 C pz 24 -0.841453 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899701D+00
MO Center= -1.5D-01, 3.8D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.447450 6 C px 88 1.346258 8 C pz
71 1.154018 7 C px 9 -0.967889 2 C px
41 -0.797295 4 C pz 73 0.713183 7 C pz
169 0.702007 16 N pz 122 0.620385 13 N px
39 -0.559641 4 C px 86 0.561610 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905184D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.724159 7 C s 211 1.242343 19 N s
56 -1.194519 6 C px 26 -1.066434 3 C pz
88 1.031167 8 C pz 8 -0.805952 2 C s
38 -0.806104 4 C s 41 0.690658 4 C pz
24 0.666707 3 C px 122 0.633526 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947494D+00
MO Center= 2.3D-01, 1.4D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.680986 7 C s 73 3.665417 7 C pz
56 -3.310809 6 C px 86 3.110890 8 C px
100 2.495514 9 C s 71 -2.276439 7 C px
169 -2.183374 16 N pz 88 2.166003 8 C pz
23 -2.053215 3 C s 58 -1.806501 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960607D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.242543 16 N px 8 2.123724 2 C s
38 -2.125918 4 C s 124 1.972802 13 N pz
136 -1.978312 14 O s 181 1.979817 17 O s
58 1.716450 6 C pz 86 1.442250 8 C px
122 1.227665 13 N px 24 -1.211787 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969345D+00
MO Center= -5.8D-01, 5.4D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.411147 7 C s 23 -1.953172 3 C s
214 -1.631458 19 N pz 88 1.495826 8 C pz
167 1.261405 16 N px 56 -1.162891 6 C px
124 -1.075255 13 N pz 136 1.032814 14 O s
181 1.029079 17 O s 8 -1.004930 2 C s
Vector 191 Occ=0.000000D+00 E= 1.984949D+00
MO Center= 4.2D-02, 2.8D-02, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.870804 15 O s 196 -1.871530 18 O s
169 -1.861310 16 N pz 212 -1.853242 19 N px
226 1.525648 20 O s 241 -1.526334 21 O s
122 -1.370114 13 N px 124 1.317083 13 N pz
55 1.235305 6 C s 85 -1.236296 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995457D+00
MO Center= 3.4D-01, -6.9D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.742437 13 N pz 136 -2.395834 14 O s
167 -2.407557 16 N px 181 -2.394492 17 O s
23 -2.157358 3 C s 70 -2.044399 7 C s
151 1.894203 15 O s 196 1.892210 18 O s
168 1.694601 16 N py 8 1.615286 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024302D+00
MO Center= 2.2D-01, 1.4D-02, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.843598 19 N px 90 0.809802 8 C dxy
55 0.780963 6 C s 63 0.780766 6 C dyz
85 -0.780197 8 C s 226 -0.679111 20 O s
241 0.679578 21 O s 8 0.671506 2 C s
38 -0.671220 4 C s 16 -0.574906 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033684D+00
MO Center= -8.6D-01, 4.2D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.698009 19 N px 24 4.591266 3 C px
8 -3.661188 2 C s 38 3.660471 4 C s
226 3.610157 20 O s 241 -3.611016 21 O s
214 -2.905711 19 N pz 26 2.840741 3 C pz
9 2.225374 2 C px 41 1.932240 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050547D+00
MO Center= -1.4D-02, -1.4D-02, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.603556 2 C s 38 2.607513 4 C s
58 -2.491711 6 C pz 55 -2.396319 6 C s
85 -2.395021 8 C s 73 2.177416 7 C pz
86 2.151798 8 C px 100 2.100854 9 C s
23 -1.949239 3 C s 71 -1.340678 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064996D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876656 3 C dyz 246 0.701331 21 O dxy
26 0.640259 3 C pz 234 -0.606242 20 O dyz
13 -0.562419 2 C dxy 73 0.554564 7 C pz
214 0.556129 19 N pz 70 0.534150 7 C s
100 0.508513 9 C s 28 -0.505617 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084691D+00
MO Center= 2.4D-01, 8.3D-05, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.915148 2 C s 38 -2.914040 4 C s
212 2.225631 19 N px 24 -2.190481 3 C px
71 -1.773439 7 C px 56 -1.712072 6 C px
88 -1.692616 8 C pz 226 -1.577572 20 O s
241 1.578230 21 O s 214 1.376432 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107328D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.517839 7 C pz 70 3.383172 7 C s
100 2.492792 9 C s 55 -2.457862 6 C s
85 -2.456744 8 C s 86 2.403470 8 C px
71 -2.174819 7 C px 56 -2.040354 6 C px
121 -2.013529 13 N s 166 -2.013827 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124765D+00
MO Center= 2.4D-01, -1.0D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.638082 7 C s 100 -0.598431 9 C s
63 -0.527922 6 C dyz 16 -0.518141 2 C dyz
107 -0.509408 9 C dyy 43 0.502998 4 C dxy
90 0.500809 8 C dxy 110 0.482116 10 H s
246 0.480721 21 O dxy 85 -0.466594 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146515D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.725366 7 C px 88 2.152272 8 C pz
55 1.915164 6 C s 85 -1.915137 8 C s
56 1.729733 6 C px 8 -1.717079 2 C s
38 1.716263 4 C s 73 1.685860 7 C pz
58 -1.350976 6 C pz 28 0.844171 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172383D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.741825 7 C s 55 -2.051917 6 C s
85 -2.051909 8 C s 73 1.828156 7 C pz
56 -1.352807 6 C px 100 1.201281 9 C s
71 -1.134339 7 C px 88 1.065649 8 C pz
23 -1.055626 3 C s 86 0.912294 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232229D+00
MO Center= 8.3D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.918239 19 N s 70 0.859906 7 C s
108 -0.840374 9 C dyz 78 -0.642745 7 C dyz
26 0.629280 3 C pz 100 -0.597769 9 C s
105 0.447957 9 C dxy 110 0.440927 10 H s
169 -0.429535 16 N pz 75 0.412443 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234789D+00
MO Center= 2.1D-01, 4.1D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.391026 6 C px 121 -2.228185 13 N s
166 2.228572 16 N s 86 1.904333 8 C px
88 1.720520 8 C pz 71 1.592337 7 C px
55 0.997312 6 C s 85 -0.997859 8 C s
73 0.984399 7 C pz 58 0.936991 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279069D+00
MO Center= 7.0D-01, 5.3D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.632090 2 C s 38 -3.623190 4 C s
71 -3.607611 7 C px 88 -3.427538 8 C pz
58 2.793283 6 C pz 56 -2.432405 6 C px
73 -2.230231 7 C pz 55 -2.079242 6 C s
85 2.073316 8 C s 121 -1.722743 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301163D+00
MO Center= -5.2D-01, 2.5D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.469870 2 C s 38 5.474597 4 C s
211 -4.429634 19 N s 26 4.338104 3 C pz
55 -3.320422 6 C s 85 -3.323554 8 C s
39 3.232102 4 C px 11 -3.180629 2 C pz
23 -2.814031 3 C s 24 -2.679867 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329228D+00
MO Center= 5.1D-01, -6.8D-02, -8.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.198055 13 N s 166 1.197996 16 N s
56 1.126435 6 C px 86 1.114906 8 C px
9 -0.906484 2 C px 24 -0.859836 3 C px
71 0.848336 7 C px 41 -0.792547 4 C pz
8 0.720013 2 C s 38 -0.721876 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343042D+00
MO Center= -1.1D-01, 6.3D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.655563 19 N s 26 1.634206 3 C pz
70 1.635310 7 C s 23 -1.243768 3 C s
9 -1.044356 2 C px 24 -1.012959 3 C px
39 0.922728 4 C px 8 0.855934 2 C s
38 0.855456 4 C s 214 0.713301 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376170D+00
MO Center= -1.1D+00, 3.3D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.445428 7 C s 219 -1.061275 19 N dyz
246 0.758882 21 O dxy 31 -0.719617 3 C dyz
231 -0.703043 20 O dxy 211 -0.692294 19 N s
26 0.672198 3 C pz 56 -0.675140 6 C px
216 0.673818 19 N dxy 9 -0.652023 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413147D+00
MO Center= 5.7D-01, 9.9D-03, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.911358 7 C s 121 -2.800429 13 N s
166 -2.796434 16 N s 86 2.155937 8 C px
211 2.101475 19 N s 26 -1.893618 3 C pz
56 -1.846842 6 C px 122 1.603138 13 N px
58 -1.486817 6 C pz 169 -1.444683 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415456D+00
MO Center= -2.4D-01, 4.0D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.039258 2 C s 38 -2.041280 4 C s
24 -1.828377 3 C px 121 1.625372 13 N s
166 -1.631610 16 N s 86 -1.348113 8 C px
56 -1.289389 6 C px 122 -1.223889 13 N px
26 -1.134653 3 C pz 169 -1.128773 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463777D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.276632 13 N s 166 1.276697 16 N s
86 1.230892 8 C px 58 1.111485 6 C pz
24 1.033188 3 C px 41 0.886333 4 C pz
11 -0.781084 2 C pz 55 0.651096 6 C s
85 -0.652021 8 C s 26 0.639756 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493634D+00
MO Center= 1.9D-01, -1.4D-02, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.622803 7 C s 88 1.493615 8 C pz
56 -1.315456 6 C px 211 -0.984455 19 N s
8 -0.937553 2 C s 38 -0.938769 4 C s
73 0.886026 7 C pz 167 0.798013 16 N px
214 0.772533 19 N pz 124 -0.763206 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514852D+00
MO Center= 2.5D-03, 9.5D-03, -1.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.342239 6 C s 85 -2.343754 8 C s
8 2.095412 2 C s 38 -2.096169 4 C s
88 -1.617852 8 C pz 56 -1.568812 6 C px
41 1.181467 4 C pz 11 -1.156511 2 C pz
169 -1.052997 16 N pz 121 1.029992 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523443D+00
MO Center= 5.7D-01, -5.3D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803508 7 C s 56 -2.132625 6 C px
73 1.708952 7 C pz 88 1.679535 8 C pz
55 -1.549858 6 C s 85 -1.547649 8 C s
86 1.424528 8 C px 71 -1.060117 7 C px
169 -0.691784 16 N pz 26 -0.654135 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536065D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.674548 3 C px 71 -1.494599 7 C px
55 -1.430377 6 C s 85 1.430454 8 C s
41 1.240793 4 C pz 9 1.221883 2 C px
88 -1.200353 8 C pz 26 1.036174 3 C pz
58 0.997737 6 C pz 8 -0.969942 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554662D+00
MO Center= 3.4D-01, -3.2D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.843999 3 C px 9 1.425011 2 C px
41 1.416308 4 C pz 8 -1.279330 2 C s
38 1.280069 4 C s 55 1.165316 6 C s
85 -1.165489 8 C s 86 -1.164885 8 C px
26 1.141066 3 C pz 56 -1.115231 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581611D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313130 19 N dxy 8 -1.142731 2 C s
38 1.140022 4 C s 246 1.013548 21 O dxy
234 0.947324 20 O dyz 219 0.810901 19 N dyz
24 0.694889 3 C px 28 -0.614734 3 C dxy
46 -0.552759 4 C dyz 55 -0.521572 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595196D+00
MO Center= -6.0D-01, 2.5D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.707336 3 C s 214 2.028038 19 N pz
26 1.394623 3 C pz 41 -1.360014 4 C pz
56 1.348142 6 C px 212 -1.252925 19 N px
211 -1.221116 19 N s 9 1.189370 2 C px
88 -1.151135 8 C pz 73 -1.017426 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621439D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.192781 7 C s 23 4.073276 3 C s
8 -3.055282 2 C s 38 -3.056547 4 C s
56 -2.285178 6 C px 88 2.229577 8 C pz
73 1.981956 7 C pz 26 -1.671035 3 C pz
55 -1.670382 6 C s 85 -1.671033 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688625D+00
MO Center= 3.9D-03, 1.0D-01, 7.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.163411 2 C s 38 -6.162242 4 C s
24 -3.705338 3 C px 55 3.068274 6 C s
85 -3.068771 8 C s 26 -2.291824 3 C pz
58 2.300764 6 C pz 39 -2.160437 4 C px
86 2.110188 8 C px 9 -1.796924 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714419D+00
MO Center= 1.4D-01, 3.1D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.103356 6 C s 85 4.101726 8 C s
70 -3.961386 7 C s 23 3.333285 3 C s
8 -2.881719 2 C s 38 -2.884667 4 C s
121 2.522288 13 N s 166 2.522091 16 N s
73 -2.139329 7 C pz 39 -2.074851 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740132D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.603221 13 N s 166 -3.604375 16 N s
151 -2.507103 15 O s 196 2.507491 18 O s
8 -1.709255 2 C s 38 1.706845 4 C s
136 -1.307381 14 O s 181 1.308361 17 O s
24 1.217053 3 C px 154 -1.068723 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757584D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.428925 19 N s 55 3.277589 6 C s
85 3.278010 8 C s 8 -2.755129 2 C s
38 -2.755726 4 C s 136 2.118966 14 O s
181 2.117934 17 O s 121 -2.092744 13 N s
166 -2.090549 16 N s 70 -1.959901 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765411D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.638796 15 O s 196 2.636590 18 O s
211 1.898669 19 N s 8 -1.866693 2 C s
38 -1.868643 4 C s 124 1.584002 13 N pz
121 -1.364688 13 N s 166 -1.363506 16 N s
199 1.262233 18 O pz 168 1.230459 16 N py
Vector 225 Occ=0.000000D+00 E= 2.774041D+00
MO Center= -1.4D+00, 3.2D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.408055 19 N px 226 -3.381131 20 O s
241 3.383661 21 O s 214 2.107606 19 N pz
242 1.825444 21 O px 229 1.689401 20 O pz
24 -1.220193 3 C px 232 -0.986458 20 O dxz
245 0.967237 21 O dxx 196 -0.950142 18 O s
Vector 226 Occ=0.000000D+00 E= 2.783097D+00
MO Center= 1.9D-01, 9.7D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.256528 14 O s 181 -2.256387 17 O s
8 2.148867 2 C s 38 -2.146192 4 C s
212 1.741147 19 N px 124 -1.648287 13 N pz
151 -1.622102 15 O s 196 1.621534 18 O s
226 -1.564382 20 O s 241 1.564772 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812918D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.745702 3 C s 70 -5.287566 7 C s
55 5.025340 6 C s 85 5.025619 8 C s
211 -4.505015 19 N s 8 -4.308646 2 C s
38 -4.308875 4 C s 73 -2.465855 7 C pz
86 -2.211545 8 C px 39 -2.191179 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876273D+00
MO Center= 3.4D-01, 2.2D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.094407 3 C s 8 -4.534080 2 C s
38 -4.534673 4 C s 55 3.522255 6 C s
85 3.521786 8 C s 39 -2.490276 4 C px
11 2.229694 2 C pz 58 2.230357 6 C pz
86 -2.122557 8 C px 70 -2.029421 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897641D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.579176 2 C s 38 -1.586822 4 C s
24 -0.978096 3 C px 172 0.897658 16 N dxz
212 0.813555 19 N px 55 0.799407 6 C s
85 -0.788697 8 C s 129 0.791825 13 N dyz
171 0.768789 16 N dxy 88 -0.730420 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900354D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.794028 6 C s 85 5.795667 8 C s
70 -5.448008 7 C s 8 -4.617409 2 C s
38 -4.614442 4 C s 23 3.802873 3 C s
39 -3.090328 4 C px 73 -3.005098 7 C pz
11 2.853255 2 C pz 26 -2.801875 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998460D+00
MO Center= -1.9D-01, 5.4D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.724984 2 C s 38 -1.724872 4 C s
71 -1.293409 7 C px 88 -1.234949 8 C pz
58 1.008085 6 C pz 24 -0.922711 3 C px
56 -0.876305 6 C px 172 -0.813831 16 N dxz
73 -0.800155 7 C pz 91 0.692321 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007314D+00
MO Center= -1.8D-01, -3.9D-02, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.244354 7 C s 23 3.020433 3 C s
55 1.459560 6 C s 85 1.459437 8 C s
56 1.377727 6 C px 73 -1.205702 7 C pz
211 -1.130264 19 N s 217 -1.084095 19 N dxz
86 -1.067553 8 C px 9 1.048968 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075800D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305146 3 C px 41 1.280024 4 C pz
9 1.192934 2 C px 88 -1.191471 8 C pz
91 1.088301 8 C dxz 56 -1.081666 6 C px
71 -1.076621 7 C px 44 1.056083 4 C dxz
26 0.807454 3 C pz 73 -0.665909 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272628D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911332 2 C s 38 2.911232 4 C s
23 -2.771269 3 C s 55 -2.701451 6 C s
85 -2.701501 8 C s 70 2.084745 7 C s
39 1.650527 4 C px 73 1.654494 7 C pz
86 1.609754 8 C px 11 -1.474900 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546651D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.751479 20 O s 241 2.750413 21 O s
136 2.634279 14 O s 181 2.634162 17 O s
151 1.530939 15 O s 196 1.531275 18 O s
55 -1.263968 6 C s 85 -1.264147 8 C s
211 -1.237942 19 N s 214 -1.242097 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588092D+00
MO Center= 6.9D-01, -9.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.091139 15 O s 196 -3.092653 18 O s
136 2.933446 14 O s 181 -2.934268 17 O s
121 -1.678496 13 N s 166 1.679244 16 N s
122 -1.450846 13 N px 169 -1.237588 16 N pz
86 -0.927634 8 C px 58 -0.921649 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639281D+00
MO Center= -2.4D-01, -2.0D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.958716 20 O s 241 2.959059 21 O s
151 -2.231617 15 O s 196 -2.229979 18 O s
136 -2.170845 14 O s 181 -2.168781 17 O s
211 -1.982616 19 N s 121 1.931777 13 N s
166 1.930568 16 N s 214 -1.100537 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720195D+00
MO Center= -4.4D-01, 3.1D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.908249 19 N s 226 -2.425637 20 O s
241 -2.424502 21 O s 121 1.798041 13 N s
166 1.798502 16 N s 58 1.582344 6 C pz
86 -1.421594 8 C px 8 -1.388367 2 C s
38 -1.388408 4 C s 11 1.139150 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732562D+00
MO Center= 6.2D-01, -4.5D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.379114 14 O s 181 -4.389881 17 O s
151 -4.180173 15 O s 196 4.190955 18 O s
124 -2.592996 13 N pz 167 -2.176235 16 N px
168 1.664766 16 N py 123 -1.554055 13 N py
169 1.296592 16 N pz 182 -1.240516 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752082D+00
MO Center= 6.9D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.359234 15 O s 196 -4.347674 18 O s
136 4.170231 14 O s 181 4.159130 17 O s
124 -2.571064 13 N pz 167 2.040414 16 N px
168 -1.661732 16 N py 123 -1.577740 13 N py
169 -1.489423 16 N pz 182 1.183321 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802379D+00
MO Center= 1.4D-01, -9.5D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.135661 20 O s 241 -3.136422 21 O s
121 3.110994 13 N s 166 -3.111153 16 N s
86 -2.411264 8 C px 212 -2.290917 19 N px
56 -1.967173 6 C px 24 1.880050 3 C px
58 -1.714723 6 C pz 8 -1.697047 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847980D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.936728 19 N s 26 -3.030164 3 C pz
121 -2.019291 13 N s 166 -2.016821 16 N s
214 -1.950179 19 N pz 86 1.927592 8 C px
70 1.908510 7 C s 24 1.875156 3 C px
56 -1.693815 6 C px 73 1.645982 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881161D+00
MO Center= -1.3D+00, 5.9D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.929050 20 O s 241 -6.930643 21 O s
212 -5.100305 19 N px 24 3.886756 3 C px
214 -3.153690 19 N pz 26 2.406465 3 C pz
242 -2.302591 21 O px 229 -2.177087 20 O pz
41 2.144724 4 C pz 9 1.925567 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958254D+00
MO Center= -5.0D-02, 2.0D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344129 7 C s 4 1.315171 2 C s
34 1.315211 4 C s 51 1.142445 6 C s
81 1.142400 8 C s 19 1.130268 3 C s
77 -0.832666 7 C dyy 74 -0.796673 7 C dxx
79 -0.789707 7 C dzz 15 -0.785359 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007928D+00
MO Center= -2.1D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756172 2 C s 34 -1.755250 4 C s
12 -1.159026 2 C dxx 47 1.123715 4 C dzz
51 -1.114328 6 C s 81 1.113958 8 C s
42 1.104403 4 C dxx 15 -1.084502 2 C dyy
45 1.084000 4 C dyy 17 -1.070367 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016241D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830963 7 C s 19 -1.384440 3 C s
74 -1.145501 7 C dxx 79 -1.145464 7 C dzz
77 -1.103434 7 C dyy 151 -1.022965 15 O s
196 -1.023801 18 O s 4 -0.979409 2 C s
34 -0.980986 4 C s 8 -0.928098 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171543D+00
MO Center= 1.0D+00, 1.5D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.137594 9 C s 96 2.204946 9 C s
109 -1.607059 9 C dzz 107 -1.578066 9 C dyy
104 -1.569791 9 C dxx 73 1.466042 7 C pz
56 -1.313390 6 C px 70 1.304791 7 C s
151 -1.247299 15 O s 196 -1.246954 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252920D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884259 2 C s 38 -1.883946 4 C s
51 1.670097 6 C s 81 -1.669988 8 C s
55 1.323428 6 C s 85 -1.323411 8 C s
94 1.308566 8 C dzz 64 -1.298888 6 C dzz
59 -1.271491 6 C dxx 89 1.260123 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304439D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.980772 3 C s 19 1.730224 3 C s
8 -1.710525 2 C s 38 -1.710710 4 C s
70 1.713143 7 C s 27 -1.401520 3 C dxx
66 1.406530 7 C s 32 -1.366016 3 C dzz
26 -1.264741 3 C pz 100 -1.247793 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600150D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.181997 2 C s 23 -3.186809 3 C s
38 3.182041 4 C s 70 3.157240 7 C s
55 -3.108845 6 C s 85 -3.108786 8 C s
39 1.442555 4 C px 26 1.310070 3 C pz
11 -1.259527 2 C pz 86 1.188685 8 C px
center of mass
--------------
x = -0.03292498 y = -0.00052071 z = 0.05308916
moments of inertia (a.u.)
------------------
3461.362679711702 205.976557391794 86.352104982683
205.976557391794 6622.583178243013 -78.352124151675
86.352104982683 -78.352124151675 3358.451961961488
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 0.311549 0.366034 0.366034 -0.420519
1 0 1 0 0.037044 -0.085566 -0.085566 0.208176
1 0 0 1 -0.500632 -0.593803 -0.593803 0.686973
2 2 0 0 -77.580392 -869.426598 -869.426598 1661.272805
2 1 1 0 1.838627 52.605230 52.605230 -103.371834
2 1 0 1 -2.244824 29.894198 29.894198 -62.033220
2 0 2 0 -64.584222 -58.358088 -58.358088 52.131954
2 0 1 1 -1.787615 -20.102378 -20.102378 38.417141
2 0 0 2 -75.580844 -903.538892 -903.538892 1731.496940
Line search:
step= 1.00 grad=-1.0D-06 hess= 1.0D-07 energy= -884.157205 mode=accept
new step= 1.00 predicted energy= -884.157205
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09056574 -0.02766448 2.34737388
2 C 6.0000 0.56991678 -0.01385457 1.38834910
3 C 6.0000 -0.82031800 0.04093354 1.32923615
4 C 6.0000 -1.49400148 0.09043676 0.11147470
5 H 1.0000 -2.58261624 0.15794289 0.07489783
6 C 6.0000 -0.73988397 0.05435139 -1.06400093
7 C 6.0000 0.67705727 -0.00430946 -1.09477007
8 C 6.0000 1.28258559 -0.04782802 0.18722760
9 C 6.0000 1.47131420 0.05291274 -2.37383780
10 H 1.0000 1.65731936 -0.96449456 -2.75703496
11 H 1.0000 0.92507907 0.59830693 -3.15482752
12 H 1.0000 2.45084545 0.52165898 -2.21077651
13 N 7.0000 2.75991045 -0.14701052 0.33669899
14 O 8.0000 3.25801915 0.39434340 1.33235642
15 O 8.0000 3.37929724 -0.78932382 -0.52281413
16 N 7.0000 -1.53618822 0.06993679 -2.32111436
17 O 8.0000 -2.60698473 0.69065043 -2.29617212
18 O 8.0000 -1.09026986 -0.56381319 -3.28779736
19 N 7.0000 -1.60014031 0.05910408 2.59116857
20 O 8.0000 -0.95835759 0.01863407 3.64918452
21 O 8.0000 -2.83280653 0.11380232 2.48956179
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9205178737
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4205192968 0.2081762710 0.6869732657
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1726.1
Time prior to 1st pass: 1726.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572049991 -1.98D+03 2.12D-06 2.62D-08 1734.3
d= 0,ls=0.0,diis 2 -884.1572049367 6.24D-08 1.77D-06 5.86D-07 1743.0
Total DFT energy = -884.157204936689
One electron energy = -3375.244649569594
Coulomb energy = 1509.922577651866
Exchange-Corr. energy = -110.755650892617
Nuclear repulsion energy = 1091.920517873656
Numeric. integr. density = 116.000017418123
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883511D+01
MO Center= 2.8D+00, -7.6D-01, -8.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.926771 15 O s 191 0.355228 18 O s
147 0.025112 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883511D+01
MO Center= -5.2D-01, -5.9D-01, -2.9D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.926776 18 O s 146 -0.355239 15 O s
192 0.025127 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883423D+01
MO Center= -5.8D-01, 5.9D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.802677 17 O s 131 -0.583800 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883423D+01
MO Center= 1.2D+00, 5.0D-01, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.802681 14 O s 176 0.583806 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883134D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992430 21 O s 237 0.026810 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883132D+01
MO Center= -9.6D-01, 1.9D-02, 3.6D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992430 20 O s 222 0.026813 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425756D+01
MO Center= -1.5D+00, 7.0D-02, -2.3D+00, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.991494 16 N s 116 -0.044125 13 N s
162 0.036231 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425756D+01
MO Center= 2.8D+00, -1.5D-01, 3.3D-01, r^2= 7.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.991494 13 N s 161 0.044118 16 N s
117 0.036229 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425535D+01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= -4.2D-02, 1.9D-02, -6.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.802965 6 C s 80 0.582826 8 C s
51 0.043003 6 C s 81 0.031235 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001059D+01
MO Center= 5.8D-01, -1.3D-02, -2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.803100 8 C s 50 -0.583012 6 C s
81 0.042943 8 C s 51 -0.031152 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000538D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053281 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000118D+01
MO Center= 6.8D-01, -4.3D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053202 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979172D+00
MO Center= 4.4D-01, -7.4D-03, 1.3D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.961347 2 C s 33 -0.246229 4 C s
4 0.052055 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979171D+00
MO Center= -1.4D+00, 8.4D-02, 1.9D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.961351 4 C s 3 0.246245 2 C s
34 0.052111 4 C s 38 -0.025532 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935485D+00
MO Center= 1.5D+00, 5.3D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152884D+00
MO Center= 6.5D-01, -5.2D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.250199 16 N s 117 0.248577 13 N s
166 0.168040 16 N s 121 0.166882 13 N s
177 0.164911 17 O s 132 0.163840 14 O s
192 0.164625 18 O s 147 0.163551 15 O s
196 0.137164 18 O s 151 0.136274 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152779D+00
MO Center= 6.8D-01, -5.3D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.248941 13 N s 162 -0.247312 16 N s
121 0.177909 13 N s 166 -0.176814 16 N s
132 0.164741 14 O s 147 0.164720 15 O s
177 -0.163665 17 O s 192 -0.163649 18 O s
136 0.136425 14 O s 151 0.136593 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149811D+00
MO Center= -1.7D+00, 6.2D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352803 19 N s 211 0.241795 19 N s
222 0.232161 20 O s 237 0.232250 21 O s
226 0.189880 20 O s 241 0.189980 21 O s
206 -0.164235 19 N s 238 0.129910 21 O px
225 -0.109891 20 O pz 221 -0.105801 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915231D-01
MO Center= 6.8D-01, -5.6D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.222040 14 O s 147 -0.222429 15 O s
177 0.222329 17 O s 192 -0.222716 18 O s
196 -0.214201 18 O s 136 0.212916 14 O s
151 -0.213929 15 O s 181 0.213187 17 O s
120 0.193854 13 N pz 163 -0.158649 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914019D-01
MO Center= 6.8D-01, -5.8D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.223226 15 O s 132 0.221864 14 O s
192 0.222938 18 O s 177 -0.221579 17 O s
151 -0.213333 15 O s 196 0.213049 18 O s
136 0.211843 14 O s 181 -0.211567 17 O s
120 0.193821 13 N pz 163 0.157941 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889820D-01
MO Center= -1.8D+00, 6.3D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314546 20 O s 241 -0.314492 21 O s
222 0.312696 20 O s 237 -0.312632 21 O s
208 0.277050 19 N px 210 0.171393 19 N pz
221 -0.141335 20 O s 236 0.141307 21 O s
238 -0.128385 21 O px 225 -0.118119 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677697D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184093 6 C s 81 0.184095 8 C s
19 0.176110 3 C s 66 0.176714 7 C s
4 0.161452 2 C s 34 0.161455 4 C s
55 0.130411 6 C s 85 0.130410 8 C s
23 0.124678 3 C s 50 -0.095545 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922937D-01
MO Center= -3.0D-01, 2.5D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262836 3 C s 66 -0.192484 7 C s
210 -0.163535 19 N pz 23 0.161256 3 C s
18 -0.131781 3 C s 70 -0.118546 7 C s
211 0.114673 19 N s 51 -0.110114 6 C s
81 -0.110277 8 C s 4 0.101362 2 C s
Vector 25 Occ=2.000000D+00 E=-7.876078D-01
MO Center= 2.2D-01, -8.5D-05, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227627 6 C s 81 -0.227545 8 C s
118 0.179512 13 N px 165 0.151767 16 N pz
4 -0.150212 2 C s 34 0.150143 4 C s
55 0.141001 6 C s 85 -0.140948 8 C s
50 -0.113503 6 C s 80 0.113463 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156300D-01
MO Center= 5.5D-01, 3.1D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243189 9 C s 100 0.230372 9 C s
66 0.184923 7 C s 70 0.169196 7 C s
95 -0.129485 9 C s 52 0.119530 6 C px
210 -0.116458 19 N pz 211 0.115435 19 N s
118 0.111291 13 N px 84 -0.107057 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835691D-01
MO Center= -2.2D-01, 4.0D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187259 19 N s 118 -0.176282 13 N px
210 -0.176080 19 N pz 82 0.171387 8 C px
22 0.164866 3 C pz 121 0.159325 13 N s
166 0.159280 16 N s 54 -0.152926 6 C pz
207 0.151551 19 N s 165 0.148511 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729573D-01
MO Center= -1.1D-01, -1.3D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235753 2 C s 34 -0.235778 4 C s
8 0.228581 2 C s 38 -0.228601 4 C s
20 0.170173 3 C px 121 -0.166054 13 N s
166 0.166101 16 N s 54 -0.160931 6 C pz
118 0.138816 13 N px 82 -0.134077 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339319D-01
MO Center= 4.8D-01, 3.7D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277718 9 C s 96 0.246802 9 C s
211 -0.190608 19 N s 66 -0.161316 7 C s
69 -0.159273 7 C pz 52 -0.155865 6 C px
8 0.152016 2 C s 38 0.152012 4 C s
70 -0.147944 7 C s 84 0.133327 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.602992D-01
MO Center= 4.7D-01, 1.4D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262983 13 N s 166 -0.262866 16 N s
136 -0.239311 14 O s 181 0.239233 17 O s
67 -0.192802 7 C px 151 -0.188997 15 O s
196 0.188876 18 O s 117 0.168900 13 N s
162 -0.168824 16 N s 55 0.163458 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561158D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245196 19 N s 151 0.202682 15 O s
196 0.202790 18 O s 226 -0.198059 20 O s
241 -0.198052 21 O s 121 -0.191366 13 N s
166 -0.191522 16 N s 5 0.180250 2 C px
37 -0.169524 4 C pz 19 -0.159510 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285830D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267807 20 O s 241 0.267823 21 O s
211 -0.229136 19 N s 210 -0.187889 19 N pz
238 -0.180898 21 O px 223 0.174543 20 O px
136 0.155341 14 O s 181 0.155351 17 O s
222 0.148975 20 O s 237 0.148993 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211722D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182398 13 N py 164 -0.181118 16 N py
20 0.162219 3 C px 37 -0.161059 4 C pz
84 -0.159119 8 C pz 120 -0.157316 13 N pz
52 -0.148553 6 C px 5 -0.142143 2 C px
149 0.141391 15 O py 165 0.141824 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082887D-01
MO Center= 2.6D-01, -2.3D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.245953 13 N py 164 0.232655 16 N py
163 0.182599 16 N px 134 0.157372 14 O py
209 0.157968 19 N py 179 0.156464 17 O py
150 -0.151930 15 O pz 120 -0.144446 13 N pz
193 0.128513 18 O px 123 0.126880 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023876D-01
MO Center= -1.4D+00, 6.6D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464281 19 N py 213 0.239867 19 N py
239 0.234803 21 O py 224 0.232148 20 O py
21 0.127108 3 C py 243 0.120344 21 O py
228 0.119060 20 O py 163 -0.077031 16 N px
119 -0.063585 13 N py 136 -0.062407 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988343D-01
MO Center= 2.0D-01, 4.3D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238674 13 N px 165 0.197222 16 N pz
82 -0.182362 8 C px 7 -0.173741 2 C pz
54 -0.169244 6 C pz 136 -0.146106 14 O s
181 0.145967 17 O s 163 0.140644 16 N px
35 -0.133718 4 C px 135 -0.130236 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932310D-01
MO Center= 8.0D-03, 7.9D-02, -4.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191844 14 O s 181 -0.191763 17 O s
164 0.189443 16 N py 119 0.178407 13 N py
135 -0.172848 14 O pz 118 0.165805 13 N px
178 0.163706 17 O px 5 0.160821 2 C px
23 -0.161318 3 C s 165 -0.141315 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895210D-01
MO Center= 4.7D-01, -6.7D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268020 13 N py 164 -0.267680 16 N py
151 0.199435 15 O s 196 -0.199463 18 O s
178 -0.176090 17 O px 136 -0.173538 14 O s
181 0.173700 17 O s 195 0.173235 18 O pz
150 -0.154913 15 O pz 135 -0.148566 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793915D-01
MO Center= 2.0D-01, -9.6D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200085 15 O s 196 0.200072 18 O s
120 0.189505 13 N pz 8 -0.164084 2 C s
38 -0.164067 4 C s 35 0.158570 4 C px
7 -0.151490 2 C pz 136 -0.147599 14 O s
181 -0.147551 17 O s 195 -0.148040 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733689D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275323 20 O s 238 -0.274718 21 O px
241 0.275275 21 O s 208 0.260997 19 N px
225 -0.257196 20 O pz 210 0.161492 19 N pz
120 0.153731 13 N pz 222 -0.139014 20 O s
237 0.138984 21 O s 163 0.136902 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643183D-01
MO Center= 3.4D-01, -3.5D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186607 7 C s 99 0.166845 9 C pz
120 0.156801 13 N pz 210 0.149932 19 N pz
7 0.147374 2 C pz 151 0.147873 15 O s
196 0.147822 18 O s 136 -0.137107 14 O s
181 -0.137059 17 O s 66 0.130119 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543869D-01
MO Center= -3.8D-02, 4.9D-02, 6.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191330 13 N pz 84 -0.173694 8 C pz
163 0.169262 16 N px 238 0.165039 21 O px
37 -0.163061 4 C pz 67 0.159273 7 C px
41 -0.148959 4 C pz 52 -0.147836 6 C px
208 -0.148431 19 N px 225 0.145712 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161529D-01
MO Center= 8.9D-01, -8.5D-02, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320959 9 C py 68 0.247042 7 C py
110 -0.181556 10 H s 102 0.159598 9 C py
53 0.144557 6 C py 83 0.143355 8 C py
72 0.126557 7 C py 111 -0.122961 10 H s
6 0.099870 2 C py 36 0.098074 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034201D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255335 4 C px 5 0.246467 2 C px
20 -0.237117 3 C px 97 0.170846 9 C px
1 0.166142 1 H s 48 -0.166144 5 H s
7 0.162814 2 C pz 37 0.147609 4 C pz
9 0.146156 2 C px 22 -0.146693 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878575D-01
MO Center= 6.2D-01, 5.9D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313167 7 C pz 99 -0.286947 9 C pz
84 -0.199684 8 C pz 67 -0.193780 7 C px
7 0.192162 2 C pz 97 0.180901 9 C px
52 0.179271 6 C px 103 -0.158016 9 C pz
35 -0.147997 4 C px 37 0.133844 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759755D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271087 9 C py 21 -0.228924 3 C py
6 -0.210614 2 C py 36 -0.210530 4 C py
110 -0.175514 10 H s 83 -0.150570 8 C py
53 -0.149383 6 C py 102 0.138737 9 C py
25 -0.129823 3 C py 111 -0.128691 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748554D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308375 9 C px 112 -0.197294 11 H s
114 0.197278 12 H s 99 0.190851 9 C pz
113 -0.159543 11 H s 115 0.159539 12 H s
84 0.152118 8 C pz 101 0.149889 9 C px
35 -0.147685 4 C px 67 -0.136383 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067510D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267783 8 C py 53 -0.266161 6 C py
6 0.247302 2 C py 36 -0.244870 4 C py
10 0.168714 2 C py 40 -0.168140 4 C py
87 0.164572 8 C py 57 -0.163339 6 C py
224 0.153853 20 O py 239 -0.153636 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007037D-01
MO Center= 7.3D-01, -7.6D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279749 15 O py 134 0.272103 14 O py
179 0.269351 17 O py 194 -0.270292 18 O py
153 -0.196809 15 O py 150 0.190632 15 O pz
198 -0.190695 18 O py 193 -0.189528 18 O px
138 0.187995 14 O py 183 0.185771 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970439D-01
MO Center= 7.3D-01, -4.9D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280006 15 O py 194 0.278110 18 O py
134 0.270253 14 O py 179 -0.264461 17 O py
153 -0.194170 15 O py 198 0.193271 18 O py
135 -0.191039 14 O pz 138 0.189178 14 O py
183 -0.184855 17 O py 178 -0.166840 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951783D-01
MO Center= -1.6D+00, 5.8D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.448893 20 O py 239 -0.449170 21 O py
228 0.312198 20 O py 243 -0.312419 21 O py
83 -0.097994 8 C py 53 0.096865 6 C py
87 -0.075879 8 C py 6 -0.075442 2 C py
36 0.074862 4 C py 57 0.075196 6 C py
Vector 52 Occ=2.000000D+00 E=-2.920968D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.237164 3 C py 68 -0.210239 7 C py
148 -0.195796 15 O px 193 0.161238 18 O px
25 0.146863 3 C py 240 -0.146544 21 O pz
53 -0.144060 6 C py 72 -0.143971 7 C py
83 -0.138705 8 C py 23 -0.137617 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893276D-01
MO Center= -6.2D-02, 1.1D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257820 14 O px 180 -0.257944 17 O pz
21 0.222378 3 C py 137 0.175348 14 O px
184 -0.174312 17 O pz 68 -0.169795 7 C py
148 0.159021 15 O px 25 0.154182 3 C py
195 -0.154583 18 O pz 240 0.154634 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790614D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328764 21 O pz 225 0.287236 20 O pz
23 0.260466 3 C s 244 0.225866 21 O pz
223 -0.223753 20 O px 133 -0.203081 14 O px
229 0.201533 20 O pz 180 0.192341 17 O pz
22 0.169617 3 C pz 238 -0.157124 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773486D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305255 15 O px 133 0.274615 14 O px
180 0.234726 17 O pz 193 0.228874 18 O px
195 0.226784 18 O pz 152 0.217488 15 O px
137 0.194017 14 O px 82 0.167215 8 C px
199 0.166051 18 O pz 184 0.164166 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638325D-01
MO Center= 6.8D-01, -1.9D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.293557 18 O px 148 0.285230 15 O px
180 0.245962 17 O pz 197 -0.201567 18 O px
133 -0.199528 14 O px 150 0.196186 15 O pz
152 0.192110 15 O px 184 0.164477 17 O pz
195 -0.161575 18 O pz 68 -0.141783 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635884D-01
MO Center= -1.7D+00, 6.5D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469169 21 O pz 223 0.450825 20 O px
244 0.315544 21 O pz 227 0.308305 20 O px
225 -0.150393 20 O pz 8 -0.128298 2 C s
38 0.126966 4 C s 88 0.120670 8 C pz
41 -0.103609 4 C pz 9 -0.095583 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582309D-01
MO Center= 5.4D-01, 2.5D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301198 17 O pz 133 0.271888 14 O px
193 -0.257790 18 O px 148 -0.214074 15 O px
184 0.203726 17 O pz 150 -0.189636 15 O pz
137 0.182482 14 O px 197 -0.174190 18 O px
134 -0.173007 14 O py 179 0.157723 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509178D-01
MO Center= -5.1D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304038 7 C py 209 0.304238 19 N py
72 0.281582 7 C py 224 -0.266186 20 O py
239 -0.266338 21 O py 228 -0.221752 20 O py
243 -0.221848 21 O py 213 0.213493 19 N py
25 0.182371 3 C py 10 -0.162037 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483240D-01
MO Center= 3.2D-01, -3.6D-02, -5.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251394 4 C py 6 0.249244 2 C py
10 0.250307 2 C py 36 -0.249289 4 C py
119 -0.232623 13 N py 164 0.227430 16 N py
149 0.201783 15 O py 194 -0.199876 18 O py
134 0.190353 14 O py 179 -0.185069 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358651D-01
MO Center= -5.4D-02, -1.4D-02, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.273893 19 N py 119 0.254930 13 N py
164 0.250190 16 N py 224 -0.214612 20 O py
239 -0.214319 21 O py 123 0.209877 13 N py
168 0.207900 16 N py 213 0.204307 19 N py
70 -0.195544 7 C s 149 -0.195913 15 O py
Vector 62 Occ=0.000000D+00 E=-7.379778D-02
MO Center= 2.2D-01, 8.2D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352340 6 C py 87 -0.350901 8 C py
53 0.323471 6 C py 83 -0.323447 8 C py
10 0.296138 2 C py 40 -0.293640 4 C py
6 0.237015 2 C py 36 -0.236067 4 C py
119 0.232256 13 N py 164 -0.226304 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526250D-02
MO Center= -3.6D-01, 1.4D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371575 3 C py 209 -0.355209 19 N py
21 0.342913 3 C py 72 0.335774 7 C py
68 0.304060 7 C py 213 -0.285641 19 N py
57 -0.218605 6 C py 87 -0.216262 8 C py
53 -0.207495 6 C py 83 -0.205499 8 C py
Vector 64 Occ=0.000000D+00 E= 9.198076D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773620 13 N s 166 0.773645 16 N s
211 0.674858 19 N s 55 -0.589941 6 C s
85 -0.589908 8 C s 2 0.526014 1 H s
49 0.526029 5 H s 100 0.485041 9 C s
23 -0.425191 3 C s 86 -0.333256 8 C px
Vector 65 Occ=0.000000D+00 E= 4.920794D-02
MO Center= -2.8D-02, -5.7D-02, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.498735 10 H s 25 -0.487896 3 C py
10 0.448055 2 C py 40 0.444899 4 C py
87 -0.373813 8 C py 57 -0.368087 6 C py
21 -0.347841 3 C py 6 0.294625 2 C py
102 0.295989 9 C py 36 0.294200 4 C py
Vector 66 Occ=0.000000D+00 E= 6.343298D-02
MO Center= 2.4D-01, 6.7D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.812961 13 N s 166 -0.813983 16 N s
2 0.729053 1 H s 49 -0.727557 5 H s
113 -0.551704 11 H s 115 0.553130 12 H s
9 -0.379329 2 C px 39 -0.379578 4 C px
101 -0.371407 9 C px 86 -0.337149 8 C px
Vector 67 Occ=0.000000D+00 E= 6.480875D-02
MO Center= -1.7D-02, 7.8D-02, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.144721 9 C s 211 -0.897305 19 N s
58 0.546482 6 C pz 2 -0.537474 1 H s
49 -0.539674 5 H s 11 0.486241 2 C pz
113 -0.486476 11 H s 115 -0.484894 12 H s
86 -0.476030 8 C px 39 -0.407278 4 C px
Vector 68 Occ=0.000000D+00 E= 8.472985D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864567 9 C s 111 -1.247895 10 H s
113 -0.814673 11 H s 115 -0.815247 12 H s
121 -0.586884 13 N s 166 -0.587500 16 N s
70 -0.487956 7 C s 103 -0.464118 9 C pz
211 0.381485 19 N s 101 0.274276 9 C px
Vector 69 Occ=0.000000D+00 E= 1.065837D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196320 11 H s 115 -1.195666 12 H s
101 0.893558 9 C px 55 0.776313 6 C s
85 -0.776258 8 C s 103 0.553091 9 C pz
121 0.543044 13 N s 166 -0.542446 16 N s
11 -0.318448 2 C pz 97 0.287406 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162892D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302188 1 H s 49 1.302247 5 H s
39 1.068490 4 C px 26 1.041289 3 C pz
211 -0.992351 19 N s 11 -0.900713 2 C pz
73 0.761536 7 C pz 86 0.700904 8 C px
24 -0.643088 3 C px 100 0.623202 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288895D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308163 10 H s 102 1.172026 9 C py
113 -0.886684 11 H s 115 -0.887212 12 H s
70 0.744527 7 C s 98 0.414195 9 C py
72 -0.374503 7 C py 23 0.356508 3 C s
8 -0.281496 2 C s 38 -0.281022 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351620D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206117 1 H s 49 -1.206032 5 H s
8 -1.102818 2 C s 38 1.102885 4 C s
55 -0.772124 6 C s 85 0.771993 8 C s
121 -0.771088 13 N s 166 0.771337 16 N s
39 -0.580589 4 C px 9 -0.432527 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518645D-01
MO Center= 5.6D-01, 4.8D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.885684 7 C s 23 1.496153 3 C s
103 -0.956317 9 C pz 100 -0.870653 9 C s
55 -0.782645 6 C s 85 -0.782775 8 C s
41 -0.612615 4 C pz 111 -0.597951 10 H s
101 0.574477 9 C px 9 0.560287 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804481D-01
MO Center= 3.2D-01, 1.8D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837676 13 N s 166 -0.837683 16 N s
122 0.720339 13 N px 136 -0.683415 14 O s
181 0.683094 17 O s 24 0.658401 3 C px
8 -0.539710 2 C s 38 0.540292 4 C s
169 0.538262 16 N pz 167 0.521802 16 N px
Vector 75 Occ=0.000000D+00 E= 1.835445D-01
MO Center= -1.5D+00, 6.8D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.164463 19 N s 214 0.982882 19 N pz
70 0.908424 7 C s 226 -0.849715 20 O s
241 -0.850039 21 O s 26 0.774598 3 C pz
242 -0.612904 21 O px 212 -0.607061 19 N px
227 0.532570 20 O px 9 -0.499723 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928634D-01
MO Center= 8.0D-01, -2.4D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.110126 9 C s 122 0.734151 13 N px
8 0.727933 2 C s 38 0.728197 4 C s
121 0.706399 13 N s 166 0.706330 16 N s
58 -0.656534 6 C pz 169 -0.654887 16 N pz
151 -0.616843 15 O s 196 -0.616991 18 O s
Vector 77 Occ=0.000000D+00 E= 2.026078D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.154071 2 C pz 58 -1.119894 6 C pz
55 -1.103462 6 C s 85 1.102791 8 C s
86 -1.070088 8 C px 39 0.937778 4 C px
41 -0.700520 4 C pz 8 -0.692801 2 C s
38 0.692291 4 C s 2 -0.678906 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107263D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.847670 7 C pz 100 1.699183 9 C s
23 1.598932 3 C s 103 1.262745 9 C pz
71 -1.140605 7 C px 55 -1.008383 6 C s
85 -1.009819 8 C s 86 0.949786 8 C px
58 -0.911320 6 C pz 9 0.900794 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400560D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.169740 6 C s 85 -2.169166 8 C s
71 1.229681 7 C px 41 0.848796 4 C pz
24 0.797827 3 C px 73 0.760329 7 C pz
9 0.650205 2 C px 101 -0.636390 9 C px
11 -0.597040 2 C pz 113 -0.557648 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518530D-01
MO Center= -6.3D-04, 5.3D-03, 4.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.891958 3 C s 55 -1.069791 6 C s
85 -1.070531 8 C s 41 -0.993507 4 C pz
9 0.842781 2 C px 70 -0.743443 7 C s
88 -0.698128 8 C pz 56 0.680896 6 C px
167 0.609084 16 N px 136 0.592936 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634662D-01
MO Center= -6.8D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.831465 13 N pz 212 -0.813792 19 N px
167 0.705079 16 N px 136 -0.680307 14 O s
181 0.680957 17 O s 151 0.641868 15 O s
196 -0.642389 18 O s 226 0.636163 20 O s
241 -0.636767 21 O s 168 -0.574778 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553982D-01
MO Center= 3.0D-01, 5.9D-02, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.553210 2 C s 38 3.570147 4 C s
23 -2.964544 3 C s 55 -2.875446 6 C s
85 -2.871897 8 C s 39 2.686188 4 C px
86 2.646947 8 C px 73 2.578181 7 C pz
58 -2.543797 6 C pz 26 2.513525 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556538D-01
MO Center= -1.4D-01, 8.4D-02, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403683 4 C pz 9 3.148854 2 C px
24 3.138038 3 C px 88 -2.923438 8 C pz
71 -2.783690 7 C px 56 -2.690162 6 C px
26 1.900093 3 C pz 73 -1.765334 7 C pz
11 -1.308679 2 C pz 58 1.167110 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.665434D-01
MO Center= 3.2D-01, -4.1D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.439805 7 C s 56 -2.212378 6 C px
73 1.928649 7 C pz 88 1.821472 8 C pz
23 -1.496507 3 C s 86 1.336656 8 C px
71 -1.197158 7 C px 169 -0.934553 16 N pz
9 -0.912583 2 C px 124 -0.892249 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718029D-01
MO Center= -5.4D-01, 1.1D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.495472 2 C s 38 -2.495007 4 C s
88 -1.426787 8 C pz 24 -1.351318 3 C px
58 1.350779 6 C pz 71 -1.327133 7 C px
212 1.055855 19 N px 56 -0.914743 6 C px
26 -0.836044 3 C pz 39 -0.833041 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150051D-01
MO Center= 9.2D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411143 7 C py 6 0.408807 2 C py
36 0.408708 4 C py 53 0.392440 6 C py
83 0.392940 8 C py 21 0.359667 3 C py
70 0.345320 7 C s 40 -0.306224 4 C py
87 -0.305902 8 C py 10 -0.300998 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258784D-01
MO Center= 3.6D-02, 2.1D-01, -4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.028831 7 C s 73 0.566547 7 C pz
55 0.531732 6 C s 85 0.531697 8 C s
122 0.523383 13 N px 86 0.502426 8 C px
23 0.499636 3 C s 169 -0.495223 16 N pz
51 -0.490128 6 C s 81 -0.490110 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331414D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289220 8 C px 55 1.227311 6 C s
58 -1.232238 6 C pz 85 -1.226666 8 C s
122 -1.065415 13 N px 169 -0.902762 16 N pz
167 -0.582746 16 N px 101 -0.441116 9 C px
56 -0.429675 6 C px 71 0.407939 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365017D-01
MO Center= -8.0D-01, -7.9D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784841 3 C pz 214 1.256296 19 N pz
24 -1.104643 3 C px 23 0.894422 3 C s
8 0.856045 2 C s 38 0.855916 4 C s
212 -0.776514 19 N px 55 -0.672099 6 C s
85 -0.672973 8 C s 39 0.624322 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602061D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849209 9 C py 98 -0.419227 9 C py
21 0.388056 3 C py 68 -0.348934 7 C py
10 -0.317018 2 C py 110 0.311695 10 H s
36 0.304425 4 C py 40 -0.304687 4 C py
6 0.301498 2 C py 25 -0.289962 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738761D-01
MO Center= 3.6D-01, -6.7D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.105879 2 C s 38 1.106057 4 C s
11 -0.988088 2 C pz 55 -0.962741 6 C s
85 -0.962757 8 C s 39 0.840865 4 C px
70 0.817477 7 C s 86 0.811472 8 C px
26 0.764132 3 C pz 58 -0.694168 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856173D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589355 2 C py 40 -0.589842 4 C py
6 -0.530704 2 C py 36 0.528252 4 C py
53 0.377459 6 C py 83 -0.375167 8 C py
168 -0.351477 16 N py 123 0.338176 13 N py
88 -0.327829 8 C pz 58 0.298700 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.065925D-01
MO Center= 1.7D-01, -1.1D-02, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.505559 6 C px 88 1.321579 8 C pz
9 -1.011654 2 C px 41 -0.944226 4 C pz
71 0.920027 7 C px 101 -0.831327 9 C px
24 -0.754575 3 C px 86 0.747013 8 C px
8 0.672042 2 C s 38 -0.671469 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312179D-01
MO Center= -7.5D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.005200 3 C s 55 0.766029 6 C s
85 0.766860 8 C s 70 -0.715707 7 C s
8 -0.536209 2 C s 38 -0.536773 4 C s
82 -0.499511 8 C px 54 0.456117 6 C pz
22 -0.443822 3 C pz 102 -0.359896 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358123D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.472787 7 C px 88 1.177055 8 C pz
56 1.093730 6 C px 24 -0.913520 3 C px
73 0.911260 7 C pz 101 -0.748464 9 C px
9 -0.590750 2 C px 41 -0.575496 4 C pz
26 -0.565150 3 C pz 103 -0.463343 9 C pz
Vector 96 Occ=0.000000D+00 E= 5.385645D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721319 9 C py 25 0.536858 3 C py
57 -0.485459 6 C py 87 -0.480995 8 C py
21 -0.477534 3 C py 23 0.420050 3 C s
213 0.411316 19 N py 209 -0.394077 19 N py
83 0.356715 8 C py 70 -0.352120 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564403D-01
MO Center= 7.3D-02, -8.0D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.675887 2 C py 40 -0.664606 4 C py
55 -0.641917 6 C s 85 0.641855 8 C s
87 -0.632846 8 C py 57 0.620240 6 C py
71 -0.417067 7 C px 36 0.401549 4 C py
53 -0.395036 6 C py 6 -0.391049 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717454D-01
MO Center= 2.0D-01, 5.3D-02, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926479 3 C py 168 -0.918748 16 N py
123 -0.884331 13 N py 10 -0.728126 2 C py
40 -0.718833 4 C py 124 -0.669525 13 N pz
70 0.647381 7 C s 72 0.600771 7 C py
167 0.578200 16 N px 151 -0.549115 15 O s
Vector 99 Occ=0.000000D+00 E= 6.062660D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.604546 7 C px 56 1.672157 6 C px
101 -1.676411 9 C px 73 1.609815 7 C pz
88 1.567633 8 C pz 55 1.190727 6 C s
85 -1.196485 8 C s 103 -1.035386 9 C pz
9 -0.902606 2 C px 24 -0.891957 3 C px
Vector 100 Occ=0.000000D+00 E= 6.085228D-01
MO Center= 1.5D-01, 4.1D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.609962 3 C s 41 -1.235242 4 C pz
70 -1.222248 7 C s 9 1.151286 2 C px
56 1.064800 6 C px 169 0.935251 16 N pz
122 -0.928784 13 N px 88 -0.897735 8 C pz
55 -0.697019 6 C s 214 0.700438 19 N pz
Vector 101 Occ=0.000000D+00 E= 6.276600D-01
MO Center= 5.1D-01, 6.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001420 13 N px 24 0.938768 3 C px
71 0.849876 7 C px 58 -0.825505 6 C pz
167 -0.816130 16 N px 9 0.767153 2 C px
86 -0.732915 8 C px 169 -0.698919 16 N pz
41 0.655333 4 C pz 55 0.629971 6 C s
Vector 102 Occ=0.000000D+00 E= 6.303403D-01
MO Center= -1.1D-01, 1.1D-01, 1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.328446 7 C s 88 0.983290 8 C pz
56 -0.955913 6 C px 102 0.807649 9 C py
55 0.743453 6 C s 85 0.742838 8 C s
168 -0.727888 16 N py 123 -0.709843 13 N py
8 -0.705404 2 C s 38 -0.705491 4 C s
Vector 103 Occ=0.000000D+00 E= 6.336311D-01
MO Center= -5.8D-01, -5.6D-02, 9.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.811229 19 N pz 211 0.793296 19 N s
103 -0.691296 9 C pz 73 -0.624233 7 C pz
11 -0.605100 2 C pz 39 0.567985 4 C px
70 0.540319 7 C s 212 -0.508531 19 N px
101 0.438279 9 C px 26 0.425829 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.529060D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579795 7 C pz 103 1.245754 9 C pz
71 -0.982976 7 C px 101 -0.773044 9 C px
56 -0.760957 6 C px 88 0.755147 8 C pz
55 -0.704058 6 C s 85 -0.703727 8 C s
211 0.539127 19 N s 66 0.524671 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862610D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.808363 2 C s 24 -1.800126 3 C px
38 -1.806628 4 C s 212 1.669110 19 N px
39 -1.337474 4 C px 58 1.328922 6 C pz
124 1.269488 13 N pz 26 -1.112686 3 C pz
88 -1.098871 8 C pz 168 -1.066315 16 N py
Vector 106 Occ=0.000000D+00 E= 6.915280D-01
MO Center= -2.1D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705492 7 C s 88 2.514328 8 C pz
56 -2.432336 6 C px 124 -1.650427 13 N pz
8 -1.603390 2 C s 38 -1.604161 4 C s
211 1.413927 19 N s 167 1.334989 16 N px
11 1.300508 2 C pz 41 1.247166 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997260D-01
MO Center= -4.4D-01, 5.3D-02, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.080091 3 C px 212 -1.664311 19 N px
26 1.287594 3 C pz 9 1.113951 2 C px
214 -1.029645 19 N pz 41 0.958990 4 C pz
8 -0.939761 2 C s 38 0.941240 4 C s
168 -0.939139 16 N py 123 0.924262 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045092D-01
MO Center= -2.2D-01, -5.5D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.379405 3 C py 72 -1.293348 7 C py
23 -1.203971 3 C s 40 -0.903609 4 C py
57 0.905529 6 C py 10 -0.873855 2 C py
87 0.862499 8 C py 70 0.746060 7 C s
41 0.722792 4 C pz 102 0.694973 9 C py
Vector 109 Occ=0.000000D+00 E= 7.140937D-01
MO Center= -4.2D-02, -1.1D-01, 6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.884747 7 C py 87 0.862219 8 C py
57 0.839819 6 C py 102 0.772413 9 C py
213 0.721991 19 N py 55 0.641071 6 C s
85 0.640393 8 C s 111 0.613371 10 H s
25 -0.598532 3 C py 11 0.538082 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183610D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.669561 8 C pz 24 1.570124 3 C px
56 -1.482366 6 C px 41 1.150534 4 C pz
11 -1.008753 2 C pz 26 0.981024 3 C pz
124 0.971463 13 N pz 85 -0.908056 8 C s
55 0.893138 6 C s 58 0.808474 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191500D-01
MO Center= -7.3D-01, 4.4D-02, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.607219 3 C s 39 -2.729802 4 C px
11 2.109350 2 C pz 86 -1.999078 8 C px
70 -1.871866 7 C s 9 1.856056 2 C px
73 -1.849572 7 C pz 55 1.663483 6 C s
85 1.655540 8 C s 58 1.578490 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336165D-01
MO Center= 4.7D-01, -5.7D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.213223 6 C s 85 -2.213284 8 C s
71 1.767834 7 C px 8 -1.576616 2 C s
38 1.576503 4 C s 88 1.391068 8 C pz
24 1.133048 3 C px 73 1.094245 7 C pz
124 -1.097322 13 N pz 56 1.043132 6 C px
Vector 113 Occ=0.000000D+00 E= 7.577557D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.530824 6 C s 85 1.525033 8 C s
11 1.253392 2 C pz 39 -1.092097 4 C px
26 -1.068103 3 C pz 211 0.914708 19 N s
70 -0.884692 7 C s 102 -0.832821 9 C py
124 0.816163 13 N pz 111 -0.774959 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600005D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.718805 2 C px 55 1.699868 6 C s
85 -1.704955 8 C s 212 1.307120 19 N px
41 1.284204 4 C pz 121 1.273082 13 N s
166 -1.271549 16 N s 39 1.259022 4 C px
2 -1.154376 1 H s 49 1.156834 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863304D-01
MO Center= 6.5D-02, 1.4D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.240620 2 C pz 55 2.201431 6 C s
85 2.201829 8 C s 39 -2.153702 4 C px
26 -1.791861 3 C pz 211 1.425503 19 N s
2 -1.259432 1 H s 49 -1.259433 5 H s
86 -1.231150 8 C px 58 1.193363 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991639D-01
MO Center= 6.1D-01, -4.5D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.790427 3 C px 55 0.684072 6 C s
85 -0.682385 8 C s 121 -0.662924 13 N s
166 0.664431 16 N s 11 -0.576778 2 C pz
183 0.553292 17 O py 153 0.548652 15 O py
198 -0.547091 18 O py 138 -0.520987 14 O py
Vector 117 Occ=0.000000D+00 E= 8.116133D-01
MO Center= 3.2D-01, -9.6D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.767044 3 C s 39 -1.656904 4 C px
86 -1.636476 8 C px 73 -1.571516 7 C pz
11 1.308224 2 C pz 58 1.263804 6 C pz
56 1.208509 6 C px 70 -1.181982 7 C s
26 -1.153642 3 C pz 9 1.068310 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236841D-01
MO Center= 8.2D-02, 2.8D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.912462 3 C s 70 -1.841259 7 C s
56 1.242477 6 C px 88 -1.221404 8 C pz
9 1.024045 2 C px 41 -0.946378 4 C pz
111 0.884208 10 H s 73 -0.696232 7 C pz
211 0.603671 19 N s 242 -0.557034 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436196D-01
MO Center= 6.0D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.141612 3 C px 55 1.921297 6 C s
85 -1.921206 8 C s 41 1.748590 4 C pz
9 1.651093 2 C px 26 1.325042 3 C pz
8 -1.299362 2 C s 38 1.298307 4 C s
124 -1.014423 13 N pz 167 -0.943002 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573853D-01
MO Center= 2.0D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.655205 7 C s 100 -1.556782 9 C s
23 -1.214861 3 C s 88 0.930473 8 C pz
8 -0.852265 2 C s 38 -0.852722 4 C s
58 0.821431 6 C pz 56 -0.643000 6 C px
41 0.639363 4 C pz 66 -0.621971 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641552D-01
MO Center= -1.3D+00, 6.5D-02, 2.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709646 20 O py 243 -0.708773 21 O py
224 -0.580669 20 O py 239 0.580155 21 O py
55 0.331618 6 C s 85 -0.332726 8 C s
123 0.331150 13 N py 168 -0.325089 16 N py
88 -0.312030 8 C pz 56 -0.284857 6 C px
Vector 122 Occ=0.000000D+00 E= 8.775700D-01
MO Center= 2.7D-01, 6.2D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.365192 2 C s 38 -1.350716 4 C s
56 -0.848362 6 C px 88 -0.800289 8 C pz
71 -0.657918 7 C px 34 0.640967 4 C s
4 -0.637046 2 C s 121 -0.538636 13 N s
166 0.538820 16 N s 11 -0.521764 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.785882D-01
MO Center= 5.3D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.195133 7 C s 100 -1.103215 9 C s
124 -1.090506 13 N pz 23 1.064350 3 C s
136 0.914932 14 O s 168 -0.918516 16 N py
181 0.907213 17 O s 167 0.900635 16 N px
123 -0.876800 13 N py 88 0.843647 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.912711D-01
MO Center= 2.2D-01, -1.1D-02, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.216724 8 C pz 56 1.773376 6 C px
71 1.692489 7 C px 58 -1.355477 6 C pz
8 -1.197359 2 C s 38 1.195998 4 C s
11 1.091192 2 C pz 73 1.045737 7 C pz
124 -0.995830 13 N pz 168 0.988860 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920094D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.219268 3 C s 100 1.130681 9 C s
9 0.927524 2 C px 70 0.868347 7 C s
41 -0.829358 4 C pz 113 -0.813238 11 H s
115 -0.814269 12 H s 136 0.628089 14 O s
181 0.625740 17 O s 103 -0.612378 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118571D-01
MO Center= -7.8D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.640120 19 N s 23 1.360867 3 C s
85 -0.925028 8 C s 41 -0.916662 4 C pz
55 -0.919663 6 C s 226 -0.817572 20 O s
241 -0.819664 21 O s 9 0.753862 2 C px
73 0.686229 7 C pz 227 0.596682 20 O px
Vector 127 Occ=0.000000D+00 E= 9.124918D-01
MO Center= -1.4D-01, 1.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.017223 7 C px 88 2.736004 8 C pz
56 2.132598 6 C px 58 -1.859946 6 C pz
73 1.864816 7 C pz 11 1.593744 2 C pz
41 -1.576304 4 C pz 24 -1.165340 3 C px
55 1.130602 6 C s 85 -1.126835 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220385D-01
MO Center= -1.6D+00, -7.8D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.150690 19 N py 243 -0.936554 21 O py
228 -0.919911 20 O py 55 0.728466 6 C s
85 0.728310 8 C s 11 0.620008 2 C pz
239 0.533107 21 O py 224 0.527828 20 O py
25 -0.493650 3 C py 39 -0.487848 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599968D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.376876 9 C s 11 -1.001959 2 C pz
39 0.936037 4 C px 214 0.793740 19 N pz
124 0.749314 13 N pz 55 -0.722246 6 C s
85 -0.721573 8 C s 121 -0.697028 13 N s
151 0.697584 15 O s 166 -0.696955 16 N s
Vector 130 Occ=0.000000D+00 E= 9.816844D-01
MO Center= -4.8D-01, 1.7D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.917780 7 C s 86 1.627638 8 C px
39 1.592552 4 C px 26 1.450726 3 C pz
73 1.428748 7 C pz 11 -1.314691 2 C pz
58 -1.256585 6 C pz 100 -1.242297 9 C s
55 -1.218227 6 C s 85 -1.218888 8 C s
Vector 131 Occ=0.000000D+00 E= 9.910250D-01
MO Center= 3.2D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.103010 9 C s 122 0.975280 13 N px
169 -0.788579 16 N pz 226 0.782101 20 O s
241 0.782310 21 O s 11 0.766420 2 C pz
96 -0.763277 9 C s 214 -0.755258 19 N pz
39 -0.683244 4 C px 113 -0.651426 11 H s
Vector 132 Occ=0.000000D+00 E= 9.939119D-01
MO Center= 4.7D-01, -1.2D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.775322 6 C s 85 -2.773680 8 C s
71 2.002894 7 C px 73 1.238139 7 C pz
88 0.818070 8 C pz 58 -0.716048 6 C pz
51 -0.595704 6 C s 81 0.596496 8 C s
56 0.554556 6 C px 9 0.542346 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002615D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508165 2 C pz 8 1.487185 2 C s
38 -1.486418 4 C s 55 -1.365788 6 C s
85 1.364904 8 C s 39 1.224082 4 C px
2 -1.183132 1 H s 49 1.183358 5 H s
24 -1.156025 3 C px 41 -0.928566 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022234D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.456862 8 C pz 56 2.041038 6 C px
71 1.603251 7 C px 58 -1.397630 6 C pz
121 1.395895 13 N s 166 -1.393591 16 N s
8 -1.153269 2 C s 38 1.155952 4 C s
151 -1.059620 15 O s 196 1.059673 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027095D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.465383 3 C s 39 -1.100954 4 C px
58 1.084758 6 C pz 9 0.990630 2 C px
100 -0.980289 9 C s 86 -0.943963 8 C px
8 -0.793108 2 C s 38 -0.790180 4 C s
70 0.773699 7 C s 11 0.732838 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038128D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.622088 9 C s 73 2.263873 7 C pz
56 -1.808392 6 C px 23 -1.783833 3 C s
71 -1.437852 7 C px 86 1.402986 8 C px
88 1.346922 8 C pz 70 1.237492 7 C s
169 -0.930699 16 N pz 102 0.832278 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046165D+00
MO Center= 8.9D-02, 5.7D-02, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.519285 7 C px 88 2.530194 8 C pz
56 2.105503 6 C px 8 -1.892840 2 C s
38 1.892374 4 C s 73 1.565184 7 C pz
58 -1.416813 6 C pz 169 1.076609 16 N pz
122 1.018945 13 N px 41 -0.844747 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065106D+00
MO Center= 3.9D-01, -1.9D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.453907 2 C s 38 -1.459138 4 C s
121 1.360484 13 N s 166 -1.358643 16 N s
167 1.091512 16 N px 55 1.012940 6 C s
85 -1.012677 8 C s 136 -1.003865 14 O s
181 1.004363 17 O s 71 0.944724 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086702D+00
MO Center= 5.0D-01, -8.8D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.233250 7 C s 8 -3.319753 2 C s
38 -3.323124 4 C s 88 2.921329 8 C pz
56 -2.385936 6 C px 58 1.767026 6 C pz
23 1.644114 3 C s 73 -1.232379 7 C pz
100 -1.229802 9 C s 151 -1.200539 15 O s
Vector 140 Occ=0.000000D+00 E= 1.089712D+00
MO Center= -7.1D-02, -6.5D-02, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.115546 13 N s 166 -1.111190 16 N s
58 -0.870129 6 C pz 86 -0.872360 8 C px
8 -0.728382 2 C s 38 0.710849 4 C s
151 -0.674797 15 O s 196 0.668201 18 O s
41 0.622692 4 C pz 136 -0.605051 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102132D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.275801 8 C px 121 -2.217324 13 N s
166 -2.217077 16 N s 122 1.887896 13 N px
58 -1.738211 6 C pz 56 -1.604553 6 C px
169 -1.610315 16 N pz 214 1.424274 19 N pz
55 1.256277 6 C s 85 1.256580 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159657D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.338882 8 C pz 56 5.086211 6 C px
41 -4.833986 4 C pz 24 -4.347105 3 C px
9 -4.096506 2 C px 71 3.731715 7 C px
26 -2.685065 3 C pz 11 2.592977 2 C pz
73 2.315060 7 C pz 58 -1.780062 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163934D+00
MO Center= -2.6D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.767926 3 C s 85 -2.124707 8 C s
55 -2.112661 6 C s 121 1.700629 13 N s
166 1.687476 16 N s 214 1.673168 19 N pz
9 1.530291 2 C px 73 1.349284 7 C pz
41 -1.331972 4 C pz 211 -1.338419 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181342D+00
MO Center= 3.4D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.988543 7 C px 88 2.854348 8 C pz
55 2.814050 6 C s 85 -2.815918 8 C s
58 -2.710098 6 C pz 121 2.611510 13 N s
166 -2.610677 16 N s 73 1.848803 7 C pz
56 1.838166 6 C px 9 -1.730948 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184189D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.292069 3 C s 55 -0.918187 6 C s
85 -0.906245 8 C s 70 0.796028 7 C s
211 -0.779313 19 N s 219 -0.737825 19 N dyz
73 0.679356 7 C pz 214 0.671800 19 N pz
31 0.631512 3 C dyz 9 0.622526 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217617D+00
MO Center= 1.9D-01, 6.2D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.364590 13 N s 166 -2.364689 16 N s
23 2.207767 3 C s 70 1.904381 7 C s
136 1.879375 14 O s 181 1.879762 17 O s
8 -1.843699 2 C s 38 -1.846927 4 C s
73 1.677604 7 C pz 151 1.548625 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248193D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.730617 3 C px 8 4.336123 2 C s
38 -4.335987 4 C s 26 -2.925206 3 C pz
41 -1.801589 4 C pz 9 -1.772606 2 C px
212 1.573233 19 N px 55 1.002739 6 C s
85 -1.003733 8 C s 214 0.974229 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276549D+00
MO Center= -3.6D-02, 7.7D-03, 5.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.467083 6 C s 85 2.468112 8 C s
39 2.266876 4 C px 56 -2.027203 6 C px
86 -1.987774 8 C px 121 1.966359 13 N s
166 -1.966882 16 N s 11 1.819853 2 C pz
9 1.455561 2 C px 8 -1.359611 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287624D+00
MO Center= -1.1D+00, 4.6D-03, 1.8D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.197827 8 C px 8 1.119637 2 C s
38 -1.119643 4 C s 121 -0.983236 13 N s
166 0.982759 16 N s 58 0.930598 6 C pz
39 -0.892716 4 C px 56 0.832532 6 C px
55 0.781895 6 C s 85 -0.782834 8 C s
Vector 150 Occ=0.000000D+00 E= 1.298061D+00
MO Center= 1.4D-01, 7.5D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.145195 9 C s 211 -2.574439 19 N s
23 2.257346 3 C s 26 1.981200 3 C pz
73 1.959882 7 C pz 151 1.257570 15 O s
196 1.257651 18 O s 24 -1.220286 3 C px
71 -1.216379 7 C px 214 1.217835 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320395D+00
MO Center= 2.9D-01, 2.7D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.522302 19 N s 26 -1.912415 3 C pz
39 -1.230908 4 C px 24 1.179226 3 C px
11 1.034255 2 C pz 9 0.692353 2 C px
88 -0.656896 8 C pz 56 0.623764 6 C px
226 -0.619560 20 O s 241 -0.619513 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332601D+00
MO Center= 2.5D-01, 7.5D-02, -4.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.987498 2 C s 38 -2.988946 4 C s
24 -1.804523 3 C px 56 -1.525904 6 C px
88 -1.425218 8 C pz 166 -1.298109 16 N s
55 1.287270 6 C s 121 1.292176 13 N s
85 -1.280858 8 C s 26 -1.119283 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335763D+00
MO Center= 6.6D-01, -6.7D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.552658 7 C s 55 -1.580374 6 C s
85 -1.583385 8 C s 121 1.528828 13 N s
166 1.522240 16 N s 136 -1.446615 14 O s
181 -1.447832 17 O s 88 1.153944 8 C pz
100 0.999371 9 C s 58 0.906008 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341676D+00
MO Center= -6.6D-01, 6.1D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.969969 2 C s 38 -0.970396 4 C s
58 0.740882 6 C pz 86 0.627877 8 C px
43 0.588486 4 C dxy 28 -0.572380 3 C dxy
13 0.556913 2 C dxy 24 -0.428011 3 C px
216 0.410781 19 N dxy 75 0.391478 7 C dxy
Vector 155 Occ=0.000000D+00 E= 1.382416D+00
MO Center= -1.7D-01, 6.2D-02, 2.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.334919 7 C s 26 -4.100637 3 C pz
211 3.659620 19 N s 56 -2.997068 6 C px
24 2.539207 3 C px 73 2.525260 7 C pz
88 2.296806 8 C pz 8 -2.162653 2 C s
38 -2.156783 4 C s 86 2.145929 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393706D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.851665 2 C s 38 -3.854228 4 C s
24 -3.043908 3 C px 136 1.931759 14 O s
181 -1.932587 17 O s 9 -1.878783 2 C px
26 -1.887496 3 C pz 121 -1.845990 13 N s
166 1.843159 16 N s 58 1.622944 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433228D+00
MO Center= 4.5D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.775055 8 C px 58 3.264197 6 C pz
151 -2.451054 15 O s 196 2.451767 18 O s
8 2.248809 2 C s 38 -2.248227 4 C s
122 2.038208 13 N px 56 1.936521 6 C px
169 1.868364 16 N pz 39 -1.831404 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456698D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.258672 3 C s 211 -3.230124 19 N s
226 2.839155 20 O s 241 2.838351 21 O s
100 -2.555376 9 C s 9 1.782399 2 C px
41 -1.691927 4 C pz 73 -1.641387 7 C pz
8 -1.563674 2 C s 38 -1.562066 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493429D+00
MO Center= 2.9D-01, 1.1D-03, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323102 8 C pz 124 -2.914095 13 N pz
136 2.823140 14 O s 181 -2.822837 17 O s
58 -2.596418 6 C pz 8 -2.533010 2 C s
38 2.532771 4 C s 167 -2.515919 16 N px
56 2.405074 6 C px 151 -2.366198 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503431D+00
MO Center= 5.8D-01, 6.7D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.246154 9 C s 73 3.114590 7 C pz
70 -2.875986 7 C s 136 -2.732817 14 O s
181 -2.731877 17 O s 58 -2.523639 6 C pz
86 1.947140 8 C px 71 -1.935487 7 C px
167 -1.826988 16 N px 88 -1.736454 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541233D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.838085 7 C s 56 -3.474307 6 C px
88 2.964964 8 C pz 73 2.361758 7 C pz
151 -2.328003 15 O s 196 -2.327569 18 O s
55 -2.135463 6 C s 85 -2.134954 8 C s
124 -2.026005 13 N pz 86 1.823779 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565189D+00
MO Center= -1.5D-01, -7.1D-02, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.680387 3 C s 100 1.896865 9 C s
211 -1.870735 19 N s 8 -1.530782 2 C s
38 -1.529906 4 C s 226 1.263898 20 O s
241 1.263101 21 O s 70 -1.175512 7 C s
73 1.089954 7 C pz 26 -0.871273 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595852D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.991733 3 C px 212 -5.163462 19 N px
8 -5.028141 2 C s 38 5.021799 4 C s
226 4.696380 20 O s 241 -4.697841 21 O s
26 3.705476 3 C pz 214 -3.193445 19 N pz
9 2.278119 2 C px 41 2.175312 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603522D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.897639 4 C s 8 0.876389 2 C s
249 -0.804726 21 O dyz 231 0.691308 20 O dxy
25 -0.655035 3 C py 88 -0.590988 8 C pz
23 -0.582567 3 C s 136 -0.537491 14 O s
181 -0.540080 17 O s 31 -0.487653 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616868D+00
MO Center= 7.6D-02, 4.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.754890 2 C s 38 4.752982 4 C s
55 -4.222347 6 C s 85 -4.220674 8 C s
23 -3.737755 3 C s 58 -2.954781 6 C pz
11 -2.708339 2 C pz 39 2.699173 4 C px
86 2.406484 8 C px 26 2.002444 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619656D+00
MO Center= 6.9D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.056319 3 C px 38 0.935804 4 C s
8 -0.906861 2 C s 26 0.662184 3 C pz
212 -0.520995 19 N px 71 0.477943 7 C px
44 -0.363090 4 C dxz 156 -0.348809 15 O dxy
9 0.342580 2 C px 41 0.323938 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625925D+00
MO Center= 9.2D-02, 3.3D-02, -1.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.727661 19 N s 55 1.571799 6 C s
85 1.570816 8 C s 73 -1.426464 7 C pz
100 -1.357308 9 C s 70 -1.242474 7 C s
136 -1.105732 14 O s 181 -1.105567 17 O s
23 1.007864 3 C s 86 -0.943809 8 C px
Vector 168 Occ=0.000000D+00 E= 1.649591D+00
MO Center= -3.8D-01, -2.1D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.206099 3 C px 8 -1.438581 2 C s
38 1.440758 4 C s 26 1.365299 3 C pz
41 1.070387 4 C pz 121 -0.813888 13 N s
166 0.812952 16 N s 11 -0.807535 2 C pz
212 -0.807842 19 N px 9 0.795584 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661251D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.829749 6 C px 88 1.661371 8 C pz
71 1.594877 7 C px 181 -1.120329 17 O s
136 1.084014 14 O s 169 1.079272 16 N pz
196 0.965708 18 O s 166 0.956651 16 N s
124 -0.913936 13 N pz 151 -0.918183 15 O s
Vector 170 Occ=0.000000D+00 E= 1.661725D+00
MO Center= 4.1D-01, -6.7D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.702567 7 C pz 100 4.159122 9 C s
71 -2.882926 7 C px 85 -2.885675 8 C s
55 -2.853790 6 C s 86 2.776443 8 C px
58 -2.222631 6 C pz 70 1.778616 7 C s
56 -1.631541 6 C px 38 1.384124 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687560D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.223809 6 C s 85 -4.223538 8 C s
8 3.922134 2 C s 38 3.921398 4 C s
70 3.613440 7 C s 23 -3.261239 3 C s
39 2.601890 4 C px 11 -2.438473 2 C pz
73 2.261783 7 C pz 26 2.198084 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705382D+00
MO Center= -1.8D+00, 6.5D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194588 21 O dyz 231 1.143132 20 O dxy
234 -0.377701 20 O dyz 56 0.321443 6 C px
88 0.320801 8 C pz 121 -0.199767 13 N s
166 0.199671 16 N s 8 -0.192675 2 C s
38 0.193278 4 C s 71 0.179790 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723282D+00
MO Center= 6.0D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.278756 3 C px 41 1.057476 4 C pz
9 0.881305 2 C px 212 -0.850646 19 N px
26 0.793716 3 C pz 226 0.788531 20 O s
241 -0.785287 21 O s 88 -0.745440 8 C pz
55 0.629417 6 C s 85 -0.620268 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725192D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.275446 7 C s 56 -1.937429 6 C px
88 1.616732 8 C pz 73 1.552374 7 C pz
211 1.513842 19 N s 55 -1.274452 6 C s
85 -1.277732 8 C s 86 1.089384 8 C px
71 -0.954638 7 C px 23 -0.796519 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738167D+00
MO Center= 3.3D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.470267 7 C px 212 1.189071 19 N px
226 -1.187438 20 O s 241 1.187320 21 O s
24 -1.067802 3 C px 58 -0.962075 6 C pz
151 -0.961468 15 O s 196 0.960566 18 O s
136 0.929957 14 O s 181 -0.929818 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770837D+00
MO Center= -5.1D-01, 1.0D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.852735 4 C s 8 2.784470 2 C s
24 -1.930034 3 C px 58 1.439792 6 C pz
86 1.410454 8 C px 26 -1.235033 3 C pz
55 1.079550 6 C s 39 -1.052729 4 C px
85 -1.039845 8 C s 9 -0.966631 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771595D+00
MO Center= 6.5D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.762484 3 C s 100 2.662913 9 C s
70 -2.360801 7 C s 8 -2.300080 2 C s
38 -2.210796 4 C s 26 -1.937849 3 C pz
39 -1.822015 4 C px 11 1.525253 2 C pz
85 1.352178 8 C s 55 1.321030 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801863D+00
MO Center= 4.5D-02, 1.9D-02, -8.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.516786 2 C s 38 7.522758 4 C s
55 -7.281952 6 C s 85 -7.292113 8 C s
23 -6.676553 3 C s 26 5.408149 3 C pz
39 5.217629 4 C px 73 5.164912 7 C pz
11 -4.767148 2 C pz 70 4.223253 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804304D+00
MO Center= 1.9D-01, 4.2D-02, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.579241 7 C px 58 -1.099042 6 C pz
55 1.089783 6 C s 121 1.047766 13 N s
166 -1.041970 16 N s 85 -1.014043 8 C s
86 -0.950094 8 C px 73 0.938292 7 C pz
8 -0.683249 2 C s 88 0.628380 8 C pz
Vector 180 Occ=0.000000D+00 E= 1.809634D+00
MO Center= -8.4D-01, -2.4D-02, 1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.458755 2 C s 38 3.462364 4 C s
23 -3.209690 3 C s 55 -3.178278 6 C s
85 -3.181540 8 C s 70 2.708649 7 C s
39 2.305478 4 C px 86 2.243144 8 C px
73 2.229960 7 C pz 58 -2.105705 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.835063D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.466053 6 C pz 71 -3.418684 7 C px
88 -3.194981 8 C pz 86 2.276926 8 C px
121 -2.282469 13 N s 166 2.281619 16 N s
73 -2.116951 7 C pz 8 2.023390 2 C s
38 -2.027387 4 C s 56 -1.841641 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839587D+00
MO Center= -1.2D+00, 5.8D-02, 1.9D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.038984 19 N s 23 2.932351 3 C s
55 2.578751 6 C s 85 2.577509 8 C s
73 -2.512509 7 C pz 70 -2.212036 7 C s
8 -2.139178 2 C s 38 -2.136870 4 C s
86 -2.134774 8 C px 58 1.941149 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842954D+00
MO Center= -1.0D-01, 1.5D-02, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.943039 7 C s 8 2.658204 2 C s
38 2.656975 4 C s 23 -2.577992 3 C s
55 -2.544785 6 C s 85 -2.544147 8 C s
86 1.915999 8 C px 39 1.889538 4 C px
73 1.847245 7 C pz 58 -1.739003 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853349D+00
MO Center= 4.6D-01, 4.3D-02, -7.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.030703 7 C pz 70 2.709215 7 C s
86 2.693359 8 C px 121 -2.609714 13 N s
166 -2.607487 16 N s 100 2.102967 9 C s
56 -2.029858 6 C px 58 -2.008799 6 C pz
71 -1.868152 7 C px 55 -1.663268 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856481D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.215804 6 C px 121 -2.090603 13 N s
166 2.094876 16 N s 88 1.874499 8 C pz
71 1.725971 7 C px 86 1.189165 8 C px
9 -1.090768 2 C px 73 1.063589 7 C pz
41 -0.920937 4 C pz 24 -0.841445 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899700D+00
MO Center= -1.5D-01, 3.8D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.447378 6 C px 88 1.346275 8 C pz
71 1.153952 7 C px 9 -0.967911 2 C px
41 -0.797275 4 C pz 73 0.713221 7 C pz
169 0.701981 16 N pz 122 0.620428 13 N px
39 -0.559626 4 C px 86 0.561681 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905183D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.724210 7 C s 211 1.242342 19 N s
56 -1.194566 6 C px 26 -1.066430 3 C pz
88 1.031178 8 C pz 8 -0.805951 2 C s
38 -0.806078 4 C s 41 0.690673 4 C pz
24 0.666711 3 C px 122 0.633531 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947493D+00
MO Center= 2.3D-01, 1.4D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.680914 7 C s 73 3.665415 7 C pz
56 -3.310808 6 C px 86 3.110904 8 C px
100 2.495547 9 C s 71 -2.276483 7 C px
169 -2.183379 16 N pz 88 2.165944 8 C pz
23 -2.053080 3 C s 58 -1.806537 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960606D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.242581 16 N px 8 2.123726 2 C s
38 -2.125953 4 C s 124 1.972759 13 N pz
136 -1.978266 14 O s 181 1.979857 17 O s
58 1.716442 6 C pz 86 1.442279 8 C px
122 1.227658 13 N px 24 -1.211801 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969346D+00
MO Center= -5.8D-01, 5.4D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.411441 7 C s 23 -1.953137 3 C s
214 -1.631510 19 N pz 88 1.496025 8 C pz
167 1.261476 16 N px 56 -1.163108 6 C px
124 -1.075423 13 N pz 136 1.032922 14 O s
181 1.029162 17 O s 8 -1.005115 2 C s
Vector 191 Occ=0.000000D+00 E= 1.984949D+00
MO Center= 4.2D-02, 2.8D-02, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.870918 15 O s 196 -1.871502 18 O s
169 -1.861308 16 N pz 212 -1.853051 19 N px
226 1.525528 20 O s 241 -1.526177 21 O s
122 -1.370085 13 N px 124 1.317239 13 N pz
55 1.235373 6 C s 85 -1.236340 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995457D+00
MO Center= 3.4D-01, -6.9D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.742331 13 N pz 136 -2.395759 14 O s
167 -2.407522 16 N px 181 -2.394480 17 O s
23 -2.157413 3 C s 70 -2.044256 7 C s
151 1.894108 15 O s 196 1.892242 18 O s
168 1.694612 16 N py 8 1.615252 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024302D+00
MO Center= 2.2D-01, 1.4D-02, -3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 0.843422 19 N px 90 0.809815 8 C dxy
55 0.780908 6 C s 63 0.780775 6 C dyz
85 -0.780135 8 C s 226 -0.678979 20 O s
241 0.679444 21 O s 8 0.671345 2 C s
38 -0.671058 4 C s 16 -0.574907 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033685D+00
MO Center= -8.6D-01, 4.2D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.698043 19 N px 24 4.591248 3 C px
8 -3.661124 2 C s 38 3.660467 4 C s
226 3.610211 20 O s 241 -3.611047 21 O s
214 -2.905750 19 N pz 26 2.840726 3 C pz
9 2.225360 2 C px 41 1.932219 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050547D+00
MO Center= -1.4D-02, -1.4D-02, 2.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.603585 2 C s 38 2.607484 4 C s
58 -2.491706 6 C pz 55 -2.396326 6 C s
85 -2.395044 8 C s 73 2.177494 7 C pz
86 2.151849 8 C px 100 2.100916 9 C s
23 -1.949296 3 C s 71 -1.340713 7 C px
Vector 196 Occ=0.000000D+00 E= 2.064996D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.876643 3 C dyz 246 0.701317 21 O dxy
26 0.640303 3 C pz 234 -0.606229 20 O dyz
13 -0.562407 2 C dxy 73 0.554510 7 C pz
214 0.556183 19 N pz 70 0.534171 7 C s
100 0.508464 9 C s 28 -0.505606 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084691D+00
MO Center= 2.4D-01, 8.5D-05, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.915235 2 C s 38 -2.914113 4 C s
212 2.225746 19 N px 24 -2.190587 3 C px
71 -1.773403 7 C px 56 -1.712030 6 C px
88 -1.692580 8 C pz 226 -1.577662 20 O s
241 1.578317 21 O s 214 1.376499 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107327D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.517827 7 C pz 70 3.383168 7 C s
100 2.492786 9 C s 55 -2.457859 6 C s
85 -2.456740 8 C s 86 2.403444 8 C px
71 -2.174814 7 C px 56 -2.040349 6 C px
121 -2.013510 13 N s 166 -2.013806 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124764D+00
MO Center= 2.4D-01, -1.0D-02, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.638162 7 C s 100 -0.598368 9 C s
63 -0.527911 6 C dyz 16 -0.518136 2 C dyz
107 -0.509413 9 C dyy 43 0.503004 4 C dxy
90 0.500798 8 C dxy 110 0.482118 10 H s
246 0.480733 21 O dxy 85 -0.466656 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146514D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.725322 7 C px 88 2.152233 8 C pz
55 1.915141 6 C s 85 -1.915111 8 C s
56 1.729697 6 C px 8 -1.717069 2 C s
38 1.716246 4 C s 73 1.685830 7 C pz
58 -1.350965 6 C pz 28 0.844178 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172382D+00
MO Center= 4.8D-01, -1.0D-02, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.741795 7 C s 55 -2.051887 6 C s
85 -2.051888 8 C s 73 1.828128 7 C pz
56 -1.352791 6 C px 100 1.201267 9 C s
71 -1.134317 7 C px 88 1.065651 8 C pz
23 -1.055606 3 C s 86 0.912265 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232227D+00
MO Center= 8.3D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.918169 19 N s 70 0.859859 7 C s
108 -0.840364 9 C dyz 78 -0.642755 7 C dyz
26 0.629201 3 C pz 100 -0.597812 9 C s
105 0.447958 9 C dxy 110 0.440922 10 H s
169 -0.429533 16 N pz 75 0.412448 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234788D+00
MO Center= 2.1D-01, 4.1D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.391105 6 C px 121 -2.228135 13 N s
166 2.228524 16 N s 86 1.904297 8 C px
88 1.720604 8 C pz 71 1.592439 7 C px
55 0.997367 6 C s 85 -0.997924 8 C s
73 0.984465 7 C pz 58 0.936907 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279067D+00
MO Center= 7.0D-01, 5.3D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.632139 2 C s 38 -3.623189 4 C s
71 -3.607581 7 C px 88 -3.427513 8 C pz
58 2.793306 6 C pz 56 -2.432350 6 C px
73 -2.230208 7 C pz 55 -2.079224 6 C s
85 2.073278 8 C s 121 -1.722806 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301164D+00
MO Center= -5.2D-01, 2.5D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.469828 2 C s 38 5.474592 4 C s
211 -4.429581 19 N s 26 4.338055 3 C pz
55 -3.320388 6 C s 85 -3.323537 8 C s
39 3.232080 4 C px 11 -3.180607 2 C pz
23 -2.814024 3 C s 24 -2.679823 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329228D+00
MO Center= 5.1D-01, -6.8D-02, -8.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.198081 13 N s 166 1.198006 16 N s
56 1.126446 6 C px 86 1.114930 8 C px
9 -0.906498 2 C px 24 -0.859839 3 C px
71 0.848349 7 C px 41 -0.792531 4 C pz
8 0.720019 2 C s 38 -0.721850 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343042D+00
MO Center= -1.1D-01, 6.3D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.655679 19 N s 26 1.634336 3 C pz
70 1.635393 7 C s 23 -1.243886 3 C s
9 -1.044398 2 C px 24 -1.013016 3 C px
39 0.922835 4 C px 8 0.856060 2 C s
38 0.855620 4 C s 214 0.713326 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376172D+00
MO Center= -1.1D+00, 3.3D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.445422 7 C s 219 -1.061293 19 N dyz
246 0.758906 21 O dxy 31 -0.719622 3 C dyz
231 -0.703059 20 O dxy 211 -0.692229 19 N s
26 0.672145 3 C pz 56 -0.675140 6 C px
216 0.673839 19 N dxy 9 -0.651995 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413146D+00
MO Center= 5.7D-01, 9.9D-03, -9.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.911366 7 C s 121 -2.800459 13 N s
166 -2.796395 16 N s 86 2.155975 8 C px
211 2.101492 19 N s 26 -1.893609 3 C pz
56 -1.846809 6 C px 122 1.603158 13 N px
58 -1.486808 6 C pz 169 -1.444657 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415456D+00
MO Center= -2.4D-01, 4.0D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.039250 2 C s 38 -2.041310 4 C s
24 -1.828344 3 C px 121 1.625301 13 N s
166 -1.631649 16 N s 86 -1.348056 8 C px
56 -1.289435 6 C px 122 -1.223853 13 N px
26 -1.134683 3 C pz 169 -1.128804 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463777D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.276610 13 N s 166 1.276683 16 N s
86 1.230880 8 C px 58 1.111469 6 C pz
24 1.033180 3 C px 41 0.886332 4 C pz
11 -0.781078 2 C pz 55 0.651113 6 C s
85 -0.652053 8 C s 26 0.639756 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493634D+00
MO Center= 1.9D-01, -1.4D-02, -3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.622865 7 C s 88 1.493639 8 C pz
56 -1.315479 6 C px 211 -0.984469 19 N s
8 -0.937516 2 C s 38 -0.938769 4 C s
73 0.886061 7 C pz 167 0.798016 16 N px
214 0.772527 19 N pz 124 -0.763216 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514852D+00
MO Center= 2.5D-03, 9.5D-03, -1.4D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.342238 6 C s 85 -2.343768 8 C s
8 2.095413 2 C s 38 -2.096172 4 C s
88 -1.617830 8 C pz 56 -1.568808 6 C px
41 1.181452 4 C pz 11 -1.156503 2 C pz
169 -1.053002 16 N pz 121 1.029998 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523442D+00
MO Center= 5.7D-01, -5.3D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803482 7 C s 56 -2.132590 6 C px
73 1.708958 7 C pz 88 1.679546 8 C pz
55 -1.549834 6 C s 85 -1.547653 8 C s
86 1.424518 8 C px 71 -1.060082 7 C px
169 -0.691790 16 N pz 26 -0.654171 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536065D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.674540 3 C px 71 -1.494613 7 C px
55 -1.430415 6 C s 85 1.430428 8 C s
41 1.240800 4 C pz 9 1.221861 2 C px
88 -1.200309 8 C pz 26 1.036155 3 C pz
58 0.997767 6 C pz 8 -0.969936 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554661D+00
MO Center= 3.4D-01, -3.2D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.844065 3 C px 9 1.425049 2 C px
41 1.416350 4 C pz 8 -1.279404 2 C s
38 1.280102 4 C s 55 1.165269 6 C s
85 -1.165475 8 C s 86 -1.164869 8 C px
26 1.141095 3 C pz 56 -1.115270 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581614D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313150 19 N dxy 8 -1.142680 2 C s
38 1.139960 4 C s 246 1.013561 21 O dxy
234 0.947344 20 O dyz 219 0.810919 19 N dyz
24 0.694840 3 C px 28 -0.614727 3 C dxy
46 -0.552747 4 C dyz 55 -0.521565 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595196D+00
MO Center= -6.0D-01, 2.5D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.707266 3 C s 214 2.028030 19 N pz
26 1.394704 3 C pz 41 -1.360017 4 C pz
56 1.348157 6 C px 212 -1.252950 19 N px
211 -1.221200 19 N s 9 1.189357 2 C px
88 -1.151157 8 C pz 73 -1.017407 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621438D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.192762 7 C s 23 4.073290 3 C s
8 -3.055271 2 C s 38 -3.056526 4 C s
56 -2.285158 6 C px 88 2.229567 8 C pz
73 1.981949 7 C pz 26 -1.671022 3 C pz
55 -1.670404 6 C s 85 -1.671025 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688625D+00
MO Center= 4.0D-03, 1.0D-01, 8.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.163360 2 C s 38 -6.162269 4 C s
24 -3.705327 3 C px 55 3.068317 6 C s
85 -3.068734 8 C s 26 -2.291837 3 C pz
58 2.300773 6 C pz 39 -2.160459 4 C px
86 2.110149 8 C px 9 -1.796905 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714419D+00
MO Center= 1.4D-01, 3.1D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.103269 6 C s 85 4.101763 8 C s
70 -3.961419 7 C s 23 3.333335 3 C s
8 -2.881854 2 C s 38 -2.884470 4 C s
121 2.522360 13 N s 166 2.522136 16 N s
73 -2.139345 7 C pz 39 -2.074775 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740131D+00
MO Center= 7.7D-01, -2.7D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.603262 13 N s 166 -3.604364 16 N s
151 -2.506927 15 O s 196 2.507626 18 O s
8 -1.709289 2 C s 38 1.706913 4 C s
136 -1.307579 14 O s 181 1.308209 17 O s
24 1.217069 3 C px 154 -1.068659 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757584D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.428640 19 N s 55 3.277708 6 C s
85 3.278106 8 C s 8 -2.755094 2 C s
38 -2.755677 4 C s 136 2.119112 14 O s
181 2.117968 17 O s 121 -2.092399 13 N s
166 -2.090492 16 N s 70 -1.960242 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765411D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.638851 15 O s 196 2.636483 18 O s
211 1.899056 19 N s 8 -1.866998 2 C s
38 -1.869005 4 C s 124 1.583843 13 N pz
121 -1.365108 13 N s 166 -1.363535 16 N s
199 1.262194 18 O pz 168 1.230397 16 N py
Vector 225 Occ=0.000000D+00 E= 2.774044D+00
MO Center= -1.4D+00, 3.2D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.407706 19 N px 226 -3.380994 20 O s
241 3.383248 21 O s 214 2.107469 19 N pz
242 1.825228 21 O px 229 1.689332 20 O pz
24 -1.219871 3 C px 232 -0.986436 20 O dxz
245 0.967135 21 O dxx 196 -0.950231 18 O s
Vector 226 Occ=0.000000D+00 E= 2.783097D+00
MO Center= 1.9D-01, 9.7D-02, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.256235 14 O s 181 -2.256313 17 O s
8 2.148928 2 C s 38 -2.146339 4 C s
212 1.741713 19 N px 124 -1.648085 13 N pz
151 -1.621985 15 O s 196 1.621400 18 O s
226 -1.564890 20 O s 241 1.565408 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812920D+00
MO Center= -6.1D-01, 1.5D-02, 9.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.745596 3 C s 70 -5.287488 7 C s
55 5.025218 6 C s 85 5.025511 8 C s
211 -4.505088 19 N s 8 -4.308583 2 C s
38 -4.308718 4 C s 73 -2.465808 7 C pz
86 -2.211518 8 C px 39 -2.191100 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876273D+00
MO Center= 3.4D-01, 2.2D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.094516 3 C s 8 -4.534160 2 C s
38 -4.534795 4 C s 55 3.522392 6 C s
85 3.521894 8 C s 39 -2.490341 4 C px
11 2.229742 2 C pz 58 2.230403 6 C pz
86 -2.122607 8 C px 70 -2.029535 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897641D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.579272 2 C s 38 -1.586707 4 C s
24 -0.978113 3 C px 172 0.897680 16 N dxz
212 0.813564 19 N px 55 0.799309 6 C s
85 -0.788805 8 C s 129 0.791815 13 N dyz
171 0.768797 16 N dxy 88 -0.730421 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900356D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.793968 6 C s 85 5.795590 8 C s
70 -5.447982 7 C s 8 -4.617305 2 C s
38 -4.614397 4 C s 23 3.802814 3 C s
39 -3.090295 4 C px 73 -3.005073 7 C pz
11 2.853208 2 C pz 26 -2.801859 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998461D+00
MO Center= -1.9D-01, 5.4D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.724991 2 C s 38 -1.724874 4 C s
71 -1.293433 7 C px 88 -1.234959 8 C pz
58 1.008093 6 C pz 24 -0.922695 3 C px
56 -0.876342 6 C px 172 -0.813825 16 N dxz
73 -0.800154 7 C pz 91 0.692325 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007315D+00
MO Center= -1.8D-01, -3.9D-02, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.244277 7 C s 23 3.020383 3 C s
55 1.459477 6 C s 85 1.459363 8 C s
56 1.377695 6 C px 73 -1.205670 7 C pz
211 -1.130304 19 N s 217 -1.084114 19 N dxz
86 -1.067511 8 C px 9 1.048950 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075800D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305155 3 C px 41 1.280023 4 C pz
9 1.192932 2 C px 88 -1.191452 8 C pz
91 1.088290 8 C dxz 56 -1.081655 6 C px
71 -1.076606 7 C px 44 1.056086 4 C dxz
26 0.807458 3 C pz 73 -0.665898 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272628D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911324 2 C s 38 2.911229 4 C s
23 -2.771268 3 C s 55 -2.701448 6 C s
85 -2.701495 8 C s 70 2.084747 7 C s
39 1.650523 4 C px 73 1.654490 7 C pz
86 1.609752 8 C px 11 -1.474896 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546652D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.751366 20 O s 241 2.750362 21 O s
136 2.634432 14 O s 181 2.634165 17 O s
151 1.530963 15 O s 196 1.531320 18 O s
55 -1.263944 6 C s 85 -1.264125 8 C s
211 -1.237907 19 N s 214 -1.242041 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588091D+00
MO Center= 6.9D-01, -9.6D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.091037 15 O s 196 -3.092700 18 O s
136 2.933545 14 O s 181 -2.934236 17 O s
121 -1.678509 13 N s 166 1.679233 16 N s
122 -1.450837 13 N px 169 -1.237610 16 N pz
86 -0.927629 8 C px 58 -0.921654 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639281D+00
MO Center= -2.4D-01, -2.0D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.958712 20 O s 241 2.959172 21 O s
151 -2.231439 15 O s 196 -2.230049 18 O s
136 -2.170870 14 O s 181 -2.168651 17 O s
211 -1.982636 19 N s 121 1.931761 13 N s
166 1.930582 16 N s 214 -1.100537 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720197D+00
MO Center= -4.4D-01, 3.1D-03, 7.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.908187 19 N s 226 -2.425584 20 O s
241 -2.424602 21 O s 121 1.798079 13 N s
166 1.798497 16 N s 58 1.582355 6 C pz
86 -1.421628 8 C px 8 -1.388380 2 C s
38 -1.388361 4 C s 11 1.139140 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732560D+00
MO Center= 6.2D-01, -4.5D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.379103 14 O s 181 -4.389869 17 O s
151 -4.180335 15 O s 196 4.190837 18 O s
124 -2.593033 13 N pz 167 -2.176217 16 N px
168 1.664740 16 N py 123 -1.554086 13 N py
169 1.296553 16 N pz 182 -1.240509 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752080D+00
MO Center= 6.9D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.359220 15 O s 196 -4.347723 18 O s
136 4.170080 14 O s 181 4.159231 17 O s
124 -2.571007 13 N pz 167 2.040448 16 N px
168 -1.661761 16 N py 123 -1.577714 13 N py
169 -1.489451 16 N pz 182 1.183346 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802380D+00
MO Center= 1.4D-01, -9.5D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.135603 20 O s 241 -3.136302 21 O s
121 3.110994 13 N s 166 -3.111181 16 N s
86 -2.411269 8 C px 212 -2.290845 19 N px
56 -1.967165 6 C px 24 1.879991 3 C px
58 -1.714763 6 C pz 8 -1.697011 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847983D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.936768 19 N s 26 -3.030169 3 C pz
121 -2.019265 13 N s 166 -2.016783 16 N s
214 -1.950198 19 N pz 86 1.927572 8 C px
70 1.908506 7 C s 24 1.875177 3 C px
56 -1.693799 6 C px 73 1.645952 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881163D+00
MO Center= -1.3D+00, 5.9D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.929132 20 O s 241 -6.930654 21 O s
212 -5.100338 19 N px 24 3.886768 3 C px
214 -3.153710 19 N pz 26 2.406493 3 C pz
242 -2.302597 21 O px 229 -2.177109 20 O pz
41 2.144725 4 C pz 9 1.925586 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958253D+00
MO Center= -5.0D-02, 2.0D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344148 7 C s 4 1.315172 2 C s
34 1.315191 4 C s 51 1.142437 6 C s
81 1.142404 8 C s 19 1.130255 3 C s
77 -0.832677 7 C dyy 74 -0.796687 7 C dxx
79 -0.789719 7 C dzz 15 -0.785359 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007928D+00
MO Center= -2.1D-01, 1.7D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.756186 2 C s 34 -1.755243 4 C s
12 -1.159035 2 C dxx 47 1.123711 4 C dzz
51 -1.114338 6 C s 81 1.113938 8 C s
42 1.104398 4 C dxx 15 -1.084511 2 C dyy
45 1.083995 4 C dyy 17 -1.070378 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016239D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830947 7 C s 19 -1.384442 3 C s
74 -1.145495 7 C dxx 79 -1.145453 7 C dzz
77 -1.103425 7 C dyy 151 -1.022978 15 O s
196 -1.023840 18 O s 4 -0.979392 2 C s
34 -0.981031 4 C s 8 -0.928101 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171540D+00
MO Center= 1.0D+00, 1.5D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.137611 9 C s 96 2.204947 9 C s
109 -1.607065 9 C dzz 107 -1.578067 9 C dyy
104 -1.569794 9 C dxx 73 1.466053 7 C pz
56 -1.313392 6 C px 70 1.304767 7 C s
151 -1.247304 15 O s 196 -1.246945 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252920D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.884262 2 C s 38 -1.883939 4 C s
51 1.670104 6 C s 81 -1.669990 8 C s
55 1.323427 6 C s 85 -1.323412 8 C s
94 1.308567 8 C dzz 64 -1.298891 6 C dzz
59 -1.271495 6 C dxx 89 1.260125 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304438D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.980768 3 C s 19 1.730233 3 C s
8 -1.710519 2 C s 38 -1.710710 4 C s
70 1.713163 7 C s 27 -1.401526 3 C dxx
66 1.406526 7 C s 32 -1.366023 3 C dzz
26 -1.264751 3 C pz 100 -1.247755 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600150D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.181996 2 C s 23 -3.186812 3 C s
38 3.182043 4 C s 70 3.157238 7 C s
55 -3.108847 6 C s 85 -3.108786 8 C s
39 1.442556 4 C px 26 1.310069 3 C pz
11 -1.259526 2 C pz 86 1.188687 8 C px
center of mass
--------------
x = -0.03292498 y = -0.00052071 z = 0.05308916
moments of inertia (a.u.)
------------------
3461.362679711702 205.976557391794 86.352104982683
205.976557391794 6622.583178243013 -78.352124151675
86.352104982683 -78.352124151675 3358.451961961488
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 0.311526 0.366023 0.366023 -0.420519
1 0 1 0 0.036994 -0.085591 -0.085591 0.208176
1 0 0 1 -0.500614 -0.593794 -0.593794 0.686973
2 2 0 0 -77.580758 -869.426781 -869.426781 1661.272805
2 1 1 0 1.837937 52.604886 52.604886 -103.371834
2 1 0 1 -2.245429 29.893896 29.893896 -62.033220
2 0 2 0 -64.584121 -58.358038 -58.358038 52.131954
2 0 1 1 -1.787935 -20.102538 -20.102538 38.417141
2 0 0 2 -75.580798 -903.538869 -903.538869 1731.496940
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.060870 -0.052278 4.435893 -0.000016 -0.000020 0.000007
2 C 1.076987 -0.026181 2.623599 0.000009 0.000112 -0.000020
3 C -1.550176 0.077353 2.511892 -0.000002 0.000050 0.000014
4 C -2.823253 0.170901 0.210657 0.000014 0.000110 -0.000011
5 H -4.880437 0.298469 0.141536 0.000006 -0.000022 0.000017
6 C -1.398178 0.102709 -2.010670 -0.000067 -0.000178 -0.000036
7 C 1.279453 -0.008144 -2.068815 0.000048 0.000091 -0.000059
8 C 2.423735 -0.090382 0.353809 0.000050 -0.000187 0.000028
9 C 2.780381 0.099991 -4.485903 -0.000056 -0.000117 0.000086
10 H 3.131879 -1.822630 -5.210041 0.000007 0.000021 -0.000007
11 H 1.748146 1.130636 -5.961760 0.000029 0.000035 0.000003
12 H 4.631426 0.985793 -4.177762 -0.000009 0.000039 -0.000021
13 N 5.215475 -0.277810 0.636269 -0.000117 0.000046 -0.000057
14 O 6.156763 0.745201 2.517789 0.000052 0.000009 0.000025
15 O 6.385946 -1.491606 -0.987975 0.000026 0.000012 0.000017
16 N -2.902975 0.132161 -4.386270 0.000106 0.000034 0.000080
17 O -4.926487 1.305140 -4.339136 -0.000045 0.000013 -0.000036
18 O -2.060311 -1.065452 -6.213036 -0.000033 0.000015 -0.000013
19 N -3.023827 0.111691 4.896599 -0.000050 -0.000054 -0.000031
20 O -1.811033 0.035213 6.895959 0.000037 -0.000005 0.000025
21 O -5.353228 0.215055 4.704590 0.000012 -0.000002 -0.000011
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.88 |
----------------------------------------
| WALL | 0.03 | 12.90 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -884.15720494 -8.9D-07 0.00007 0.00002 0.00098 0.00333 1771.2
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 1.09133 -0.00000
2 Stretch 2 3 1.39257 -0.00000
3 Stretch 2 8 1.39705 -0.00000
4 Stretch 3 4 1.39257 -0.00001
5 Stretch 3 19 1.48355 -0.00001
6 Stretch 4 5 1.09132 -0.00001
7 Stretch 4 6 1.39705 -0.00001
8 Stretch 6 7 1.41849 0.00002
9 Stretch 6 16 1.48818 -0.00004
10 Stretch 7 8 1.41848 0.00001
11 Stretch 7 9 1.50670 -0.00007
12 Stretch 8 13 1.48818 -0.00004
13 Stretch 9 10 1.10298 -0.00001
14 Stretch 9 11 1.09808 0.00000
15 Stretch 9 12 1.09809 0.00000
16 Stretch 13 14 1.23795 0.00004
17 Stretch 13 15 1.23894 -0.00000
18 Stretch 16 17 1.23795 0.00004
19 Stretch 16 18 1.23893 -0.00001
20 Stretch 19 20 1.23811 0.00004
21 Stretch 19 21 1.23806 -0.00001
22 Bend 1 2 3 120.93596 -0.00001
23 Bend 1 2 8 120.78716 0.00001
24 Bend 2 3 4 121.43151 0.00001
25 Bend 2 3 19 119.28397 -0.00000
26 Bend 2 8 7 123.95375 -0.00001
27 Bend 2 8 13 114.94022 0.00002
28 Bend 3 2 8 118.27673 0.00000
29 Bend 3 4 5 120.93599 -0.00001
30 Bend 3 4 6 118.27648 0.00000
31 Bend 3 19 20 117.00146 -0.00001
32 Bend 3 19 21 117.00631 -0.00000
33 Bend 4 3 19 119.28226 -0.00001
34 Bend 4 6 7 123.95384 -0.00001
35 Bend 4 6 16 114.93890 0.00001
36 Bend 5 4 6 120.78739 0.00001
37 Bend 6 7 8 114.08459 0.00000
38 Bend 6 7 9 122.91677 0.00001
39 Bend 6 16 17 116.81229 0.00002
40 Bend 6 16 18 117.46197 0.00001
41 Bend 7 6 16 121.10527 0.00000
42 Bend 7 8 13 121.10405 -0.00001
43 Bend 7 9 10 110.41393 0.00002
44 Bend 7 9 11 111.12573 0.00000
45 Bend 7 9 12 111.12403 0.00000
46 Bend 8 7 9 122.91365 -0.00001
47 Bend 8 13 14 116.81235 0.00002
48 Bend 8 13 15 117.46203 0.00001
49 Bend 10 9 11 107.15396 -0.00000
50 Bend 10 9 12 107.15257 -0.00000
51 Bend 11 9 12 109.71455 -0.00002
52 Bend 14 13 15 125.69897 -0.00003
53 Bend 17 16 18 125.69902 -0.00003
54 Bend 20 19 21 125.99223 0.00001
55 Torsion 1 2 3 4 178.48367 0.00000
56 Torsion 1 2 3 19 -0.96610 -0.00001
57 Torsion 1 2 8 7 -178.61517 -0.00000
58 Torsion 1 2 8 13 1.89185 -0.00002
59 Torsion 2 3 4 5 -178.48374 -0.00000
60 Torsion 2 3 4 6 1.38082 0.00001
61 Torsion 2 3 19 20 -0.26884 0.00000
62 Torsion 2 3 19 21 179.70714 0.00001
63 Torsion 2 8 7 6 -1.05509 -0.00001
64 Torsion 2 8 7 9 175.67899 -0.00001
65 Torsion 2 8 13 14 -31.89646 0.00001
66 Torsion 2 8 13 15 146.33403 0.00001
67 Torsion 3 2 8 7 1.24871 0.00001
68 Torsion 3 2 8 13 -178.24427 -0.00001
69 Torsion 3 4 6 7 -1.25042 -0.00001
70 Torsion 3 4 6 16 178.23913 0.00001
71 Torsion 4 3 2 8 -1.38001 -0.00001
72 Torsion 4 3 19 20 -179.73057 -0.00001
73 Torsion 4 3 19 21 0.24542 -0.00000
74 Torsion 4 6 7 8 1.05597 0.00001
75 Torsion 4 6 7 9 -175.67800 0.00001
76 Torsion 4 6 16 17 31.90549 -0.00001
77 Torsion 4 6 16 18 -146.32284 -0.00001
78 Torsion 5 4 3 19 0.96604 0.00001
79 Torsion 5 4 6 7 178.61434 0.00000
80 Torsion 5 4 6 16 -1.89610 0.00002
81 Torsion 6 4 3 19 -179.16941 0.00002
82 Torsion 6 7 8 13 178.40797 0.00001
83 Torsion 6 7 9 10 -91.79131 -0.00000
84 Torsion 6 7 9 11 26.97126 0.00001
85 Torsion 6 7 9 12 149.44893 -0.00001
86 Torsion 7 6 16 17 -148.58902 0.00001
87 Torsion 7 6 16 18 33.18265 0.00001
88 Torsion 7 8 13 14 148.59473 -0.00001
89 Torsion 7 8 13 15 -33.17478 -0.00001
90 Torsion 8 2 3 19 179.17023 -0.00002
91 Torsion 8 7 6 16 -178.40345 -0.00001
92 Torsion 8 7 9 10 91.76084 0.00000
93 Torsion 8 7 9 11 -149.47659 0.00001
94 Torsion 8 7 9 12 -26.99891 -0.00001
95 Torsion 9 7 6 16 4.86258 -0.00001
96 Torsion 9 7 8 13 -4.85794 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1772.9
Time prior to 1st pass: 1773.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572028546 -1.98D+03 2.42D-05 9.46D-06 1781.2
d= 0,ls=0.0,diis 2 -884.1572053300 -2.48D-06 5.38D-06 3.72D-07 1789.9
d= 0,ls=0.0,diis 3 -884.1572050473 2.83D-07 5.16D-06 3.12D-06 1798.6
Total DFT energy = -884.157205047306
One electron energy = -3375.218565037886
Coulomb energy = 1509.909882537559
Exchange-Corr. energy = -110.755500502339
Nuclear repulsion energy = 1091.906977955360
Numeric. integr. density = 116.000017266989
Total iterative time = 25.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883510D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992327 18 O s 192 0.026896 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883508D+01
MO Center= 3.4D+00, -7.9D-01, -5.2D-01, r^2= 2.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992328 15 O s 147 0.026897 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883428D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992493 14 O s 132 0.026918 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883426D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992493 17 O s 177 0.026918 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883133D+01
MO Center= -9.6D-01, 2.0D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992480 20 O s 222 0.026812 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992481 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425758D+01
MO Center= 2.7D+00, -1.5D-01, 3.3D-01, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.990826 13 N s 161 -0.057195 16 N s
117 0.036206 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425758D+01
MO Center= -1.5D+00, 6.9D-02, -2.3D+00, r^2= 1.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.990826 16 N s 116 0.057188 13 N s
162 0.036205 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425534D+01
MO Center= -1.6D+00, 6.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= 9.4D-01, -3.0D-02, -2.8D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.903153 8 C s 50 0.410849 6 C s
81 0.048354 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001059D+01
MO Center= -3.9D-01, 3.7D-02, -8.5D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.903248 6 C s 80 -0.411059 8 C s
51 0.048312 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000539D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000118D+01
MO Center= 6.8D-01, -3.8D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992278 7 C s 66 0.053202 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979177D+00
MO Center= 5.6D-01, -1.4D-02, 1.4D+00, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.990052 2 C s 33 -0.067965 4 C s
4 0.053630 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979174D+00
MO Center= -1.5D+00, 9.0D-02, 1.2D-01, r^2= 5.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.990053 4 C s 3 0.067981 2 C s
34 0.053645 4 C s 38 -0.025489 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935492D+00
MO Center= 1.5D+00, 5.4D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053802 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152888D+00
MO Center= 7.0D-01, -5.5D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251009 13 N s 162 0.247767 16 N s
121 0.168608 13 N s 132 0.165514 14 O s
166 0.166292 16 N s 147 0.165091 15 O s
177 0.163356 17 O s 192 0.162958 18 O s
151 0.137561 15 O s 196 0.135793 18 O s
Vector 18 Occ=2.000000D+00 E=-1.152783D+00
MO Center= 6.4D-01, -5.2D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 -0.249755 16 N s 117 0.246497 13 N s
166 -0.178434 16 N s 121 0.176243 13 N s
177 -0.165330 17 O s 192 -0.165198 18 O s
132 0.163194 14 O s 147 0.163044 15 O s
181 -0.136888 17 O s 196 -0.137000 18 O s
Vector 19 Occ=2.000000D+00 E=-1.149799D+00
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352799 19 N s 211 0.241784 19 N s
222 0.232233 20 O s 237 0.232190 21 O s
226 0.189953 20 O s 241 0.189911 21 O s
206 -0.164232 19 N s 238 0.129879 21 O px
225 -0.109936 20 O pz 221 -0.105833 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915430D-01
MO Center= 6.7D-01, -5.6D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.223129 17 O s 192 -0.223600 18 O s
132 0.221147 14 O s 147 -0.221615 15 O s
196 -0.215059 18 O s 151 -0.213157 15 O s
181 0.213972 17 O s 136 0.212086 14 O s
120 0.193204 13 N pz 163 -0.159360 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914215D-01
MO Center= 7.0D-01, -6.0D-02, -1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.224124 15 O s 132 0.222675 14 O s
192 0.222133 18 O s 177 -0.220698 17 O s
151 -0.214201 15 O s 136 0.212641 14 O s
196 0.212286 18 O s 181 -0.210739 17 O s
120 0.194660 13 N pz 163 0.157450 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889467D-01
MO Center= -1.8D+00, 6.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314512 20 O s 241 -0.314532 21 O s
222 0.312675 20 O s 237 -0.312699 21 O s
208 0.277054 19 N px 210 0.171404 19 N pz
221 -0.141324 20 O s 236 0.141336 21 O s
238 -0.128407 21 O px 225 -0.118115 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677621D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184087 6 C s 81 0.184090 8 C s
19 0.176120 3 C s 66 0.176706 7 C s
4 0.161467 2 C s 34 0.161461 4 C s
55 0.130405 6 C s 85 0.130411 8 C s
23 0.124665 3 C s 50 -0.095543 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922817D-01
MO Center= -3.0D-01, 2.6D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262840 3 C s 66 -0.192490 7 C s
210 -0.163534 19 N pz 23 0.161267 3 C s
18 -0.131782 3 C s 70 -0.118548 7 C s
211 0.114692 19 N s 51 -0.110258 6 C s
81 -0.110171 8 C s 4 0.101430 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875968D-01
MO Center= 2.2D-01, -3.5D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227561 6 C s 81 -0.227606 8 C s
118 0.179544 13 N px 165 0.151705 16 N pz
4 -0.150174 2 C s 34 0.150211 4 C s
55 0.140968 6 C s 85 -0.140996 8 C s
50 -0.113471 6 C s 80 0.113493 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156190D-01
MO Center= 5.5D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243175 9 C s 100 0.230378 9 C s
66 0.184942 7 C s 70 0.169251 7 C s
95 -0.129477 9 C s 52 0.119557 6 C px
210 -0.116449 19 N pz 211 0.115440 19 N s
118 0.111296 13 N px 84 -0.107070 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835614D-01
MO Center= -2.2D-01, 4.0D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187296 19 N s 118 -0.176245 13 N px
210 -0.176073 19 N pz 82 0.171350 8 C px
22 0.164884 3 C pz 121 0.159302 13 N s
166 0.159307 16 N s 54 -0.152936 6 C pz
207 0.151562 19 N s 165 0.148516 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729413D-01
MO Center= -1.1D-01, -1.6D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235758 2 C s 34 -0.235751 4 C s
8 0.228591 2 C s 38 -0.228576 4 C s
20 0.170185 3 C px 121 -0.166097 13 N s
166 0.166098 16 N s 54 -0.160898 6 C pz
118 0.138823 13 N px 82 -0.134097 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339298D-01
MO Center= 4.8D-01, 3.8D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277725 9 C s 96 0.246827 9 C s
211 -0.190601 19 N s 66 -0.161303 7 C s
69 -0.159272 7 C pz 52 -0.155843 6 C px
8 0.151994 2 C s 38 0.151998 4 C s
70 -0.147949 7 C s 84 0.133316 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603056D-01
MO Center= 4.7D-01, 1.3D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262902 13 N s 166 -0.262947 16 N s
136 -0.239320 14 O s 181 0.239335 17 O s
67 -0.192812 7 C px 151 -0.188868 15 O s
196 0.188932 18 O s 117 0.168843 13 N s
162 -0.168872 16 N s 55 0.163487 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561211D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245082 19 N s 151 0.202785 15 O s
196 0.202761 18 O s 226 -0.197927 20 O s
241 -0.197911 21 O s 121 -0.191524 13 N s
166 -0.191472 16 N s 5 0.180290 2 C px
37 -0.169492 4 C pz 19 -0.159510 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285738D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267914 20 O s 241 0.267843 21 O s
211 -0.229224 19 N s 210 -0.187845 19 N pz
238 -0.180895 21 O px 223 0.174539 20 O px
136 0.155419 14 O s 181 0.155395 17 O s
222 0.149045 20 O s 237 0.149015 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211643D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182478 13 N py 164 -0.181236 16 N py
20 0.162179 3 C px 37 -0.161014 4 C pz
84 -0.159089 8 C pz 120 -0.157164 13 N pz
52 -0.148534 6 C px 5 -0.142110 2 C px
149 0.141390 15 O py 165 0.141909 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082873D-01
MO Center= 2.6D-01, -2.3D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.246237 13 N py 164 0.232966 16 N py
163 0.182458 16 N px 134 0.157494 14 O py
209 0.157576 19 N py 179 0.156578 17 O py
150 -0.151805 15 O pz 120 -0.144429 13 N pz
193 0.128439 18 O px 123 0.127016 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023746D-01
MO Center= -1.4D+00, 6.7D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464345 19 N py 213 0.239907 19 N py
239 0.234801 21 O py 224 0.232231 20 O py
21 0.127179 3 C py 243 0.120339 21 O py
228 0.119101 20 O py 163 -0.076855 16 N px
119 -0.063336 13 N py 136 -0.062436 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988433D-01
MO Center= 2.0D-01, 4.0D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238626 13 N px 165 0.197207 16 N pz
82 -0.182374 8 C px 7 -0.173761 2 C pz
54 -0.169218 6 C pz 136 -0.146102 14 O s
181 0.145929 17 O s 163 0.140730 16 N px
35 -0.133696 4 C px 135 -0.130269 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932360D-01
MO Center= 7.4D-03, 7.8D-02, -3.1D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191871 14 O s 181 -0.191754 17 O s
164 0.189299 16 N py 119 0.178235 13 N py
135 -0.172879 14 O pz 118 0.165916 13 N px
178 0.163695 17 O px 5 0.160813 2 C px
23 -0.161261 3 C s 165 -0.141266 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895314D-01
MO Center= 4.7D-01, -6.8D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268021 13 N py 164 -0.267678 16 N py
151 0.199436 15 O s 196 -0.199438 18 O s
178 -0.176084 17 O px 136 -0.173519 14 O s
181 0.173730 17 O s 195 0.173215 18 O pz
150 -0.154819 15 O pz 135 -0.148583 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793928D-01
MO Center= 2.0D-01, -9.7D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200249 15 O s 196 0.200198 18 O s
120 0.189493 13 N pz 8 -0.164045 2 C s
38 -0.164051 4 C s 35 0.158617 4 C px
7 -0.151393 2 C pz 136 -0.147457 14 O s
181 -0.147557 17 O s 195 -0.148102 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733611D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275227 20 O s 238 -0.274629 21 O px
241 0.275304 21 O s 208 0.260932 19 N px
225 -0.257124 20 O pz 210 0.161404 19 N pz
120 0.153968 13 N pz 222 -0.138944 20 O s
237 0.138988 21 O s 163 0.136963 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643194D-01
MO Center= 3.4D-01, -3.5D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186660 7 C s 99 0.166856 9 C pz
120 0.156675 13 N pz 210 0.149980 19 N pz
7 0.147460 2 C pz 151 0.147772 15 O s
196 0.147780 18 O s 136 -0.136958 14 O s
181 -0.136998 17 O s 66 0.130149 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543978D-01
MO Center= -4.0D-02, 4.9D-02, 6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191177 13 N pz 84 -0.173661 8 C pz
163 0.169077 16 N px 238 0.165282 21 O px
37 -0.163026 4 C pz 67 0.159191 7 C px
41 -0.148963 4 C pz 208 -0.148676 19 N px
52 -0.147771 6 C px 225 0.145947 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161129D-01
MO Center= 8.9D-01, -8.5D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320698 9 C py 68 0.247134 7 C py
110 -0.181432 10 H s 102 0.159464 9 C py
53 0.144700 6 C py 83 0.143488 8 C py
72 0.126604 7 C py 111 -0.122915 10 H s
6 0.100018 2 C py 36 0.098216 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034193D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255198 4 C px 5 0.246413 2 C px
20 -0.237060 3 C px 97 0.171148 9 C px
1 0.166069 1 H s 48 -0.166063 5 H s
7 0.162701 2 C pz 37 0.147644 4 C pz
9 0.146172 2 C px 22 -0.146663 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878425D-01
MO Center= 6.2D-01, 5.9D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313156 7 C pz 99 -0.286956 9 C pz
84 -0.199685 8 C pz 67 -0.193738 7 C px
7 0.192150 2 C pz 97 0.180764 9 C px
52 0.179220 6 C px 103 -0.157991 9 C pz
35 -0.147979 4 C px 37 0.133796 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759414D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271231 9 C py 21 -0.228923 3 C py
6 -0.210572 2 C py 36 -0.210503 4 C py
110 -0.175655 10 H s 83 -0.150395 8 C py
53 -0.149219 6 C py 102 0.138815 9 C py
25 -0.129823 3 C py 111 -0.128841 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748932D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308286 9 C px 112 -0.197156 11 H s
114 0.197270 12 H s 99 0.190686 9 C pz
113 -0.159387 11 H s 115 0.159499 12 H s
84 0.152139 8 C pz 101 0.149840 9 C px
35 -0.147971 4 C px 67 -0.136551 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067405D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267837 8 C py 53 -0.266201 6 C py
6 0.247340 2 C py 36 -0.244913 4 C py
10 0.168735 2 C py 40 -0.168154 4 C py
87 0.164619 8 C py 57 -0.163384 6 C py
224 0.153636 20 O py 239 -0.153423 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007141D-01
MO Center= 7.3D-01, -7.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279968 15 O py 134 0.272264 14 O py
179 0.269425 17 O py 194 -0.270458 18 O py
153 -0.196948 15 O py 150 0.190398 15 O pz
198 -0.190800 18 O py 193 -0.189092 18 O px
138 0.188108 14 O py 183 0.185821 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970602D-01
MO Center= 7.3D-01, -5.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280043 15 O py 194 0.278290 18 O py
134 0.270356 14 O py 179 -0.264673 17 O py
153 -0.194190 15 O py 198 0.193392 18 O py
135 -0.190754 14 O pz 138 0.189247 14 O py
183 -0.184999 17 O py 178 -0.166559 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951595D-01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449132 20 O py 239 -0.449145 21 O py
228 0.312364 20 O py 243 -0.312403 21 O py
83 -0.097606 8 C py 53 0.096998 6 C py
6 -0.075484 2 C py 57 0.075309 6 C py
87 -0.075642 8 C py 36 0.074579 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920926D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.236805 3 C py 68 -0.209938 7 C py
148 -0.195951 15 O px 193 0.161397 18 O px
25 0.146617 3 C py 240 -0.146701 21 O pz
53 -0.143794 6 C py 72 -0.143790 7 C py
83 -0.138677 8 C py 23 -0.137731 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893274D-01
MO Center= -6.1D-02, 1.1D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257872 14 O px 180 -0.257965 17 O pz
21 0.222685 3 C py 137 0.175373 14 O px
184 -0.174317 17 O pz 68 -0.170064 7 C py
148 0.158576 15 O px 25 0.154374 3 C py
195 -0.154292 18 O pz 240 0.154344 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790695D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328322 21 O pz 225 0.287269 20 O pz
23 0.260470 3 C s 244 0.225577 21 O pz
223 -0.224225 20 O px 133 -0.203536 14 O px
229 0.201546 20 O pz 180 0.192058 17 O pz
22 0.169557 3 C pz 238 -0.157155 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773465D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.304934 15 O px 133 0.274470 14 O px
180 0.235100 17 O pz 193 0.228864 18 O px
195 0.226948 18 O pz 152 0.217256 15 O px
137 0.193920 14 O px 82 0.167126 8 C px
199 0.166164 18 O pz 184 0.164423 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638442D-01
MO Center= 6.8D-01, -2.0D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294159 18 O px 148 0.284944 15 O px
180 0.245102 17 O pz 197 -0.201985 18 O px
133 -0.199781 14 O px 150 0.196187 15 O pz
152 0.191897 15 O px 184 0.163893 17 O pz
195 -0.162191 18 O pz 68 -0.141793 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635592D-01
MO Center= -1.7D+00, 6.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.470332 21 O pz 223 0.450166 20 O px
244 0.316339 21 O pz 227 0.307882 20 O px
225 -0.149344 20 O pz 8 -0.127457 2 C s
38 0.127877 4 C s 88 0.120333 8 C pz
41 -0.103814 4 C pz 9 -0.095551 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582567D-01
MO Center= 5.4D-01, 2.3D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.300999 17 O pz 133 0.271656 14 O px
193 -0.257971 18 O px 148 -0.214382 15 O px
184 0.203585 17 O pz 150 -0.189859 15 O pz
137 0.182307 14 O px 197 -0.174314 18 O px
134 -0.173059 14 O py 179 0.157756 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509186D-01
MO Center= -5.1D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304098 7 C py 209 0.304069 19 N py
72 0.281661 7 C py 224 -0.266049 20 O py
239 -0.266211 21 O py 228 -0.221635 20 O py
243 -0.221739 21 O py 213 0.213367 19 N py
25 0.182357 3 C py 10 -0.161952 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483257D-01
MO Center= 3.2D-01, -3.7D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251355 4 C py 6 0.249250 2 C py
10 0.250304 2 C py 36 -0.249269 4 C py
119 -0.232689 13 N py 164 0.227600 16 N py
149 0.201828 15 O py 194 -0.199992 18 O py
134 0.190387 14 O py 179 -0.185210 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358674D-01
MO Center= -5.5D-02, -1.4D-02, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274040 19 N py 119 0.254970 13 N py
164 0.250225 16 N py 224 -0.214739 20 O py
239 -0.214457 21 O py 123 0.209856 13 N py
168 0.207876 16 N py 213 0.204419 19 N py
70 -0.195078 7 C s 149 -0.195958 15 O py
Vector 62 Occ=0.000000D+00 E=-7.379967D-02
MO Center= 2.2D-01, 8.1D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352317 6 C py 87 -0.350917 8 C py
53 0.323467 6 C py 83 -0.323468 8 C py
10 0.296155 2 C py 40 -0.293656 4 C py
6 0.237020 2 C py 36 -0.236084 4 C py
119 0.232370 13 N py 164 -0.226411 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526673D-02
MO Center= -3.6D-01, 1.6D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371532 3 C py 209 -0.355216 19 N py
21 0.342865 3 C py 72 0.335701 7 C py
68 0.304008 7 C py 213 -0.285643 19 N py
57 -0.218599 6 C py 87 -0.216114 8 C py
53 -0.207478 6 C py 83 -0.205397 8 C py
Vector 64 Occ=0.000000D+00 E= 9.191165D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773489 13 N s 166 0.773481 16 N s
211 0.674540 19 N s 55 -0.589658 6 C s
85 -0.589621 8 C s 2 0.525668 1 H s
49 0.525647 5 H s 100 0.485095 9 C s
23 -0.425352 3 C s 86 -0.333370 8 C px
Vector 65 Occ=0.000000D+00 E= 4.924353D-02
MO Center= -2.8D-02, -5.7D-02, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.498281 10 H s 25 -0.488084 3 C py
10 0.448340 2 C py 40 0.445237 4 C py
87 -0.374060 8 C py 57 -0.368377 6 C py
21 -0.347927 3 C py 102 0.296516 9 C py
6 0.294754 2 C py 36 0.294372 4 C py
Vector 66 Occ=0.000000D+00 E= 6.343628D-02
MO Center= 2.4D-01, 6.6D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.813925 13 N s 166 -0.813828 16 N s
2 0.728041 1 H s 49 -0.728400 5 H s
113 -0.552312 11 H s 115 0.551680 12 H s
9 -0.379365 2 C px 39 -0.380257 4 C px
101 -0.371143 9 C px 86 -0.338144 8 C px
Vector 67 Occ=0.000000D+00 E= 6.475931D-02
MO Center= -1.8D-02, 7.8D-02, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.143515 9 C s 211 -0.898373 19 N s
58 0.547025 6 C pz 2 -0.538719 1 H s
49 -0.538139 5 H s 11 0.486518 2 C pz
113 -0.483467 11 H s 115 -0.484085 12 H s
86 -0.475243 8 C px 39 -0.406474 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473873D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864967 9 C s 111 -1.247575 10 H s
113 -0.815254 11 H s 115 -0.815667 12 H s
121 -0.586978 13 N s 166 -0.587253 16 N s
70 -0.488275 7 C s 103 -0.464253 9 C pz
211 0.381378 19 N s 101 0.274210 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066107D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196495 11 H s 115 -1.196137 12 H s
101 0.894050 9 C px 55 0.776574 6 C s
85 -0.776645 8 C s 103 0.553039 9 C pz
121 0.543032 13 N s 166 -0.542640 16 N s
11 -0.318053 2 C pz 97 0.287465 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162745D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302486 1 H s 49 1.302354 5 H s
39 1.068519 4 C px 26 1.041041 3 C pz
211 -0.991776 19 N s 11 -0.900770 2 C pz
73 0.761434 7 C pz 86 0.700986 8 C px
24 -0.642951 3 C px 100 0.623684 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288509D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308061 10 H s 102 1.171904 9 C py
113 -0.886801 11 H s 115 -0.886912 12 H s
70 0.743704 7 C s 98 0.414236 9 C py
72 -0.374582 7 C py 23 0.355444 3 C s
8 -0.281296 2 C s 38 -0.281471 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351655D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206161 1 H s 49 -1.206308 5 H s
8 -1.103036 2 C s 38 1.103223 4 C s
55 -0.771531 6 C s 85 0.771727 8 C s
121 -0.770350 13 N s 166 0.770378 16 N s
39 -0.580658 4 C px 9 -0.432904 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518423D-01
MO Center= 5.6D-01, 4.9D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.886252 7 C s 23 1.495891 3 C s
103 -0.957095 9 C pz 100 -0.872017 9 C s
55 -0.782246 6 C s 85 -0.782099 8 C s
41 -0.612219 4 C pz 111 -0.596711 10 H s
101 0.574779 9 C px 9 0.559774 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804228D-01
MO Center= 3.2D-01, 1.7D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837634 13 N s 166 -0.837930 16 N s
122 0.720080 13 N px 136 -0.682925 14 O s
181 0.683106 17 O s 24 0.658896 3 C px
8 -0.539548 2 C s 38 0.539291 4 C s
169 0.538352 16 N pz 167 0.521890 16 N px
Vector 75 Occ=0.000000D+00 E= 1.836041D-01
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.164913 19 N s 214 0.983103 19 N pz
70 0.908810 7 C s 226 -0.850107 20 O s
241 -0.850072 21 O s 26 0.775377 3 C pz
242 -0.612945 21 O px 212 -0.607043 19 N px
227 0.532551 20 O px 9 -0.499822 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928091D-01
MO Center= 8.0D-01, -2.4D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.108642 9 C s 122 0.733870 13 N px
8 0.727981 2 C s 38 0.728285 4 C s
121 0.707056 13 N s 166 0.706463 16 N s
58 -0.655295 6 C pz 169 -0.654326 16 N pz
151 -0.616936 15 O s 196 -0.616766 18 O s
Vector 77 Occ=0.000000D+00 E= 2.025831D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153445 2 C pz 58 -1.119952 6 C pz
55 -1.100643 6 C s 85 1.100596 8 C s
86 -1.070218 8 C px 39 0.937829 4 C px
41 -0.699085 4 C pz 8 -0.693198 2 C s
38 0.692969 4 C s 2 -0.678602 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107208D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.847233 7 C pz 100 1.698574 9 C s
23 1.599254 3 C s 103 1.262263 9 C pz
71 -1.140590 7 C px 55 -1.009228 6 C s
85 -1.009526 8 C s 86 0.949813 8 C px
58 -0.911684 6 C pz 9 0.900858 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400437D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170656 6 C s 85 -2.170034 8 C s
71 1.229297 7 C px 41 0.849965 4 C pz
24 0.797991 3 C px 73 0.760706 7 C pz
9 0.650314 2 C px 101 -0.637074 9 C px
11 -0.598685 2 C pz 113 -0.558337 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518584D-01
MO Center= -1.9D-03, 5.0D-03, 4.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.893136 3 C s 55 -1.068984 6 C s
85 -1.070130 8 C s 41 -0.993613 4 C pz
9 0.843404 2 C px 70 -0.744067 7 C s
88 -0.698262 8 C pz 56 0.681396 6 C px
167 0.609817 16 N px 136 0.592740 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634634D-01
MO Center= -6.7D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832126 13 N pz 212 -0.813209 19 N px
167 0.705617 16 N px 136 -0.680788 14 O s
181 0.681152 17 O s 151 0.641804 15 O s
196 -0.642013 18 O s 226 0.636246 20 O s
241 -0.636216 21 O s 168 -0.574051 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553975D-01
MO Center= 3.2D-01, 5.9D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.575722 2 C s 38 3.549146 4 C s
23 -2.960427 3 C s 55 -2.869175 6 C s
85 -2.875253 8 C s 39 2.678632 4 C px
86 2.650163 8 C px 73 2.628465 7 C pz
58 -2.578690 6 C pz 26 2.452719 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556769D-01
MO Center= -1.6D-01, 8.4D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403337 4 C pz 9 3.110930 2 C px
24 3.089910 3 C px 88 -2.934885 8 C pz
71 -2.831801 7 C px 56 -2.714221 6 C px
26 1.979003 3 C pz 73 -1.682726 7 C pz
11 -1.383668 2 C pz 58 1.084694 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.665806D-01
MO Center= 3.2D-01, -4.0D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.442907 7 C s 56 -2.214545 6 C px
73 1.933650 7 C pz 88 1.819967 8 C pz
23 -1.501469 3 C s 86 1.341899 8 C px
71 -1.200978 7 C px 169 -0.935130 16 N pz
9 -0.913883 2 C px 124 -0.891816 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.717902D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.493940 2 C s 38 -2.493441 4 C s
88 -1.428929 8 C pz 24 -1.348011 3 C px
58 1.351176 6 C pz 71 -1.330010 7 C px
212 1.054087 19 N px 56 -0.917811 6 C px
26 -0.833524 3 C pz 39 -0.832196 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150015D-01
MO Center= 9.5D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411196 7 C py 6 0.408851 2 C py
36 0.408721 4 C py 53 0.392419 6 C py
83 0.392941 8 C py 21 0.359618 3 C py
70 0.344947 7 C s 40 -0.306175 4 C py
87 -0.306002 8 C py 10 -0.301020 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258866D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029437 7 C s 73 0.566507 7 C pz
55 0.531782 6 C s 85 0.532243 8 C s
122 0.523532 13 N px 86 0.502437 8 C px
23 0.499931 3 C s 169 -0.495164 16 N pz
51 -0.490071 6 C s 81 -0.490205 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331605D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289572 8 C px 55 1.226195 6 C s
58 -1.231968 6 C pz 85 -1.227639 8 C s
122 -1.065846 13 N px 169 -0.902292 16 N pz
167 -0.582530 16 N px 101 -0.440996 9 C px
56 -0.428879 6 C px 71 0.408536 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365034D-01
MO Center= -8.0D-01, -7.5D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784790 3 C pz 214 1.256373 19 N pz
24 -1.104355 3 C px 23 0.894975 3 C s
8 0.856831 2 C s 38 0.855888 4 C s
212 -0.776621 19 N px 55 -0.673534 6 C s
85 -0.671032 8 C s 39 0.624059 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602014D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849383 9 C py 98 -0.419523 9 C py
21 0.388103 3 C py 68 -0.348983 7 C py
10 -0.317381 2 C py 110 0.311694 10 H s
36 0.304511 4 C py 40 -0.304999 4 C py
6 0.301682 2 C py 25 -0.289896 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738998D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106246 2 C s 38 1.106202 4 C s
11 -0.988248 2 C pz 55 -0.962649 6 C s
85 -0.962455 8 C s 39 0.841093 4 C px
70 0.818139 7 C s 86 0.812533 8 C px
26 0.764132 3 C pz 58 -0.694745 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856064D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589402 2 C py 40 -0.589739 4 C py
6 -0.530639 2 C py 36 0.528236 4 C py
53 0.377587 6 C py 83 -0.375266 8 C py
168 -0.351242 16 N py 123 0.337936 13 N py
88 -0.325650 8 C pz 58 0.299673 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.066169D-01
MO Center= 1.7D-01, -1.1D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.503791 6 C px 88 1.320544 8 C pz
9 -1.011044 2 C px 41 -0.943493 4 C pz
71 0.917129 7 C px 101 -0.830101 9 C px
24 -0.753036 3 C px 86 0.746308 8 C px
8 0.671604 2 C s 38 -0.671673 4 C s
Vector 94 Occ=0.000000D+00 E= 5.311914D-01
MO Center= -7.4D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006175 3 C s 55 0.766468 6 C s
85 0.766611 8 C s 70 -0.716284 7 C s
8 -0.536490 2 C s 38 -0.536810 4 C s
82 -0.499666 8 C px 54 0.456066 6 C pz
22 -0.443881 3 C pz 102 -0.359665 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358322D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471954 7 C px 88 1.178084 8 C pz
56 1.094556 6 C px 24 -0.914256 3 C px
73 0.910789 7 C pz 101 -0.748414 9 C px
9 -0.591895 2 C px 41 -0.576809 4 C pz
26 -0.565614 3 C pz 37 -0.461139 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.385499D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721539 9 C py 25 0.537319 3 C py
57 -0.485061 6 C py 87 -0.480791 8 C py
21 -0.477728 3 C py 23 0.417522 3 C s
213 0.411170 19 N py 209 -0.394005 19 N py
83 0.356768 8 C py 70 -0.350903 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564440D-01
MO Center= 7.3D-02, -8.2D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676522 2 C py 40 -0.664987 4 C py
55 -0.641804 6 C s 85 0.641722 8 C s
87 -0.633706 8 C py 57 0.621061 6 C py
71 -0.416765 7 C px 36 0.401813 4 C py
53 -0.395353 6 C py 6 -0.391424 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717552D-01
MO Center= 2.0D-01, 5.3D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926382 3 C py 168 -0.917636 16 N py
123 -0.883132 13 N py 10 -0.728367 2 C py
40 -0.718778 4 C py 124 -0.667884 13 N pz
70 0.635815 7 C s 72 0.600927 7 C py
167 0.578416 16 N px 151 -0.547691 15 O s
Vector 99 Occ=0.000000D+00 E= 6.063721D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606303 7 C px 56 1.673133 6 C px
101 -1.679040 9 C px 73 1.611103 7 C pz
88 1.569670 8 C pz 55 1.191774 6 C s
85 -1.196455 8 C s 103 -1.036882 9 C pz
9 -0.905569 2 C px 24 -0.894824 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084876D-01
MO Center= 1.5D-01, 4.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.610553 3 C s 41 -1.235746 4 C pz
70 -1.224221 7 C s 9 1.151079 2 C px
56 1.066378 6 C px 169 0.935840 16 N pz
122 -0.928428 13 N px 88 -0.898024 8 C pz
214 0.700849 19 N pz 55 -0.694931 6 C s
Vector 101 Occ=0.000000D+00 E= 6.276416D-01
MO Center= 5.1D-01, 6.0D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001064 13 N px 24 0.937848 3 C px
71 0.851718 7 C px 58 -0.826028 6 C pz
167 -0.817505 16 N px 9 0.766570 2 C px
86 -0.732531 8 C px 169 -0.697594 16 N pz
41 0.654435 4 C pz 55 0.630222 6 C s
Vector 102 Occ=0.000000D+00 E= 6.302814D-01
MO Center= -1.0D-01, 9.9D-02, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.337315 7 C s 88 0.978218 8 C pz
56 -0.950182 6 C px 102 0.809886 9 C py
55 0.747260 6 C s 85 0.746956 8 C s
168 -0.729191 16 N py 8 -0.708619 2 C s
38 -0.708160 4 C s 123 -0.711389 13 N py
Vector 103 Occ=0.000000D+00 E= 6.335975D-01
MO Center= -5.9D-01, -5.0D-02, 9.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.818039 19 N pz 211 0.793075 19 N s
103 -0.689425 9 C pz 73 -0.623081 7 C pz
11 -0.614421 2 C pz 39 0.572932 4 C px
70 0.521717 7 C s 212 -0.512024 19 N px
101 0.436585 9 C px 26 0.432560 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.529296D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579297 7 C pz 103 1.245687 9 C pz
71 -0.982807 7 C px 101 -0.772686 9 C px
56 -0.762238 6 C px 88 0.755899 8 C pz
55 -0.702941 6 C s 85 -0.702481 8 C s
211 0.538737 19 N s 66 0.524330 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862663D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.805633 2 C s 24 -1.796320 3 C px
38 -1.804501 4 C s 212 1.666376 19 N px
39 -1.336297 4 C px 58 1.327842 6 C pz
124 1.269455 13 N pz 26 -1.110754 3 C pz
88 -1.097628 8 C pz 167 1.061220 16 N px
Vector 106 Occ=0.000000D+00 E= 6.914868D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705635 7 C s 88 2.514973 8 C pz
56 -2.431433 6 C px 124 -1.652381 13 N pz
8 -1.603783 2 C s 38 -1.604116 4 C s
211 1.413958 19 N s 167 1.335848 16 N px
11 1.300765 2 C pz 41 1.245573 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997612D-01
MO Center= -4.5D-01, 5.3D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.081319 3 C px 212 -1.665644 19 N px
26 1.288235 3 C pz 9 1.114687 2 C px
214 -1.030422 19 N pz 41 0.958924 4 C pz
8 -0.941833 2 C s 38 0.942682 4 C s
168 -0.937637 16 N py 123 0.922305 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045566D-01
MO Center= -2.2D-01, -5.5D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.380989 3 C py 72 -1.294013 7 C py
23 -1.181831 3 C s 40 -0.903643 4 C py
57 0.905727 6 C py 10 -0.875207 2 C py
87 0.863269 8 C py 70 0.732748 7 C s
41 0.720074 4 C pz 102 0.695152 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141015D-01
MO Center= -4.1D-02, -1.1D-01, 6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.885051 7 C py 87 0.862394 8 C py
57 0.839549 6 C py 102 0.772903 9 C py
213 0.721316 19 N py 55 0.642320 6 C s
85 0.642171 8 C s 111 0.614058 10 H s
25 -0.597704 3 C py 11 0.541294 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183132D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.667546 8 C pz 24 1.569969 3 C px
56 -1.486984 6 C px 41 1.154324 4 C pz
11 -1.015043 2 C pz 26 0.985977 3 C pz
124 0.971608 13 N pz 85 -0.914259 8 C s
55 0.891714 6 C s 58 0.803156 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191473D-01
MO Center= -7.3D-01, 4.6D-02, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.614429 3 C s 39 -2.727469 4 C px
11 2.100400 2 C pz 86 -1.999328 8 C px
70 -1.876929 7 C s 9 1.862102 2 C px
73 -1.849466 7 C pz 55 1.657953 6 C s
85 1.644881 8 C s 58 1.578553 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336059D-01
MO Center= 4.8D-01, -6.9D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.209710 6 C s 85 -2.210438 8 C s
71 1.767759 7 C px 8 -1.575846 2 C s
38 1.575976 4 C s 88 1.393740 8 C pz
24 1.130201 3 C px 73 1.094374 7 C pz
124 -1.099825 13 N pz 56 1.045757 6 C px
Vector 113 Occ=0.000000D+00 E= 7.576990D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.529794 6 C s 85 1.527707 8 C s
11 1.252924 2 C pz 39 -1.094329 4 C px
26 -1.068731 3 C pz 211 0.914961 19 N s
70 -0.884719 7 C s 102 -0.831340 9 C py
124 0.815884 13 N pz 111 -0.774044 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600027D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719328 2 C px 55 1.702901 6 C s
85 -1.703873 8 C s 212 1.306843 19 N px
41 1.286009 4 C pz 121 1.272612 13 N s
166 -1.272137 16 N s 39 1.256291 4 C px
2 -1.154599 1 H s 49 1.155028 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863582D-01
MO Center= 6.8D-02, 1.4D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.238240 2 C pz 55 2.199995 6 C s
85 2.200388 8 C s 39 -2.151017 4 C px
26 -1.789489 3 C pz 211 1.423270 19 N s
2 -1.258383 1 H s 49 -1.258323 5 H s
86 -1.228470 8 C px 58 1.190887 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991840D-01
MO Center= 6.1D-01, -4.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.792557 3 C px 55 0.685652 6 C s
85 -0.683840 8 C s 121 -0.662665 13 N s
166 0.664174 16 N s 11 -0.578660 2 C pz
183 0.553183 17 O py 153 0.548308 15 O py
198 -0.546567 18 O py 138 -0.520964 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115678D-01
MO Center= 3.2D-01, -9.5D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.762985 3 C s 39 -1.660316 4 C px
86 -1.637598 8 C px 73 -1.571268 7 C pz
11 1.313371 2 C pz 58 1.268078 6 C pz
56 1.203482 6 C px 70 -1.178303 7 C s
26 -1.156688 3 C pz 9 1.065605 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236876D-01
MO Center= 7.5D-02, 2.9D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.918111 3 C s 70 -1.845616 7 C s
56 1.247560 6 C px 88 -1.224555 8 C pz
9 1.028074 2 C px 41 -0.948748 4 C pz
111 0.880845 10 H s 73 -0.700848 7 C pz
211 0.607501 19 N s 242 -0.559026 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436568D-01
MO Center= 5.9D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.142409 3 C px 55 1.920845 6 C s
85 -1.921038 8 C s 41 1.748735 4 C pz
9 1.651654 2 C px 26 1.325564 3 C pz
8 -1.300238 2 C s 38 1.299993 4 C s
124 -1.014519 13 N pz 167 -0.943091 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573906D-01
MO Center= 1.9D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.653186 7 C s 100 -1.555688 9 C s
23 -1.213336 3 C s 88 0.928720 8 C pz
8 -0.851839 2 C s 38 -0.851227 4 C s
58 0.821008 6 C pz 41 0.637886 4 C pz
56 -0.640871 6 C px 66 -0.622184 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641709D-01
MO Center= -1.3D+00, 6.5D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709733 20 O py 243 -0.708520 21 O py
224 -0.580679 20 O py 239 0.579992 21 O py
55 0.331150 6 C s 85 -0.331993 8 C s
123 0.331473 13 N py 168 -0.325306 16 N py
88 -0.319793 8 C pz 56 -0.290906 6 C px
Vector 122 Occ=0.000000D+00 E= 8.775290D-01
MO Center= 2.8D-01, 6.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.354250 2 C s 38 -1.346827 4 C s
56 -0.844423 6 C px 88 -0.786745 8 C pz
71 -0.649000 7 C px 4 -0.637048 2 C s
34 0.639211 4 C s 121 -0.534132 13 N s
166 0.534178 16 N s 11 -0.515206 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.785425D-01
MO Center= 5.2D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.193625 7 C s 100 -1.101957 9 C s
124 -1.091125 13 N pz 23 1.066166 3 C s
136 0.913813 14 O s 168 -0.917692 16 N py
181 0.909679 17 O s 167 0.902736 16 N px
123 -0.874550 13 N py 88 0.848761 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.914058D-01
MO Center= 2.1D-01, -1.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.214610 8 C pz 56 1.770160 6 C px
71 1.690956 7 C px 58 -1.354356 6 C pz
8 -1.202790 2 C s 38 1.202489 4 C s
11 1.091037 2 C pz 73 1.045573 7 C pz
124 -0.990728 13 N pz 168 0.988561 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920151D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221988 3 C s 100 1.131328 9 C s
9 0.927722 2 C px 70 0.866498 7 C s
41 -0.834854 4 C pz 115 -0.815562 12 H s
113 -0.810797 11 H s 136 0.630741 14 O s
181 0.620666 17 O s 103 -0.611770 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118718D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.640870 19 N s 23 1.364379 3 C s
85 -0.929690 8 C s 41 -0.921561 4 C pz
55 -0.919052 6 C s 226 -0.818621 20 O s
241 -0.822705 21 O s 9 0.752066 2 C px
73 0.688696 7 C pz 227 0.598595 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125663D-01
MO Center= -1.4D-01, 1.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.020855 7 C px 88 2.737588 8 C pz
56 2.133197 6 C px 58 -1.860419 6 C pz
73 1.864519 7 C pz 11 1.594929 2 C pz
41 -1.571810 4 C pz 24 -1.161956 3 C px
55 1.136395 6 C s 85 -1.127852 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220196D-01
MO Center= -1.6D+00, -5.7D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.151748 19 N py 243 -0.937499 21 O py
228 -0.920937 20 O py 55 0.721964 6 C s
85 0.721562 8 C s 11 0.616414 2 C pz
239 0.533748 21 O py 224 0.528368 20 O py
25 -0.494242 3 C py 39 -0.485957 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599605D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.380474 9 C s 11 -1.000137 2 C pz
39 0.932980 4 C px 214 0.795240 19 N pz
124 0.748225 13 N pz 55 -0.719664 6 C s
85 -0.719652 8 C s 121 -0.695102 13 N s
151 0.697177 15 O s 166 -0.694434 16 N s
Vector 130 Occ=0.000000D+00 E= 9.817205D-01
MO Center= -4.8D-01, 1.6D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.918408 7 C s 86 1.628602 8 C px
39 1.593828 4 C px 26 1.450427 3 C pz
73 1.430983 7 C pz 11 -1.314846 2 C pz
58 -1.258703 6 C pz 100 -1.231513 9 C s
55 -1.218347 6 C s 85 -1.221003 8 C s
Vector 131 Occ=0.000000D+00 E= 9.909950D-01
MO Center= 3.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.107415 9 C s 122 0.973472 13 N px
169 -0.788761 16 N pz 226 0.782696 20 O s
241 0.783093 21 O s 11 0.773647 2 C pz
96 -0.766189 9 C s 214 -0.754330 19 N pz
39 -0.692416 4 C px 113 -0.653986 11 H s
Vector 132 Occ=0.000000D+00 E= 9.938168D-01
MO Center= 4.7D-01, -1.2D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.774928 6 C s 85 -2.771887 8 C s
71 2.007553 7 C px 73 1.239655 7 C pz
88 0.821578 8 C pz 58 -0.716602 6 C pz
51 -0.595182 6 C s 81 0.595877 8 C s
56 0.558860 6 C px 9 0.541674 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002660D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508581 2 C pz 8 1.487463 2 C s
38 -1.486693 4 C s 55 -1.363301 6 C s
85 1.362937 8 C s 39 1.224005 4 C px
2 -1.183411 1 H s 49 1.183316 5 H s
24 -1.154675 3 C px 41 -0.928097 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022403D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.461087 8 C pz 56 2.041780 6 C px
71 1.609590 7 C px 58 -1.403810 6 C pz
121 1.397090 13 N s 166 -1.395543 16 N s
8 -1.160814 2 C s 38 1.164288 4 C s
151 -1.059484 15 O s 196 1.059078 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027044D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.465493 3 C s 39 -1.099393 4 C px
58 1.085162 6 C pz 9 0.988214 2 C px
100 -0.984366 9 C s 86 -0.943581 8 C px
8 -0.798103 2 C s 38 -0.793830 4 C s
70 0.779895 7 C s 11 0.732422 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038235D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.621922 9 C s 73 2.263464 7 C pz
56 -1.808374 6 C px 23 -1.781608 3 C s
71 -1.435790 7 C px 86 1.402464 8 C px
88 1.347223 8 C pz 70 1.236347 7 C s
169 -0.929827 16 N pz 102 0.831270 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046082D+00
MO Center= 8.2D-02, 5.9D-02, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.531108 8 C pz 71 2.514261 7 C px
56 2.108449 6 C px 8 -1.901390 2 C s
38 1.901405 4 C s 73 1.560009 7 C pz
58 -1.417939 6 C pz 169 1.075857 16 N pz
122 1.015927 13 N px 41 -0.846877 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065163D+00
MO Center= 4.0D-01, -1.9D-01, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.446546 2 C s 38 -1.451955 4 C s
121 1.358655 13 N s 166 -1.355551 16 N s
167 1.092163 16 N px 55 1.013766 6 C s
85 -1.013125 8 C s 136 -1.002952 14 O s
181 1.002802 17 O s 71 0.955562 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086728D+00
MO Center= 5.1D-01, -8.9D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.223566 7 C s 8 -3.323211 2 C s
38 -3.322890 4 C s 88 2.917011 8 C pz
56 -2.378648 6 C px 58 1.771070 6 C pz
23 1.645298 3 C s 73 -1.238283 7 C pz
100 -1.235988 9 C s 151 -1.199670 15 O s
Vector 140 Occ=0.000000D+00 E= 1.089619D+00
MO Center= -7.6D-02, -6.4D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116047 13 N s 166 -1.116247 16 N s
86 -0.872035 8 C px 58 -0.865841 6 C pz
8 -0.716973 2 C s 38 0.712911 4 C s
151 -0.671872 15 O s 196 0.670013 18 O s
41 0.636567 4 C pz 136 -0.605930 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102100D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.273870 8 C px 121 -2.212699 13 N s
166 -2.212796 16 N s 122 1.889580 13 N px
58 -1.730672 6 C pz 56 -1.615570 6 C px
169 -1.614121 16 N pz 214 1.424139 19 N pz
55 1.257762 6 C s 85 1.257857 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159631D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.346889 8 C pz 56 5.084344 6 C px
41 -4.830102 4 C pz 24 -4.346649 3 C px
9 -4.102892 2 C px 71 3.738460 7 C px
26 -2.688784 3 C pz 11 2.592652 2 C pz
73 2.312795 7 C pz 58 -1.782492 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163859D+00
MO Center= -2.7D-01, -6.7D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.770531 3 C s 55 -2.114889 6 C s
85 -2.115507 8 C s 121 1.693020 13 N s
166 1.693426 16 N s 214 1.676043 19 N pz
9 1.517697 2 C px 41 -1.347776 4 C pz
73 1.353431 7 C pz 211 -1.341738 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181475D+00
MO Center= 3.4D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.988414 7 C px 88 2.851318 8 C pz
55 2.818972 6 C s 85 -2.819981 8 C s
58 -2.708331 6 C pz 121 2.611766 13 N s
166 -2.610111 16 N s 73 1.848536 7 C pz
56 1.836841 6 C px 9 -1.729698 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184233D+00
MO Center= -1.1D+00, 2.4D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.288383 3 C s 55 -0.918453 6 C s
85 -0.917256 8 C s 70 0.802595 7 C s
211 -0.771299 19 N s 219 -0.737649 19 N dyz
73 0.689233 7 C pz 214 0.665961 19 N pz
31 0.630989 3 C dyz 9 0.618108 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217595D+00
MO Center= 1.9D-01, 6.1D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.365561 13 N s 166 -2.365700 16 N s
23 2.204136 3 C s 70 1.902055 7 C s
136 1.879811 14 O s 181 1.880070 17 O s
8 -1.849007 2 C s 38 -1.850556 4 C s
73 1.672738 7 C pz 151 1.547724 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248132D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.733264 3 C px 8 4.342452 2 C s
38 -4.343277 4 C s 26 -2.928156 3 C pz
41 -1.805553 4 C pz 9 -1.781682 2 C px
212 1.576293 19 N px 55 1.016132 6 C s
85 -1.016827 8 C s 214 0.975635 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276507D+00
MO Center= -3.3D-02, 6.7D-03, 5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.464294 6 C s 85 2.465444 8 C s
39 2.268256 4 C px 56 -2.029227 6 C px
86 -1.991566 8 C px 121 1.973565 13 N s
166 -1.972995 16 N s 11 1.824843 2 C pz
9 1.448240 2 C px 8 -1.340412 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287622D+00
MO Center= -1.1D+00, 5.7D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.192248 8 C px 8 1.106859 2 C s
38 -1.107374 4 C s 121 -0.977364 13 N s
166 0.976278 16 N s 58 0.927300 6 C pz
39 -0.884240 4 C px 56 0.826466 6 C px
55 0.770017 6 C s 85 -0.770998 8 C s
Vector 150 Occ=0.000000D+00 E= 1.297988D+00
MO Center= 1.3D-01, 7.7D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.145620 9 C s 211 -2.582200 19 N s
23 2.256578 3 C s 26 1.986915 3 C pz
73 1.964683 7 C pz 151 1.257230 15 O s
196 1.257840 18 O s 24 -1.223834 3 C px
71 -1.219386 7 C px 214 1.219347 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320380D+00
MO Center= 2.9D-01, 2.7D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.517098 19 N s 26 -1.903297 3 C pz
39 -1.227613 4 C px 24 1.174052 3 C px
11 1.030948 2 C pz 9 0.691651 2 C px
88 -0.657065 8 C pz 56 0.623942 6 C px
226 -0.622040 20 O s 241 -0.622095 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332504D+00
MO Center= 2.5D-01, 7.3D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.985806 2 C s 38 -2.985231 4 C s
24 -1.806449 3 C px 56 -1.526557 6 C px
88 -1.419268 8 C pz 121 1.294709 13 N s
166 -1.291385 16 N s 55 1.282990 6 C s
85 -1.286093 8 C s 26 -1.117124 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335845D+00
MO Center= 6.5D-01, -6.7D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.556978 7 C s 55 -1.584906 6 C s
85 -1.580973 8 C s 121 1.524544 13 N s
166 1.526288 16 N s 136 -1.448079 14 O s
181 -1.447766 17 O s 88 1.160194 8 C pz
100 1.000128 9 C s 58 0.908360 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341676D+00
MO Center= -6.6D-01, 6.1D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.993219 2 C s 38 -0.993488 4 C s
58 0.747810 6 C pz 86 0.628725 8 C px
43 0.587074 4 C dxy 28 -0.572380 3 C dxy
13 0.556745 2 C dxy 24 -0.439051 3 C px
216 0.410405 19 N dxy 88 -0.401987 8 C pz
Vector 155 Occ=0.000000D+00 E= 1.382366D+00
MO Center= -1.7D-01, 6.2D-02, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.338837 7 C s 26 -4.100831 3 C pz
211 3.662664 19 N s 56 -2.998938 6 C px
24 2.537160 3 C px 73 2.527363 7 C pz
88 2.297846 8 C pz 8 -2.159131 2 C s
38 -2.156925 4 C s 86 2.146282 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393863D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.847446 2 C s 38 -3.848032 4 C s
24 -3.041950 3 C px 136 1.934648 14 O s
181 -1.935505 17 O s 9 -1.877650 2 C px
26 -1.882604 3 C pz 121 -1.847178 13 N s
166 1.846844 16 N s 58 1.621392 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433207D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.773315 8 C px 58 3.260334 6 C pz
151 -2.454069 15 O s 196 2.454397 18 O s
8 2.244879 2 C s 38 -2.244590 4 C s
122 2.037153 13 N px 56 1.936971 6 C px
169 1.868615 16 N pz 39 -1.829683 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456692D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255094 3 C s 211 -3.227252 19 N s
226 2.839645 20 O s 241 2.839266 21 O s
100 -2.550715 9 C s 9 1.781940 2 C px
41 -1.691919 4 C pz 73 -1.635425 7 C pz
8 -1.559914 2 C s 38 -1.559997 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493468D+00
MO Center= 2.9D-01, 7.3D-04, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323584 8 C pz 124 -2.915508 13 N pz
136 2.822830 14 O s 181 -2.824104 17 O s
58 -2.598185 6 C pz 8 -2.531802 2 C s
38 2.532137 4 C s 167 -2.518061 16 N px
56 2.405666 6 C px 151 -2.367729 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503395D+00
MO Center= 5.8D-01, 7.0D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.240195 9 C s 73 3.107010 7 C pz
70 -2.885859 7 C s 136 -2.735670 14 O s
181 -2.733788 17 O s 58 -2.519253 6 C pz
86 1.941011 8 C px 71 -1.931094 7 C px
167 -1.829933 16 N px 88 -1.742141 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541118D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.832126 7 C s 56 -3.473377 6 C px
88 2.959469 8 C pz 73 2.370218 7 C pz
151 -2.328102 15 O s 196 -2.328699 18 O s
55 -2.139394 6 C s 85 -2.138904 8 C s
124 -2.021522 13 N pz 86 1.829882 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565169D+00
MO Center= -1.5D-01, -7.1D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.680229 3 C s 100 1.898852 9 C s
211 -1.870507 19 N s 8 -1.527740 2 C s
38 -1.528866 4 C s 226 1.261810 20 O s
241 1.262801 21 O s 70 -1.185551 7 C s
73 1.089730 7 C pz 26 -0.870348 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595923D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.991919 3 C px 212 -5.163625 19 N px
8 -5.028476 2 C s 38 5.022826 4 C s
226 4.697868 20 O s 241 -4.697506 21 O s
26 3.705444 3 C pz 214 -3.194273 19 N pz
9 2.278020 2 C px 41 2.174708 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603500D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.869517 4 C s 8 0.850633 2 C s
249 -0.804551 21 O dyz 231 0.691634 20 O dxy
25 -0.654947 3 C py 88 -0.584078 8 C pz
23 -0.561846 3 C s 136 -0.533129 14 O s
181 -0.535320 17 O s 31 -0.487714 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616938D+00
MO Center= 7.9D-02, 4.6D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.757656 2 C s 38 4.759786 4 C s
55 -4.224127 6 C s 85 -4.224107 8 C s
23 -3.740988 3 C s 58 -2.960396 6 C pz
11 -2.709642 2 C pz 39 2.700437 4 C px
86 2.409625 8 C px 26 2.003791 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619618D+00
MO Center= 6.7D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.059499 3 C px 8 -0.920053 2 C s
38 0.922725 4 C s 26 0.656222 3 C pz
212 -0.521714 19 N px 71 0.480425 7 C px
44 -0.363448 4 C dxz 156 -0.348900 15 O dxy
9 0.344879 2 C px 41 0.325778 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625907D+00
MO Center= 9.1D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.726318 19 N s 55 1.561649 6 C s
85 1.561048 8 C s 73 -1.410925 7 C pz
100 -1.344304 9 C s 70 -1.236337 7 C s
136 -1.103780 14 O s 181 -1.103732 17 O s
23 1.002363 3 C s 121 0.942749 13 N s
Vector 168 Occ=0.000000D+00 E= 1.649622D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.203278 3 C px 8 -1.438192 2 C s
38 1.438792 4 C s 26 1.363554 3 C pz
41 1.068262 4 C pz 121 -0.816138 13 N s
166 0.815847 16 N s 11 -0.808049 2 C pz
212 -0.804511 19 N px 9 0.793136 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661117D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.803534 6 C px 88 1.668722 8 C pz
71 1.550741 7 C px 181 -1.109474 17 O s
136 1.095581 14 O s 169 1.063098 16 N pz
196 0.951349 18 O s 151 -0.933170 15 O s
166 0.936310 16 N s 124 -0.926914 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661688D+00
MO Center= 4.2D-01, -6.7D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.691370 7 C pz 100 4.161937 9 C s
71 -2.906976 7 C px 55 -2.865637 6 C s
85 -2.879041 8 C s 86 2.766407 8 C px
58 -2.219627 6 C pz 70 1.785109 7 C s
56 -1.662578 6 C px 38 1.373027 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687510D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224004 6 C s 85 -4.224161 8 C s
8 3.921986 2 C s 38 3.921176 4 C s
70 3.614224 7 C s 23 -3.261285 3 C s
39 2.601938 4 C px 11 -2.438439 2 C pz
73 2.262353 7 C pz 26 2.198997 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705424D+00
MO Center= -1.8D+00, 6.6D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194792 21 O dyz 231 1.143030 20 O dxy
234 -0.377408 20 O dyz 56 0.320737 6 C px
88 0.319983 8 C pz 121 -0.200496 13 N s
166 0.200309 16 N s 38 0.193570 4 C s
8 -0.192174 2 C s 71 0.178237 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723255D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.275063 3 C px 41 1.054641 4 C pz
9 0.881027 2 C px 212 -0.848512 19 N px
26 0.793515 3 C pz 226 0.787528 20 O s
241 -0.782065 21 O s 88 -0.746929 8 C pz
55 0.632738 6 C s 85 -0.621148 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725201D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.274704 7 C s 56 -1.937379 6 C px
88 1.614264 8 C pz 73 1.548361 7 C pz
211 1.512350 19 N s 55 -1.272275 6 C s
85 -1.276672 8 C s 86 1.088634 8 C px
71 -0.954505 7 C px 23 -0.793435 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738156D+00
MO Center= 3.2D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471828 7 C px 212 1.192535 19 N px
226 -1.190771 20 O s 241 1.190015 21 O s
24 -1.073492 3 C px 58 -0.963022 6 C pz
151 -0.961838 15 O s 196 0.960772 18 O s
136 0.929257 14 O s 181 -0.929222 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770851D+00
MO Center= -5.0D-01, 1.0D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.833373 4 C s 8 2.807175 2 C s
24 -1.943611 3 C px 58 1.437629 6 C pz
86 1.411922 8 C px 26 -1.218457 3 C pz
55 1.066929 6 C s 85 -1.051850 8 C s
39 -1.034982 4 C px 9 -0.977671 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771595D+00
MO Center= 6.4D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.759969 3 C s 100 2.663159 9 C s
70 -2.356663 7 C s 8 -2.269178 2 C s
38 -2.235873 4 C s 26 -1.948760 3 C pz
39 -1.830047 4 C px 11 1.517194 2 C pz
85 1.339192 8 C s 55 1.326769 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801931D+00
MO Center= 4.9D-02, 1.9D-02, -8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.533101 2 C s 38 7.534558 4 C s
55 -7.295621 6 C s 85 -7.300160 8 C s
23 -6.689934 3 C s 26 5.417516 3 C pz
39 5.226188 4 C px 73 5.168171 7 C pz
11 -4.775772 2 C pz 70 4.232370 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804348D+00
MO Center= 1.8D-01, 4.2D-02, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.569479 7 C px 58 -1.118831 6 C pz
55 1.063685 6 C s 121 1.048095 13 N s
166 -1.047776 16 N s 85 -1.041521 8 C s
73 0.960853 7 C pz 86 -0.937627 8 C px
8 -0.663785 2 C s 38 0.640285 4 C s
Vector 180 Occ=0.000000D+00 E= 1.809514D+00
MO Center= -8.3D-01, -2.4D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.423304 2 C s 38 3.425840 4 C s
23 -3.181475 3 C s 55 -3.148233 6 C s
85 -3.147523 8 C s 70 2.699625 7 C s
39 2.280100 4 C px 86 2.232135 8 C px
73 2.209670 7 C pz 58 -2.091362 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834979D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.463915 6 C pz 71 -3.415513 7 C px
88 -3.192554 8 C pz 86 2.274858 8 C px
121 -2.285193 13 N s 166 2.285792 16 N s
73 -2.115659 7 C pz 8 2.021042 2 C s
38 -2.025211 4 C s 56 -1.839183 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839582D+00
MO Center= -1.2D+00, 5.9D-02, 2.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.061086 19 N s 23 2.887056 3 C s
55 2.531868 6 C s 85 2.530752 8 C s
73 -2.476445 7 C pz 70 -2.160010 7 C s
8 -2.091374 2 C s 38 -2.090140 4 C s
86 -2.097649 8 C px 58 1.908492 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842997D+00
MO Center= -8.4D-02, 1.5D-02, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.978392 7 C s 8 2.702850 2 C s
38 2.699467 4 C s 23 -2.631639 3 C s
55 -2.593434 6 C s 85 -2.591608 8 C s
86 1.949350 8 C px 39 1.912256 4 C px
73 1.883640 7 C pz 58 -1.767408 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853346D+00
MO Center= 4.6D-01, 4.3D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.031945 7 C pz 70 2.716083 7 C s
86 2.697128 8 C px 121 -2.610233 13 N s
166 -2.605242 16 N s 100 2.100734 9 C s
56 -2.030350 6 C px 58 -2.010826 6 C pz
71 -1.868799 7 C px 55 -1.667702 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856521D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.223437 6 C px 121 -2.084270 13 N s
166 2.091226 16 N s 88 1.883691 8 C pz
71 1.735830 7 C px 86 1.182994 8 C px
9 -1.092542 2 C px 73 1.066607 7 C pz
41 -0.924824 4 C pz 24 -0.842758 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899683D+00
MO Center= -1.5D-01, 3.7D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.445854 6 C px 88 1.342040 8 C pz
71 1.150963 7 C px 9 -0.966246 2 C px
41 -0.796682 4 C pz 73 0.710985 7 C pz
169 0.701353 16 N pz 122 0.618580 13 N px
39 -0.559620 4 C px 86 0.561032 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905180D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715655 7 C s 211 1.241185 19 N s
56 -1.189811 6 C px 26 -1.068939 3 C pz
88 1.032091 8 C pz 8 -0.811910 2 C s
38 -0.812796 4 C s 41 0.689488 4 C pz
24 0.667374 3 C px 122 0.632424 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947538D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.681785 7 C s 73 3.665814 7 C pz
56 -3.311071 6 C px 86 3.113313 8 C px
100 2.495405 9 C s 71 -2.276692 7 C px
169 -2.182713 16 N pz 88 2.165600 8 C pz
23 -2.054034 3 C s 58 -1.807617 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960557D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.244440 16 N px 8 2.124034 2 C s
38 -2.126450 4 C s 124 1.975473 13 N pz
136 -1.979130 14 O s 181 1.980414 17 O s
58 1.716811 6 C pz 86 1.441015 8 C px
122 1.227005 13 N px 24 -1.211545 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969345D+00
MO Center= -5.8D-01, 6.0D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.412331 7 C s 23 -1.961179 3 C s
214 -1.632494 19 N pz 88 1.494728 8 C pz
167 1.258934 16 N px 56 -1.163139 6 C px
124 -1.071523 13 N pz 136 1.028313 14 O s
181 1.026136 17 O s 212 1.005933 19 N px
Vector 191 Occ=0.000000D+00 E= 1.984920D+00
MO Center= 4.4D-02, 2.8D-02, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.871843 15 O s 196 -1.874412 18 O s
169 -1.862897 16 N pz 212 -1.843848 19 N px
226 1.518266 20 O s 241 -1.518769 21 O s
122 -1.369302 13 N px 124 1.318634 13 N pz
55 1.238201 6 C s 85 -1.239765 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995453D+00
MO Center= 3.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.748544 13 N pz 167 -2.412463 16 N px
136 -2.399425 14 O s 181 -2.397596 17 O s
23 -2.146529 3 C s 70 -2.059671 7 C s
151 1.897763 15 O s 196 1.894728 18 O s
168 1.694521 16 N py 8 1.612361 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024315D+00
MO Center= 2.2D-01, 1.3D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.811999 8 C dxy 212 0.811870 19 N px
63 0.782526 6 C dyz 55 0.773534 6 C s
85 -0.772388 8 C s 226 -0.655125 20 O s
241 0.655181 21 O s 8 0.644712 2 C s
38 -0.645601 4 C s 16 -0.575361 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033721D+00
MO Center= -8.7D-01, 4.2D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.705139 19 N px 24 4.594224 3 C px
8 -3.663280 2 C s 38 3.663391 4 C s
226 3.616977 20 O s 241 -3.616509 21 O s
214 -2.911462 19 N pz 26 2.841949 3 C pz
9 2.225370 2 C px 41 1.932036 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050398D+00
MO Center= -1.5D-02, -1.4D-02, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.601016 2 C s 38 2.600505 4 C s
58 -2.488642 6 C pz 55 -2.396100 6 C s
85 -2.396268 8 C s 73 2.177778 7 C pz
86 2.151117 8 C px 100 2.099912 9 C s
23 -1.948656 3 C s 71 -1.340515 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065090D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.877697 3 C dyz 246 0.702156 21 O dxy
26 0.634290 3 C pz 234 -0.607017 20 O dyz
13 -0.563184 2 C dxy 73 0.556783 7 C pz
214 0.554555 19 N pz 70 0.534481 7 C s
100 0.510755 9 C s 28 -0.506319 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084650D+00
MO Center= 2.5D-01, 4.7D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911564 2 C s 38 -2.911706 4 C s
212 2.221705 19 N px 24 -2.186752 3 C px
71 -1.773781 7 C px 56 -1.713081 6 C px
88 -1.692918 8 C pz 226 -1.575167 20 O s
241 1.575226 21 O s 214 1.374668 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107297D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.521985 7 C pz 70 3.389437 7 C s
100 2.495034 9 C s 55 -2.461664 6 C s
85 -2.460436 8 C s 86 2.406929 8 C px
71 -2.177175 7 C px 56 -2.044057 6 C px
121 -2.015456 13 N s 166 -2.015129 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124834D+00
MO Center= 2.4D-01, -9.9D-03, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.636975 7 C s 100 -0.601321 9 C s
63 -0.528728 6 C dyz 16 -0.518657 2 C dyz
107 -0.508964 9 C dyy 43 0.503134 4 C dxy
90 0.501244 8 C dxy 110 0.481977 10 H s
246 0.480084 21 O dxy 85 -0.465038 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146456D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.720291 7 C px 88 2.149364 8 C pz
55 1.910060 6 C s 85 -1.913052 8 C s
8 -1.719741 2 C s 38 1.720514 4 C s
56 1.725234 6 C px 73 1.685525 7 C pz
58 -1.351103 6 C pz 28 0.844932 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172356D+00
MO Center= 4.8D-01, -9.9D-03, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.748415 7 C s 55 -2.052503 6 C s
85 -2.051437 8 C s 73 1.828923 7 C pz
56 -1.356366 6 C px 100 1.200579 9 C s
71 -1.136044 7 C px 88 1.067865 8 C pz
23 -1.053605 3 C s 86 0.913114 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232151D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.919547 19 N s 70 0.862179 7 C s
108 -0.840228 9 C dyz 78 -0.642304 7 C dyz
26 0.631259 3 C pz 100 -0.597932 9 C s
105 0.447448 9 C dxy 110 0.440788 10 H s
169 -0.430256 16 N pz 75 0.412217 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234685D+00
MO Center= 2.1D-01, 4.0D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.388857 6 C px 121 -2.229293 13 N s
166 2.229726 16 N s 86 1.904847 8 C px
88 1.718793 8 C pz 71 1.589165 7 C px
55 0.994120 6 C s 85 -0.994832 8 C s
73 0.982107 7 C pz 58 0.938690 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279072D+00
MO Center= 7.0D-01, 5.3D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.628894 2 C s 38 -3.626559 4 C s
71 -3.612199 7 C px 88 -3.431580 8 C pz
58 2.792827 6 C pz 56 -2.438900 6 C px
73 -2.234394 7 C pz 55 -2.080430 6 C s
85 2.078567 8 C s 121 -1.718209 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301190D+00
MO Center= -5.2D-01, 2.6D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.470043 2 C s 38 5.471671 4 C s
211 -4.429937 19 N s 26 4.338056 3 C pz
55 -3.321893 6 C s 85 -3.322746 8 C s
39 3.230714 4 C px 11 -3.180272 2 C pz
23 -2.812184 3 C s 24 -2.679931 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329263D+00
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.200118 13 N s 166 1.201042 16 N s
56 1.126599 6 C px 86 1.116870 8 C px
9 -0.907184 2 C px 24 -0.861761 3 C px
71 0.845439 7 C px 41 -0.794095 4 C pz
8 0.723594 2 C s 38 -0.725971 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343088D+00
MO Center= -1.1D-01, 6.2D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.661057 19 N s 26 1.639072 3 C pz
70 1.634834 7 C s 23 -1.245381 3 C s
9 -1.045647 2 C px 24 -1.016474 3 C px
39 0.924992 4 C px 8 0.860744 2 C s
38 0.859134 4 C s 214 0.715097 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376236D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.438471 7 C s 219 -1.061849 19 N dyz
246 0.759577 21 O dxy 31 -0.719582 3 C dyz
231 -0.703270 20 O dxy 211 -0.694181 19 N s
26 0.673805 3 C pz 216 0.674437 19 N dxy
56 -0.670915 6 C px 9 -0.650348 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413036D+00
MO Center= 5.7D-01, 1.0D-02, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.925174 7 C s 121 -2.796839 13 N s
166 -2.799721 16 N s 86 2.154547 8 C px
211 2.094188 19 N s 26 -1.889484 3 C pz
56 -1.855281 6 C px 122 1.599885 13 N px
58 -1.487787 6 C pz 169 -1.447225 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415485D+00
MO Center= -2.4D-01, 3.9D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.043781 2 C s 38 -2.040741 4 C s
24 -1.831871 3 C px 121 1.632409 13 N s
166 -1.627115 16 N s 86 -1.353194 8 C px
56 -1.288487 6 C px 122 -1.227865 13 N px
26 -1.130655 3 C pz 169 -1.126440 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463662D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.276776 13 N s 166 1.276386 16 N s
86 1.230526 8 C px 58 1.110733 6 C pz
24 1.028595 3 C px 41 0.882622 4 C pz
11 -0.779238 2 C pz 55 0.651269 6 C s
85 -0.650898 8 C s 26 0.636087 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493613D+00
MO Center= 1.9D-01, -1.5D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.615631 7 C s 88 1.490201 8 C pz
56 -1.309982 6 C px 211 -0.989759 19 N s
8 -0.933675 2 C s 38 -0.935745 4 C s
73 0.882495 7 C pz 167 0.800328 16 N px
214 0.774741 19 N pz 124 -0.763052 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514815D+00
MO Center= 6.9D-04, 9.2D-03, -4.3D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.342418 6 C s 85 -2.341393 8 C s
8 2.091240 2 C s 38 -2.091746 4 C s
88 -1.618949 8 C pz 56 -1.565590 6 C px
41 1.184699 4 C pz 11 -1.158234 2 C pz
169 -1.050064 16 N pz 121 1.025942 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523498D+00
MO Center= 5.7D-01, -5.4D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803073 7 C s 56 -2.134473 6 C px
73 1.710020 7 C pz 88 1.679134 8 C pz
55 -1.548666 6 C s 85 -1.547571 8 C s
86 1.425567 8 C px 71 -1.061761 7 C px
169 -0.692683 16 N pz 26 -0.654026 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536081D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.676710 3 C px 71 -1.496579 7 C px
55 -1.438202 6 C s 85 1.438158 8 C s
41 1.239838 4 C pz 9 1.222281 2 C px
88 -1.200069 8 C pz 26 1.037870 3 C pz
58 1.000759 6 C pz 8 -0.974004 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554702D+00
MO Center= 3.4D-01, -3.6D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.844308 3 C px 9 1.424939 2 C px
41 1.416703 4 C pz 8 -1.278847 2 C s
38 1.279013 4 C s 55 1.167318 6 C s
85 -1.167239 8 C s 86 -1.163440 8 C px
26 1.140780 3 C pz 56 -1.114696 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581553D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.312688 19 N dxy 8 -1.139691 2 C s
38 1.136856 4 C s 246 1.013116 21 O dxy
234 0.947284 20 O dyz 219 0.810942 19 N dyz
24 0.693545 3 C px 28 -0.614788 3 C dxy
46 -0.552929 4 C dyz 55 -0.521723 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595157D+00
MO Center= -6.0D-01, 2.6D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.709524 3 C s 214 2.027806 19 N pz
26 1.392120 3 C pz 41 -1.360225 4 C pz
56 1.347335 6 C px 212 -1.253057 19 N px
211 -1.218368 19 N s 9 1.189434 2 C px
88 -1.149580 8 C pz 73 -1.016642 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621444D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.189103 7 C s 23 4.075570 3 C s
8 -3.058839 2 C s 38 -3.060599 4 C s
56 -2.286081 6 C px 88 2.230161 8 C pz
73 1.983099 7 C pz 26 -1.673903 3 C pz
55 -1.665858 6 C s 85 -1.667190 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688535D+00
MO Center= 4.0D-03, 1.0D-01, 1.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.161364 2 C s 38 -6.159975 4 C s
24 -3.705449 3 C px 55 3.067259 6 C s
85 -3.067266 8 C s 26 -2.291912 3 C pz
58 2.298652 6 C pz 39 -2.159125 4 C px
86 2.108724 8 C px 9 -1.797506 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714447D+00
MO Center= 1.4D-01, 2.9D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.105433 6 C s 85 4.104655 8 C s
70 -3.967388 7 C s 23 3.330489 3 C s
8 -2.880947 2 C s 38 -2.882052 4 C s
121 2.522822 13 N s 166 2.521795 16 N s
73 -2.141580 7 C pz 39 -2.074473 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740127D+00
MO Center= 7.7D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.602150 13 N s 166 -3.601773 16 N s
151 -2.510316 15 O s 196 2.510991 18 O s
8 -1.704491 2 C s 38 1.705726 4 C s
136 -1.304156 14 O s 181 1.303542 17 O s
24 1.213889 3 C px 154 -1.070238 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757547D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.423042 19 N s 55 3.279266 6 C s
85 3.280242 8 C s 8 -2.755135 2 C s
38 -2.753188 4 C s 136 2.119794 14 O s
181 2.119828 17 O s 121 -2.094651 13 N s
166 -2.095803 16 N s 70 -1.965245 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765383D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636841 15 O s 196 2.635414 18 O s
211 1.905266 19 N s 8 -1.861409 2 C s
38 -1.862064 4 C s 124 1.586129 13 N pz
121 -1.359691 13 N s 166 -1.359285 16 N s
199 1.261697 18 O pz 168 1.230209 16 N py
Vector 225 Occ=0.000000D+00 E= 2.774061D+00
MO Center= -1.4D+00, 3.3D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404463 19 N px 226 -3.379695 20 O s
241 3.379928 21 O s 214 2.106179 19 N pz
242 1.823602 21 O px 229 1.689024 20 O pz
24 -1.216394 3 C px 232 -0.986135 20 O dxz
245 0.966352 21 O dxx 151 0.946788 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783151D+00
MO Center= 1.9D-01, 9.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.257546 14 O s 181 -2.257708 17 O s
8 2.153857 2 C s 38 -2.153777 4 C s
212 1.745957 19 N px 124 -1.646817 13 N pz
151 -1.616527 15 O s 196 1.616300 18 O s
226 -1.568813 20 O s 241 1.568591 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812993D+00
MO Center= -6.1D-01, 1.5D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.744586 3 C s 70 -5.288696 7 C s
55 5.023553 6 C s 85 5.023675 8 C s
211 -4.509022 19 N s 8 -4.305611 2 C s
38 -4.305847 4 C s 73 -2.466205 7 C pz
86 -2.211991 8 C px 39 -2.189326 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876245D+00
MO Center= 3.4D-01, 2.2D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.084934 3 C s 8 -4.528450 2 C s
38 -4.529023 4 C s 55 3.512759 6 C s
85 3.512103 8 C s 39 -2.486883 4 C px
11 2.227209 2 C pz 58 2.227173 6 C pz
86 -2.118290 8 C px 70 -2.018422 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897609D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.577033 2 C s 38 -1.583167 4 C s
24 -0.977827 3 C px 172 0.897614 16 N dxz
212 0.813264 19 N px 55 0.797458 6 C s
85 -0.788948 8 C s 129 0.791205 13 N dyz
171 0.768826 16 N dxy 88 -0.728028 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900459D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.804729 6 C s 85 5.806310 8 C s
70 -5.460989 7 C s 8 -4.624732 2 C s
38 -4.621735 4 C s 23 3.813262 3 C s
39 -3.094762 4 C px 73 -3.012226 7 C pz
11 2.856906 2 C pz 26 -2.803395 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998415D+00
MO Center= -1.9D-01, 5.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.726205 2 C s 38 -1.725838 4 C s
71 -1.294660 7 C px 88 -1.234731 8 C pz
58 1.008468 6 C pz 24 -0.924064 3 C px
56 -0.877024 6 C px 172 -0.814157 16 N dxz
73 -0.800414 7 C pz 91 0.691054 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007300D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.252797 7 C s 23 3.027221 3 C s
55 1.468253 6 C s 85 1.468824 8 C s
56 1.380028 6 C px 73 -1.211700 7 C pz
211 -1.128464 19 N s 217 -1.082959 19 N dxz
86 -1.072145 8 C px 9 1.050895 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075822D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305353 3 C px 41 1.280270 4 C pz
9 1.193319 2 C px 88 -1.192519 8 C pz
91 1.088761 8 C dxz 56 -1.082219 6 C px
71 -1.077855 7 C px 44 1.055880 4 C dxz
26 0.807361 3 C pz 73 -0.667118 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272628D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910962 2 C s 38 2.910985 4 C s
23 -2.771086 3 C s 55 -2.701934 6 C s
85 -2.701803 8 C s 70 2.086860 7 C s
39 1.650478 4 C px 73 1.654591 7 C pz
86 1.609878 8 C px 11 -1.474686 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546617D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.751734 20 O s 241 2.750987 21 O s
136 2.633320 14 O s 181 2.632629 17 O s
151 1.531771 15 O s 196 1.531109 18 O s
55 -1.263514 6 C s 85 -1.263533 8 C s
211 -1.238206 19 N s 214 -1.242417 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588089D+00
MO Center= 6.9D-01, -9.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.092961 15 O s 196 -3.093911 18 O s
136 2.932052 14 O s 181 -2.933304 17 O s
121 -1.679945 13 N s 166 1.680437 16 N s
122 -1.450369 13 N px 169 -1.237879 16 N pz
86 -0.925792 8 C px 58 -0.917536 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639219D+00
MO Center= -2.4D-01, -2.1D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.959480 20 O s 241 2.960122 21 O s
151 -2.232669 15 O s 196 -2.231595 18 O s
136 -2.169551 14 O s 181 -2.168720 17 O s
211 -1.985008 19 N s 121 1.930753 13 N s
166 1.930079 16 N s 214 -1.100312 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720171D+00
MO Center= -4.4D-01, 3.0D-03, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.905169 19 N s 226 -2.422886 20 O s
241 -2.422027 21 O s 121 1.800592 13 N s
166 1.800676 16 N s 58 1.582040 6 C pz
86 -1.422051 8 C px 8 -1.388416 2 C s
38 -1.388399 4 C s 11 1.138604 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732639D+00
MO Center= 6.2D-01, -4.6D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.383357 14 O s 181 -4.388082 17 O s
151 -4.182004 15 O s 196 4.187097 18 O s
124 -2.596562 13 N pz 167 -2.177087 16 N px
168 1.661916 16 N py 123 -1.553341 13 N py
169 1.295281 16 N pz 182 -1.240599 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752208D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.354983 15 O s 196 -4.349517 18 O s
136 4.170577 14 O s 181 4.165258 17 O s
124 -2.571827 13 N pz 167 2.045125 16 N px
168 -1.661965 16 N py 123 -1.575572 13 N py
169 -1.489903 16 N pz 182 1.185709 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802272D+00
MO Center= 1.4D-01, -9.8D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.134843 20 O s 241 -3.134492 21 O s
121 3.110675 13 N s 166 -3.110336 16 N s
86 -2.411266 8 C px 212 -2.289983 19 N px
56 -1.966030 6 C px 24 1.879027 3 C px
58 -1.714785 6 C pz 8 -1.696892 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847956D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.936615 19 N s 26 -3.030932 3 C pz
121 -2.016873 13 N s 166 -2.016551 16 N s
214 -1.949442 19 N pz 86 1.927309 8 C px
70 1.912193 7 C s 24 1.873772 3 C px
56 -1.695906 6 C px 73 1.647917 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881084D+00
MO Center= -1.3D+00, 5.9D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.928984 20 O s 241 -6.928799 21 O s
212 -5.098481 19 N px 24 3.887914 3 C px
214 -3.154512 19 N pz 26 2.404971 3 C pz
242 -2.301913 21 O px 229 -2.177242 20 O pz
41 2.145161 4 C pz 9 1.925978 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958265D+00
MO Center= -5.0D-02, 2.1D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344271 7 C s 4 1.315106 2 C s
34 1.315054 4 C s 51 1.142267 6 C s
81 1.142325 8 C s 19 1.130284 3 C s
77 -0.832763 7 C dyy 74 -0.796791 7 C dxx
79 -0.789759 7 C dzz 15 -0.785284 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007928D+00
MO Center= -2.1D-01, 1.6D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755468 2 C s 34 -1.755862 4 C s
12 -1.158660 2 C dxx 47 1.124155 4 C dzz
51 -1.114166 6 C s 81 1.114255 8 C s
42 1.104782 4 C dxx 15 -1.084078 2 C dyy
45 1.084428 4 C dyy 17 -1.069876 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016197D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.831023 7 C s 19 -1.384571 3 C s
74 -1.145496 7 C dxx 79 -1.145572 7 C dzz
77 -1.103560 7 C dyy 151 -1.023137 15 O s
196 -1.022852 18 O s 4 -0.980620 2 C s
34 -0.979974 4 C s 8 -0.927848 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171543D+00
MO Center= 1.0D+00, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.138202 9 C s 96 2.205111 9 C s
109 -1.607236 9 C dzz 107 -1.578162 9 C dyy
104 -1.569980 9 C dxx 73 1.467179 7 C pz
56 -1.314723 6 C px 70 1.307195 7 C s
151 -1.249411 15 O s 196 -1.249229 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252881D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.883174 2 C s 38 -1.883102 4 C s
51 1.670153 6 C s 81 -1.670059 8 C s
55 1.323138 6 C s 85 -1.323141 8 C s
94 1.308599 8 C dzz 64 -1.298791 6 C dzz
59 -1.271542 6 C dxx 89 1.260042 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304405D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.980014 3 C s 19 1.730442 3 C s
8 -1.709766 2 C s 38 -1.709709 4 C s
70 1.713924 7 C s 27 -1.401622 3 C dxx
66 1.406358 7 C s 32 -1.366150 3 C dzz
26 -1.264612 3 C pz 100 -1.246185 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600148D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.182505 2 C s 23 -3.187705 3 C s
38 3.182540 4 C s 70 3.159301 7 C s
55 -3.109761 6 C s 85 -3.109785 8 C s
39 1.443017 4 C px 26 1.310293 3 C pz
11 -1.259769 2 C pz 86 1.189933 8 C px
center of mass
--------------
x = -0.03294993 y = -0.00078003 z = 0.05318797
moments of inertia (a.u.)
------------------
3461.489110484657 206.315295885760 86.314932465152
206.315295885760 6622.946812494747 -78.846338109732
86.314932465152 -78.846338109732 3358.444545274777
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 0.312062 0.367658 0.367658 -0.423255
1 0 1 0 0.037122 -0.071668 -0.071668 0.180457
1 0 0 1 -0.502479 -0.600008 -0.600008 0.697538
2 2 0 0 -77.580485 -869.455810 -869.455810 1661.331135
2 1 1 0 1.840048 52.686253 52.686253 -103.532459
2 1 0 1 -2.248642 29.883265 29.883265 -62.015172
2 0 2 0 -64.582008 -58.325896 -58.325896 52.069784
2 0 1 1 -1.793348 -20.221610 -20.221610 38.649873
2 0 0 2 -75.583149 -903.604792 -903.604792 1731.626435
Line search:
step= 1.00 grad=-6.3D-07 hess= 5.2D-07 energy= -884.157205 mode=accept
new step= 1.00 predicted energy= -884.157205
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09065602 -0.02795970 2.34726440
2 C 6.0000 0.56994466 -0.01416078 1.38826859
3 C 6.0000 -0.82029455 0.04077595 1.32923978
4 C 6.0000 -1.49392512 0.09012291 0.11142679
5 H 1.0000 -2.58255185 0.15764475 0.07479172
6 C 6.0000 -0.73981560 0.05458653 -1.06407530
7 C 6.0000 0.67711656 -0.00384220 -1.09481714
8 C 6.0000 1.28267182 -0.04758882 0.18716116
9 C 6.0000 1.47133565 0.05399923 -2.37396946
10 H 1.0000 1.65735491 -0.96343338 -2.75727077
11 H 1.0000 0.92480996 0.59900574 -3.15500671
12 H 1.0000 2.45102942 0.52233377 -2.21084519
13 N 7.0000 2.75995655 -0.14768700 0.33686634
14 O 8.0000 3.25802202 0.39260422 1.33307140
15 O 8.0000 3.37914894 -0.78975878 -0.52301779
16 N 7.0000 -1.53628368 0.06928187 -2.32114374
17 O 8.0000 -2.60762579 0.68896261 -2.29605282
18 O 8.0000 -1.08980252 -0.56422225 -3.28778304
19 N 7.0000 -1.60010487 0.05971291 2.59122372
20 O 8.0000 -0.95849457 0.01962029 3.64931962
21 O 8.0000 -2.83280458 0.11471783 2.48973224
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9069779554
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4232550002 0.1804573411 0.6975375681
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1803.2
Time prior to 1st pass: 1803.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572053350 -1.98D+03 7.78D-06 3.54D-07 1811.9
d= 0,ls=0.0,diis 2 -884.1572045214 8.14D-07 6.53D-06 8.12D-06 1820.5
Total DFT energy = -884.157204521357
One electron energy = -3375.218288239389
Coulomb energy = 1509.909640511354
Exchange-Corr. energy = -110.755534748682
Nuclear repulsion energy = 1091.906977955360
Numeric. integr. density = 116.000017267579
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883513D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.991094 18 O s 146 0.053219 15 O s
192 0.026862 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883512D+01
MO Center= 3.4D+00, -7.9D-01, -5.3D-01, r^2= 9.4D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.991094 15 O s 191 -0.053232 18 O s
147 0.026864 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883426D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992088 17 O s 131 -0.029644 14 O s
177 0.026907 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883426D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992089 14 O s 176 0.029651 17 O s
132 0.026907 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -9.6D-01, 2.0D-02, 3.6D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992102 20 O s 236 -0.028401 21 O s
222 0.026800 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -2.8D+00, 1.1D-01, 2.5D+00, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992103 21 O s 221 0.028439 20 O s
237 0.026806 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425757D+01
MO Center= -1.5D+00, 6.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992466 16 N s 162 0.036266 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425757D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992466 13 N s 117 0.036265 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425535D+01
MO Center= -1.6D+00, 6.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001060D+01
MO Center= 7.3D-02, 1.4D-02, -5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.767471 6 C s 80 0.628824 8 C s
51 0.041106 6 C s 81 0.033695 8 C s
Vector 11 Occ=2.000000D+00 E=-1.001059D+01
MO Center= 4.7D-01, -6.5D-03, -3.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.767617 8 C s 50 -0.629002 6 C s
81 0.041041 8 C s 51 -0.033615 6 C s
Vector 12 Occ=2.000000D+00 E=-1.000538D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000118D+01
MO Center= 6.8D-01, -3.8D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053202 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979163D+00
MO Center= -1.4D+00, 8.8D-02, 1.4D-01, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.981306 4 C s 3 -0.147847 2 C s
34 0.053147 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979162D+00
MO Center= 5.2D-01, -1.2D-02, 1.4D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.981308 2 C s 33 0.147863 4 C s
4 0.053181 2 C s 8 -0.025612 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935481D+00
MO Center= 1.5D+00, 5.4D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152889D+00
MO Center= 6.1D-01, -5.1D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.252326 16 N s 117 0.246422 13 N s
166 0.169550 16 N s 177 0.166368 17 O s
121 0.165330 13 N s 192 0.165985 18 O s
132 0.162461 14 O s 147 0.162079 15 O s
196 0.138304 18 O s 151 0.135065 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152784D+00
MO Center= 7.2D-01, -5.6D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251080 13 N s 162 -0.245145 16 N s
121 0.179318 13 N s 166 -0.175337 16 N s
132 0.166198 14 O s 147 0.166079 15 O s
177 -0.162285 17 O s 192 -0.162177 18 O s
136 0.137585 14 O s 151 0.137736 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149801D+00
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352802 19 N s 211 0.241788 19 N s
222 0.232222 20 O s 237 0.232197 21 O s
226 0.189941 20 O s 241 0.189917 21 O s
206 -0.164233 19 N s 238 0.129882 21 O px
225 -0.109932 20 O pz 221 -0.105828 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915460D-01
MO Center= 5.8D-01, -5.2D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.227106 17 O s 192 -0.227598 18 O s
196 -0.218881 18 O s 132 0.217071 14 O s
147 -0.217501 15 O s 181 0.217768 17 O s
136 0.208191 14 O s 151 -0.209229 15 O s
120 0.189636 13 N pz 163 -0.162196 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914244D-01
MO Center= 7.9D-01, -6.4D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.228108 15 O s 132 0.226663 14 O s
151 -0.218036 15 O s 192 0.218034 18 O s
136 0.216464 14 O s 177 -0.216613 17 O s
196 0.208345 18 O s 181 -0.206821 17 O s
120 0.198139 13 N pz 163 0.154531 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889456D-01
MO Center= -1.8D+00, 6.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314512 20 O s 241 -0.314529 21 O s
222 0.312677 20 O s 237 -0.312696 21 O s
208 0.277057 19 N px 210 0.171408 19 N pz
221 -0.141326 20 O s 236 0.141334 21 O s
238 -0.128405 21 O px 225 -0.118118 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677605D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184096 6 C s 81 0.184088 8 C s
19 0.176114 3 C s 66 0.176713 7 C s
4 0.161457 2 C s 34 0.161459 4 C s
55 0.130412 6 C s 85 0.130411 8 C s
23 0.124663 3 C s 50 -0.095547 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922812D-01
MO Center= -3.0D-01, 2.6D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262844 3 C s 66 -0.192485 7 C s
210 -0.163541 19 N pz 23 0.161269 3 C s
18 -0.131784 3 C s 70 -0.118542 7 C s
211 0.114697 19 N s 51 -0.110271 6 C s
81 -0.110147 8 C s 4 0.101442 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875950D-01
MO Center= 2.2D-01, -3.5D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227553 6 C s 81 -0.227620 8 C s
118 0.179551 13 N px 165 0.151699 16 N pz
4 -0.150162 2 C s 34 0.150209 4 C s
55 0.140961 6 C s 85 -0.141004 8 C s
50 -0.113466 6 C s 80 0.113500 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156180D-01
MO Center= 5.5D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243175 9 C s 100 0.230383 9 C s
66 0.184937 7 C s 70 0.169250 7 C s
95 -0.129478 9 C s 52 0.119554 6 C px
210 -0.116453 19 N pz 211 0.115441 19 N s
118 0.111296 13 N px 84 -0.107067 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835614D-01
MO Center= -2.2D-01, 4.0D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187291 19 N s 118 -0.176232 13 N px
210 -0.176075 19 N pz 82 0.171340 8 C px
22 0.164890 3 C pz 121 0.159292 13 N s
166 0.159325 16 N s 54 -0.152951 6 C pz
207 0.151560 19 N s 165 0.148520 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729386D-01
MO Center= -1.1D-01, -1.6D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235765 2 C s 34 -0.235746 4 C s
8 0.228593 2 C s 38 -0.228572 4 C s
20 0.170192 3 C px 121 -0.166111 13 N s
166 0.166086 16 N s 54 -0.160888 6 C pz
118 0.138830 13 N px 82 -0.134112 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339299D-01
MO Center= 4.8D-01, 3.8D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277723 9 C s 96 0.246822 9 C s
211 -0.190601 19 N s 66 -0.161305 7 C s
69 -0.159267 7 C pz 52 -0.155848 6 C px
8 0.151998 2 C s 38 0.151997 4 C s
70 -0.147957 7 C s 84 0.133318 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603063D-01
MO Center= 4.7D-01, 1.3D-02, -7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262879 13 N s 166 -0.262970 16 N s
136 -0.239276 14 O s 181 0.239346 17 O s
67 -0.192807 7 C px 151 -0.188877 15 O s
196 0.188976 18 O s 117 0.168830 13 N s
162 -0.168888 16 N s 55 0.163487 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561215D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245068 19 N s 151 0.202835 15 O s
196 0.202765 18 O s 226 -0.197899 20 O s
241 -0.197907 21 O s 121 -0.191555 13 N s
166 -0.191450 16 N s 5 0.180284 2 C px
37 -0.169478 4 C pz 19 -0.159502 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285724D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267913 20 O s 241 0.267882 21 O s
211 -0.229245 19 N s 210 -0.187832 19 N pz
238 -0.180925 21 O px 223 0.174527 20 O px
136 0.155389 14 O s 181 0.155377 17 O s
222 0.149048 20 O s 237 0.149036 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211637D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182449 13 N py 164 -0.181260 16 N py
20 0.162164 3 C px 37 -0.160999 4 C pz
84 -0.159087 8 C pz 120 -0.157149 13 N pz
52 -0.148546 6 C px 5 -0.142097 2 C px
149 0.141406 15 O py 165 0.141928 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082875D-01
MO Center= 2.6D-01, -2.3D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.246288 13 N py 164 0.232988 16 N py
163 0.182407 16 N px 134 0.157447 14 O py
209 0.157613 19 N py 179 0.156541 17 O py
150 -0.151832 15 O pz 120 -0.144383 13 N pz
193 0.128452 18 O px 123 0.127037 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023758D-01
MO Center= -1.4D+00, 6.7D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464349 19 N py 213 0.239908 19 N py
239 0.234805 21 O py 224 0.232220 20 O py
21 0.127172 3 C py 243 0.120342 21 O py
228 0.119094 20 O py 163 -0.076867 16 N px
119 -0.063404 13 N py 136 -0.062381 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988430D-01
MO Center= 2.0D-01, 3.8D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238604 13 N px 165 0.197229 16 N pz
82 -0.182370 8 C px 7 -0.173750 2 C pz
54 -0.169229 6 C pz 136 -0.145964 14 O s
181 0.145879 17 O s 163 0.140723 16 N px
35 -0.133685 4 C px 135 -0.130137 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932346D-01
MO Center= 6.2D-03, 7.8D-02, -3.6D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191826 14 O s 181 -0.191831 17 O s
164 0.189397 16 N py 119 0.178029 13 N py
135 -0.172822 14 O pz 118 0.165997 13 N px
178 0.163773 17 O px 5 0.160795 2 C px
23 -0.161276 3 C s 165 -0.141197 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895361D-01
MO Center= 4.7D-01, -6.8D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268105 13 N py 164 -0.267578 16 N py
151 0.199360 15 O s 196 -0.199411 18 O s
178 -0.176060 17 O px 136 -0.173713 14 O s
181 0.173717 17 O s 195 0.173196 18 O pz
150 -0.154771 15 O pz 135 -0.148746 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793933D-01
MO Center= 2.0D-01, -9.7D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200215 15 O s 196 0.200180 18 O s
120 0.189541 13 N pz 8 -0.164042 2 C s
38 -0.164052 4 C s 35 0.158593 4 C px
7 -0.151388 2 C pz 136 -0.147550 14 O s
181 -0.147585 17 O s 195 -0.148094 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733595D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275248 20 O s 238 -0.274628 21 O px
241 0.275299 21 O s 208 0.260943 19 N px
225 -0.257126 20 O pz 210 0.161394 19 N pz
120 0.153952 13 N pz 222 -0.138954 20 O s
237 0.138984 21 O s 163 0.136991 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643189D-01
MO Center= 3.4D-01, -3.4D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186676 7 C s 99 0.166869 9 C pz
120 0.156663 13 N pz 210 0.150023 19 N pz
7 0.147465 2 C pz 151 0.147712 15 O s
196 0.147712 18 O s 136 -0.136990 14 O s
181 -0.136990 17 O s 66 0.130164 7 C s
Vector 42 Occ=2.000000D+00 E=-4.543956D-01
MO Center= -4.0D-02, 4.9D-02, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191197 13 N pz 84 -0.173664 8 C pz
163 0.169058 16 N px 238 0.165283 21 O px
37 -0.163022 4 C pz 67 0.159193 7 C px
41 -0.148964 4 C pz 208 -0.148683 19 N px
52 -0.147769 6 C px 225 0.145955 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161134D-01
MO Center= 8.9D-01, -8.5D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320702 9 C py 68 0.247133 7 C py
110 -0.181437 10 H s 102 0.159467 9 C py
53 0.144702 6 C py 83 0.143482 8 C py
72 0.126605 7 C py 111 -0.122919 10 H s
6 0.100007 2 C py 36 0.098210 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034157D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255183 4 C px 5 0.246412 2 C px
20 -0.237056 3 C px 97 0.171167 9 C px
1 0.166060 1 H s 48 -0.166055 5 H s
7 0.162683 2 C pz 37 0.147638 4 C pz
9 0.146173 2 C px 22 -0.146657 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878408D-01
MO Center= 6.2D-01, 5.9D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313151 7 C pz 99 -0.286933 9 C pz
84 -0.199683 8 C pz 67 -0.193736 7 C px
7 0.192157 2 C pz 97 0.180784 9 C px
52 0.179225 6 C px 103 -0.157983 9 C pz
35 -0.147978 4 C px 37 0.133800 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759402D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271220 9 C py 21 -0.228920 3 C py
6 -0.210562 2 C py 36 -0.210507 4 C py
110 -0.175654 10 H s 83 -0.150399 8 C py
53 -0.149237 6 C py 102 0.138810 9 C py
25 -0.129822 3 C py 111 -0.128844 10 H s
Vector 47 Occ=2.000000D+00 E=-3.748962D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308252 9 C px 112 -0.197142 11 H s
114 0.197262 12 H s 99 0.190687 9 C pz
113 -0.159376 11 H s 115 0.159493 12 H s
84 0.152154 8 C pz 101 0.149829 9 C px
35 -0.147989 4 C px 67 -0.136545 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067381D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267838 8 C py 53 -0.266216 6 C py
6 0.247342 2 C py 36 -0.244901 4 C py
10 0.168737 2 C py 40 -0.168147 4 C py
87 0.164620 8 C py 57 -0.163394 6 C py
224 0.153612 20 O py 239 -0.153417 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007188D-01
MO Center= 7.3D-01, -7.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279790 15 O py 134 0.272091 14 O py
179 0.269588 17 O py 194 -0.270629 18 O py
153 -0.196825 15 O py 150 0.190317 15 O pz
198 -0.190918 18 O py 193 -0.189237 18 O px
138 0.187986 14 O py 183 0.185934 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970641D-01
MO Center= 7.3D-01, -5.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280246 15 O py 194 0.278149 18 O py
134 0.270536 14 O py 179 -0.264534 17 O py
153 -0.194333 15 O py 198 0.193291 18 O py
135 -0.190832 14 O pz 138 0.189370 14 O py
183 -0.184900 17 O py 178 -0.166488 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951566D-01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449127 20 O py 239 -0.449219 21 O py
228 0.312362 20 O py 243 -0.312457 21 O py
83 -0.097669 8 C py 53 0.096936 6 C py
6 -0.075436 2 C py 87 -0.075692 8 C py
57 0.075274 6 C py 36 0.074599 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920957D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.236677 3 C py 68 -0.209817 7 C py
148 -0.196122 15 O px 193 0.161471 18 O px
25 0.146529 3 C py 240 -0.146759 21 O pz
53 -0.143755 6 C py 72 -0.143724 7 C py
83 -0.138559 8 C py 23 -0.137788 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893247D-01
MO Center= -6.1D-02, 1.1D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257736 14 O px 180 -0.257958 17 O pz
21 0.222820 3 C py 137 0.175278 14 O px
184 -0.174312 17 O pz 68 -0.170196 7 C py
148 0.158509 15 O px 25 0.154456 3 C py
195 -0.154283 18 O pz 240 0.154275 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790666D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328571 21 O pz 225 0.287240 20 O pz
23 0.260479 3 C s 244 0.225744 21 O pz
223 -0.224037 20 O px 133 -0.203094 14 O px
229 0.201536 20 O pz 180 0.192325 17 O pz
22 0.169597 3 C pz 238 -0.157122 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773516D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305252 15 O px 133 0.274627 14 O px
180 0.234742 17 O pz 193 0.228867 18 O px
195 0.226818 18 O pz 152 0.217478 15 O px
137 0.194032 14 O px 82 0.167259 8 C px
199 0.166066 18 O pz 184 0.164176 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638507D-01
MO Center= 6.8D-01, -2.0D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294064 18 O px 148 0.284968 15 O px
180 0.245548 17 O pz 197 -0.201911 18 O px
133 -0.199568 14 O px 150 0.196141 15 O pz
152 0.191918 15 O px 184 0.164196 17 O pz
195 -0.161993 18 O pz 68 -0.141814 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635561D-01
MO Center= -1.7D+00, 6.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469886 21 O pz 223 0.450482 20 O px
244 0.316036 21 O pz 227 0.308091 20 O px
225 -0.149753 20 O pz 8 -0.127822 2 C s
38 0.127477 4 C s 88 0.120530 8 C pz
41 -0.103796 4 C pz 9 -0.095606 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582586D-01
MO Center= 5.5D-01, 2.4D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301002 17 O pz 133 0.271912 14 O px
193 -0.257783 18 O px 148 -0.214269 15 O px
184 0.203589 17 O pz 150 -0.189862 15 O pz
137 0.182487 14 O px 197 -0.174183 18 O px
134 -0.173132 14 O py 179 0.157712 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509177D-01
MO Center= -5.1D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304102 7 C py 209 0.304050 19 N py
72 0.281667 7 C py 224 -0.266039 20 O py
239 -0.266191 21 O py 228 -0.221629 20 O py
243 -0.221722 21 O py 213 0.213351 19 N py
25 0.182343 3 C py 10 -0.161993 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483254D-01
MO Center= 3.2D-01, -3.7D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251403 4 C py 6 0.249202 2 C py
10 0.250254 2 C py 36 -0.249312 4 C py
119 -0.232694 13 N py 164 0.227611 16 N py
149 0.201813 15 O py 194 -0.199985 18 O py
134 0.190416 14 O py 179 -0.185218 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358680D-01
MO Center= -5.5D-02, -1.4D-02, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274065 19 N py 119 0.254984 13 N py
164 0.250194 16 N py 224 -0.214767 20 O py
239 -0.214476 21 O py 123 0.209863 13 N py
168 0.207849 16 N py 213 0.204434 19 N py
70 -0.195075 7 C s 149 -0.195954 15 O py
Vector 62 Occ=0.000000D+00 E=-7.379944D-02
MO Center= 2.2D-01, 8.1D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352336 6 C py 87 -0.350896 8 C py
53 0.323486 6 C py 83 -0.323450 8 C py
10 0.296168 2 C py 40 -0.293662 4 C py
6 0.237033 2 C py 36 -0.236089 4 C py
119 0.232357 13 N py 164 -0.226410 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526674D-02
MO Center= -3.6D-01, 1.6D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371526 3 C py 209 -0.355209 19 N py
21 0.342862 3 C py 72 0.335708 7 C py
68 0.304013 7 C py 213 -0.285633 19 N py
57 -0.218578 6 C py 87 -0.216142 8 C py
53 -0.207460 6 C py 83 -0.205424 8 C py
Vector 64 Occ=0.000000D+00 E= 9.192156D-03
MO Center= -8.4D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773476 13 N s 166 0.773516 16 N s
211 0.674522 19 N s 55 -0.589674 6 C s
85 -0.589621 8 C s 2 0.525622 1 H s
49 0.525654 5 H s 100 0.485114 9 C s
23 -0.425345 3 C s 86 -0.333361 8 C px
Vector 65 Occ=0.000000D+00 E= 4.924591D-02
MO Center= -2.8D-02, -5.7D-02, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.498318 10 H s 25 -0.488089 3 C py
10 0.448352 2 C py 40 0.445241 4 C py
87 -0.374058 8 C py 57 -0.368367 6 C py
21 -0.347931 3 C py 102 0.296548 9 C py
6 0.294760 2 C py 36 0.294371 4 C py
Vector 66 Occ=0.000000D+00 E= 6.343622D-02
MO Center= 2.4D-01, 6.6D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.813957 13 N s 166 -0.813814 16 N s
2 0.727983 1 H s 49 -0.728367 5 H s
113 -0.552385 11 H s 115 0.551734 12 H s
9 -0.379328 2 C px 39 -0.380244 4 C px
101 -0.371192 9 C px 86 -0.338170 8 C px
Vector 67 Occ=0.000000D+00 E= 6.475876D-02
MO Center= -1.8D-02, 7.8D-02, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.143683 9 C s 211 -0.898367 19 N s
58 0.547021 6 C pz 2 -0.538673 1 H s
49 -0.538132 5 H s 11 0.486483 2 C pz
113 -0.483548 11 H s 115 -0.484161 12 H s
86 -0.475209 8 C px 39 -0.406476 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473561D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.864863 9 C s 111 -1.247480 10 H s
113 -0.815237 11 H s 115 -0.815682 12 H s
121 -0.586996 13 N s 166 -0.587293 16 N s
70 -0.488248 7 C s 103 -0.464265 9 C pz
211 0.381484 19 N s 101 0.274235 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066081D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196503 11 H s 115 -1.196119 12 H s
101 0.894047 9 C px 55 0.776537 6 C s
85 -0.776592 8 C s 103 0.553057 9 C pz
121 0.543076 13 N s 166 -0.542654 16 N s
11 -0.318039 2 C pz 97 0.287459 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162767D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302382 1 H s 49 1.302484 5 H s
39 1.068601 4 C px 26 1.041037 3 C pz
211 -0.991741 19 N s 11 -0.900752 2 C pz
73 0.761480 7 C pz 86 0.700957 8 C px
24 -0.642977 3 C px 100 0.623743 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288478D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308132 10 H s 102 1.171934 9 C py
113 -0.886762 11 H s 115 -0.886877 12 H s
70 0.743652 7 C s 98 0.414236 9 C py
72 -0.374602 7 C py 23 0.355344 3 C s
8 -0.281256 2 C s 38 -0.281497 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351677D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206326 1 H s 49 -1.206169 5 H s
8 -1.103072 2 C s 38 1.103174 4 C s
55 -0.771593 6 C s 85 0.771739 8 C s
121 -0.770398 13 N s 166 0.770330 16 N s
39 -0.580544 4 C px 9 -0.432970 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518424D-01
MO Center= 5.6D-01, 4.9D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.886349 7 C s 23 1.495844 3 C s
103 -0.957136 9 C pz 100 -0.872096 9 C s
55 -0.782232 6 C s 85 -0.782057 8 C s
41 -0.612217 4 C pz 111 -0.596658 10 H s
101 0.574831 9 C px 9 0.559696 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804240D-01
MO Center= 3.2D-01, 1.7D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837553 13 N s 166 -0.837918 16 N s
122 0.720042 13 N px 136 -0.682818 14 O s
181 0.683158 17 O s 24 0.659044 3 C px
8 -0.539661 2 C s 38 0.539121 4 C s
169 0.538467 16 N pz 167 0.521951 16 N px
Vector 75 Occ=0.000000D+00 E= 1.836029D-01
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.164933 19 N s 214 0.983089 19 N pz
70 0.908786 7 C s 226 -0.850119 20 O s
241 -0.850049 21 O s 26 0.775439 3 C pz
242 -0.612928 21 O px 212 -0.607025 19 N px
227 0.532550 20 O px 9 -0.499661 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928071D-01
MO Center= 8.0D-01, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.108495 9 C s 122 0.733919 13 N px
8 0.727940 2 C s 38 0.728348 4 C s
121 0.707171 13 N s 166 0.706398 16 N s
58 -0.655173 6 C pz 169 -0.654250 16 N pz
151 -0.617026 15 O s 196 -0.616729 18 O s
Vector 77 Occ=0.000000D+00 E= 2.025839D-01
MO Center= -1.8D-01, 8.7D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153397 2 C pz 58 -1.119955 6 C pz
55 -1.100698 6 C s 85 1.100544 8 C s
86 -1.070148 8 C px 39 0.937864 4 C px
41 -0.699028 4 C pz 8 -0.693169 2 C s
38 0.693056 4 C s 2 -0.678628 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107217D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.847293 7 C pz 100 1.698646 9 C s
23 1.599203 3 C s 103 1.262261 9 C pz
71 -1.140598 7 C px 55 -1.009268 6 C s
85 -1.009569 8 C s 86 0.949916 8 C px
58 -0.911716 6 C pz 9 0.900840 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400435D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170694 6 C s 85 -2.169999 8 C s
71 1.229332 7 C px 41 0.849955 4 C pz
24 0.797967 3 C px 73 0.760747 7 C pz
9 0.650242 2 C px 101 -0.637083 9 C px
11 -0.598650 2 C pz 113 -0.558327 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518598D-01
MO Center= -2.1D-03, 5.1D-03, 4.6D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.893217 3 C s 55 -1.068901 6 C s
85 -1.070244 8 C s 41 -0.993635 4 C pz
9 0.843449 2 C px 70 -0.744049 7 C s
88 -0.698227 8 C pz 56 0.681422 6 C px
167 0.609897 16 N px 136 0.592711 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634631D-01
MO Center= -6.7D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832187 13 N pz 212 -0.813182 19 N px
167 0.705568 16 N px 136 -0.680901 14 O s
181 0.681108 17 O s 151 0.641776 15 O s
196 -0.641935 18 O s 226 0.636296 20 O s
241 -0.636200 21 O s 168 -0.573995 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553980D-01
MO Center= 3.2D-01, 5.9D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.574693 2 C s 38 3.550390 4 C s
23 -2.960491 3 C s 55 -2.869454 6 C s
85 -2.875073 8 C s 39 2.679039 4 C px
86 2.649870 8 C px 73 2.625693 7 C pz
58 -2.576930 6 C pz 26 2.455918 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556783D-01
MO Center= -1.6D-01, 8.4D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403456 4 C pz 9 3.112949 2 C px
24 3.092442 3 C px 88 -2.934326 8 C pz
71 -2.829376 7 C px 56 -2.713078 6 C px
26 1.975008 3 C pz 73 -1.686938 7 C pz
11 -1.379872 2 C pz 58 1.088904 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.665813D-01
MO Center= 3.2D-01, -4.0D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.442923 7 C s 56 -2.214628 6 C px
73 1.933609 7 C pz 88 1.819819 8 C pz
23 -1.501522 3 C s 86 1.342049 8 C px
71 -1.201126 7 C px 169 -0.935125 16 N pz
9 -0.914075 2 C px 124 -0.891725 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.717902D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.494069 2 C s 38 -2.493388 4 C s
88 -1.429110 8 C pz 24 -1.348153 3 C px
58 1.351181 6 C pz 71 -1.329729 7 C px
212 1.054089 19 N px 56 -0.917362 6 C px
26 -0.833588 3 C pz 39 -0.832241 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150034D-01
MO Center= 9.5D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411224 7 C py 6 0.408824 2 C py
36 0.408716 4 C py 53 0.392434 6 C py
83 0.392942 8 C py 21 0.359606 3 C py
70 0.344887 7 C s 40 -0.306160 4 C py
87 -0.306011 8 C py 10 -0.300981 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258885D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029445 7 C s 73 0.566534 7 C pz
55 0.531982 6 C s 85 0.532178 8 C s
122 0.523436 13 N px 23 0.499928 3 C s
86 0.502298 8 C px 169 -0.495293 16 N pz
51 -0.490128 6 C s 81 -0.490177 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331585D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289507 8 C px 55 1.226221 6 C s
58 -1.231979 6 C pz 85 -1.227616 8 C s
122 -1.065810 13 N px 169 -0.902238 16 N pz
167 -0.582525 16 N px 101 -0.441083 9 C px
56 -0.428692 6 C px 71 0.408689 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365039D-01
MO Center= -8.0D-01, -7.7D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784797 3 C pz 214 1.256410 19 N pz
24 -1.104426 3 C px 23 0.895022 3 C s
8 0.856842 2 C s 38 0.856003 4 C s
212 -0.776645 19 N px 55 -0.673425 6 C s
85 -0.671190 8 C s 39 0.624130 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602007D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849393 9 C py 98 -0.419529 9 C py
21 0.388121 3 C py 68 -0.348962 7 C py
10 -0.317375 2 C py 110 0.311700 10 H s
36 0.304547 4 C py 40 -0.305029 4 C py
6 0.301692 2 C py 25 -0.289907 3 C py
Vector 91 Occ=0.000000D+00 E= 4.739015D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106258 2 C s 38 1.106249 4 C s
11 -0.988301 2 C pz 55 -0.962700 6 C s
85 -0.962470 8 C s 39 0.841144 4 C px
70 0.818262 7 C s 86 0.812649 8 C px
26 0.764160 3 C pz 58 -0.694786 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856104D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589373 2 C py 40 -0.589706 4 C py
6 -0.530632 2 C py 36 0.528210 4 C py
53 0.377601 6 C py 83 -0.375287 8 C py
168 -0.351255 16 N py 123 0.337920 13 N py
88 -0.325615 8 C pz 58 0.299664 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.066168D-01
MO Center= 1.7D-01, -1.1D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.503868 6 C px 88 1.320614 8 C pz
9 -1.011138 2 C px 41 -0.943580 4 C pz
71 0.917206 7 C px 101 -0.830144 9 C px
24 -0.753165 3 C px 86 0.746489 8 C px
8 0.671730 2 C s 38 -0.671640 4 C s
Vector 94 Occ=0.000000D+00 E= 5.311917D-01
MO Center= -7.4D-02, -5.6D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006213 3 C s 55 0.766417 6 C s
85 0.766667 8 C s 70 -0.716263 7 C s
8 -0.536523 2 C s 38 -0.536851 4 C s
82 -0.499649 8 C px 54 0.456071 6 C pz
22 -0.443874 3 C pz 102 -0.359695 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358345D-01
MO Center= -3.5D-01, 1.8D-01, 5.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471971 7 C px 88 1.178062 8 C pz
56 1.094498 6 C px 24 -0.914192 3 C px
73 0.910792 7 C pz 101 -0.748424 9 C px
9 -0.591839 2 C px 41 -0.576760 4 C pz
26 -0.565624 3 C pz 37 -0.461129 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.385489D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721516 9 C py 25 0.537269 3 C py
57 -0.485067 6 C py 87 -0.480785 8 C py
21 -0.477709 3 C py 23 0.417559 3 C s
213 0.411180 19 N py 209 -0.394001 19 N py
83 0.356760 8 C py 70 -0.350918 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564447D-01
MO Center= 7.3D-02, -8.2D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676499 2 C py 40 -0.665005 4 C py
55 -0.641859 6 C s 85 0.641778 8 C s
87 -0.633686 8 C py 57 0.621035 6 C py
71 -0.416816 7 C px 36 0.401824 4 C py
53 -0.395320 6 C py 6 -0.391421 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717588D-01
MO Center= 2.0D-01, 5.3D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926398 3 C py 168 -0.917627 16 N py
123 -0.883108 13 N py 10 -0.728395 2 C py
40 -0.718758 4 C py 124 -0.667875 13 N pz
70 0.635842 7 C s 72 0.600945 7 C py
167 0.578406 16 N px 151 -0.547687 15 O s
Vector 99 Occ=0.000000D+00 E= 6.063690D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606179 7 C px 56 1.673047 6 C px
101 -1.678963 9 C px 73 1.611015 7 C pz
88 1.569512 8 C pz 55 1.191745 6 C s
85 -1.196426 8 C s 103 -1.036816 9 C pz
9 -0.905470 2 C px 24 -0.894746 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084886D-01
MO Center= 1.5D-01, 4.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.610484 3 C s 41 -1.235756 4 C pz
70 -1.224211 7 C s 9 1.151019 2 C px
56 1.066364 6 C px 169 0.935897 16 N pz
122 -0.928361 13 N px 88 -0.898084 8 C pz
214 0.700826 19 N pz 55 -0.694970 6 C s
Vector 101 Occ=0.000000D+00 E= 6.276430D-01
MO Center= 5.1D-01, 6.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001115 13 N px 24 0.937643 3 C px
71 0.851684 7 C px 58 -0.826061 6 C pz
167 -0.817583 16 N px 9 0.766714 2 C px
86 -0.732585 8 C px 169 -0.697483 16 N pz
41 0.654097 4 C pz 55 0.629904 6 C s
Vector 102 Occ=0.000000D+00 E= 6.302822D-01
MO Center= -1.0D-01, 9.9D-02, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.337237 7 C s 88 0.978277 8 C pz
56 -0.950142 6 C px 102 0.809875 9 C py
55 0.747409 6 C s 85 0.746734 8 C s
168 -0.729141 16 N py 8 -0.708695 2 C s
38 -0.708007 4 C s 123 -0.711397 13 N py
Vector 103 Occ=0.000000D+00 E= 6.335979D-01
MO Center= -5.9D-01, -5.0D-02, 9.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.817990 19 N pz 211 0.793052 19 N s
103 -0.689522 9 C pz 73 -0.623260 7 C pz
11 -0.614326 2 C pz 39 0.572827 4 C px
70 0.521732 7 C s 212 -0.512004 19 N px
101 0.436611 9 C px 26 0.432454 3 C pz
Vector 104 Occ=0.000000D+00 E= 6.529266D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579269 7 C pz 103 1.245654 9 C pz
71 -0.982805 7 C px 101 -0.772666 9 C px
56 -0.762251 6 C px 88 0.755935 8 C pz
55 -0.702939 6 C s 85 -0.702443 8 C s
211 0.538810 19 N s 66 0.524291 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862675D-01
MO Center= -3.8D-01, -5.1D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.805719 2 C s 24 -1.796289 3 C px
38 -1.804603 4 C s 212 1.666332 19 N px
39 -1.336345 4 C px 58 1.328022 6 C pz
124 1.269627 13 N pz 26 -1.110746 3 C pz
88 -1.097914 8 C pz 167 1.061358 16 N px
Vector 106 Occ=0.000000D+00 E= 6.914877D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.705648 7 C s 88 2.514681 8 C pz
56 -2.431688 6 C px 124 -1.652214 13 N pz
8 -1.603969 2 C s 38 -1.603921 4 C s
211 1.413877 19 N s 167 1.336018 16 N px
11 1.300633 2 C pz 41 1.245841 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997637D-01
MO Center= -4.5D-01, 5.3D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.081302 3 C px 212 -1.665723 19 N px
26 1.288568 3 C pz 9 1.114671 2 C px
214 -1.030481 19 N pz 41 0.958896 4 C pz
8 -0.941594 2 C s 38 0.943132 4 C s
168 -0.937443 16 N py 123 0.922412 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045572D-01
MO Center= -2.2D-01, -5.5D-02, 3.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.380928 3 C py 72 -1.294053 7 C py
23 -1.182039 3 C s 40 -0.903624 4 C py
57 0.905686 6 C py 10 -0.875240 2 C py
87 0.863434 8 C py 70 0.732849 7 C s
41 0.720085 4 C pz 102 0.695161 9 C py
Vector 109 Occ=0.000000D+00 E= 7.140999D-01
MO Center= -4.1D-02, -1.1D-01, 6.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.884881 7 C py 87 0.862222 8 C py
57 0.839484 6 C py 102 0.772796 9 C py
213 0.721386 19 N py 55 0.641986 6 C s
85 0.642118 8 C s 111 0.614005 10 H s
25 -0.597851 3 C py 11 0.541197 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.183133D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.668468 8 C pz 24 1.570176 3 C px
56 -1.486220 6 C px 41 1.153684 4 C pz
11 -1.013749 2 C pz 26 0.985108 3 C pz
124 0.971946 13 N pz 85 -0.912847 8 C s
55 0.891931 6 C s 58 0.804138 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191505D-01
MO Center= -7.3D-01, 4.6D-02, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.614455 3 C s 39 -2.727163 4 C px
11 2.100872 2 C pz 86 -1.999525 8 C px
70 -1.876950 7 C s 9 1.861832 2 C px
73 -1.849223 7 C pz 55 1.657690 6 C s
85 1.645108 8 C s 58 1.577983 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336037D-01
MO Center= 4.8D-01, -6.8D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.209943 6 C s 85 -2.211001 8 C s
71 1.767661 7 C px 8 -1.575568 2 C s
38 1.576038 4 C s 88 1.393267 8 C pz
24 1.130355 3 C px 73 1.094535 7 C pz
124 -1.099417 13 N pz 56 1.045254 6 C px
Vector 113 Occ=0.000000D+00 E= 7.576945D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.529267 6 C s 85 1.528002 8 C s
11 1.252770 2 C pz 39 -1.094502 4 C px
26 -1.068801 3 C pz 211 0.914846 19 N s
70 -0.884583 7 C s 102 -0.831340 9 C py
124 0.815614 13 N pz 111 -0.774056 10 H s
Vector 114 Occ=0.000000D+00 E= 7.600034D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719272 2 C px 55 1.702899 6 C s
85 -1.703456 8 C s 212 1.306892 19 N px
41 1.286019 4 C pz 121 1.272351 13 N s
166 -1.272134 16 N s 39 1.256234 4 C px
2 -1.154756 1 H s 49 1.155009 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863610D-01
MO Center= 6.8D-02, 1.4D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.238252 2 C pz 55 2.200302 6 C s
85 2.200399 8 C s 39 -2.151131 4 C px
26 -1.789506 3 C pz 211 1.423367 19 N s
2 -1.258427 1 H s 49 -1.258424 5 H s
86 -1.228447 8 C px 58 1.190908 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991841D-01
MO Center= 6.1D-01, -4.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.792253 3 C px 55 0.685279 6 C s
85 -0.684075 8 C s 121 -0.662841 13 N s
166 0.664110 16 N s 11 -0.578909 2 C pz
183 0.553129 17 O py 153 0.548334 15 O py
198 -0.546580 18 O py 138 -0.520964 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115668D-01
MO Center= 3.2D-01, -9.5D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.762788 3 C s 39 -1.660347 4 C px
86 -1.637611 8 C px 73 -1.571246 7 C pz
11 1.313427 2 C pz 58 1.268142 6 C pz
56 1.203342 6 C px 70 -1.178188 7 C s
26 -1.156707 3 C pz 9 1.065538 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236900D-01
MO Center= 7.5D-02, 2.9D-02, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.918272 3 C s 70 -1.845529 7 C s
56 1.247603 6 C px 88 -1.224456 8 C pz
9 1.028102 2 C px 41 -0.948846 4 C pz
111 0.880822 10 H s 73 -0.700888 7 C pz
211 0.607506 19 N s 242 -0.559036 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436555D-01
MO Center= 5.9D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.142391 3 C px 55 1.920918 6 C s
85 -1.921167 8 C s 41 1.748723 4 C pz
9 1.651702 2 C px 26 1.325591 3 C pz
8 -1.300194 2 C s 38 1.299984 4 C s
124 -1.014518 13 N pz 167 -0.943141 16 N px
Vector 120 Occ=0.000000D+00 E= 8.573904D-01
MO Center= 1.9D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.653502 7 C s 100 -1.555803 9 C s
23 -1.213234 3 C s 88 0.928910 8 C pz
8 -0.851876 2 C s 38 -0.851356 4 C s
58 0.821049 6 C pz 41 0.637825 4 C pz
56 -0.641013 6 C px 66 -0.622198 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641729D-01
MO Center= -1.3D+00, 6.5D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709695 20 O py 243 -0.708582 21 O py
224 -0.580668 20 O py 239 0.580026 21 O py
55 0.331147 6 C s 85 -0.331837 8 C s
123 0.331512 13 N py 168 -0.325301 16 N py
88 -0.319686 8 C pz 56 -0.290955 6 C px
Vector 122 Occ=0.000000D+00 E= 8.775291D-01
MO Center= 2.8D-01, 6.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.354498 2 C s 38 -1.346364 4 C s
56 -0.843880 6 C px 88 -0.786967 8 C pz
71 -0.649033 7 C px 4 -0.636914 2 C s
34 0.639285 4 C s 121 -0.534002 13 N s
166 0.534183 16 N s 11 -0.515239 2 C pz
Vector 123 Occ=0.000000D+00 E= 8.785420D-01
MO Center= 5.2D-01, -1.4D-01, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.193406 7 C s 100 -1.101655 9 C s
124 -1.091203 13 N pz 23 1.066229 3 C s
136 0.913966 14 O s 168 -0.917710 16 N py
181 0.909544 17 O s 167 0.902709 16 N px
123 -0.874592 13 N py 88 0.848107 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.914080D-01
MO Center= 2.1D-01, -1.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.214960 8 C pz 56 1.770215 6 C px
71 1.691128 7 C px 58 -1.354338 6 C pz
8 -1.202984 2 C s 38 1.202551 4 C s
11 1.091343 2 C pz 73 1.045583 7 C pz
124 -0.990758 13 N pz 168 0.988386 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920114D-01
MO Center= 8.0D-01, -6.5D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221886 3 C s 100 1.131303 9 C s
9 0.927665 2 C px 70 0.866396 7 C s
41 -0.834796 4 C pz 115 -0.815587 12 H s
113 -0.810797 11 H s 136 0.630719 14 O s
181 0.620600 17 O s 103 -0.611801 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118734D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.640942 19 N s 23 1.364441 3 C s
85 -0.930444 8 C s 41 -0.922645 4 C pz
55 -0.918330 6 C s 241 -0.823015 21 O s
226 -0.818369 20 O s 9 0.751504 2 C px
73 0.689923 7 C pz 227 0.598790 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125672D-01
MO Center= -1.4D-01, 1.2D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.020998 7 C px 88 2.737591 8 C pz
56 2.133033 6 C px 58 -1.860378 6 C pz
73 1.864081 7 C pz 11 1.595226 2 C pz
41 -1.571332 4 C pz 24 -1.161983 3 C px
55 1.136811 6 C s 85 -1.127161 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220217D-01
MO Center= -1.6D+00, -5.7D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.151755 19 N py 243 -0.937440 21 O py
228 -0.921020 20 O py 55 0.722002 6 C s
85 0.721464 8 C s 11 0.616427 2 C pz
239 0.533701 21 O py 224 0.528435 20 O py
25 -0.494246 3 C py 39 -0.485914 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599607D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.380871 9 C s 11 -0.999957 2 C pz
39 0.933050 4 C px 214 0.795186 19 N pz
124 0.748212 13 N pz 55 -0.719818 6 C s
85 -0.719381 8 C s 121 -0.695047 13 N s
151 0.697070 15 O s 166 -0.694460 16 N s
Vector 130 Occ=0.000000D+00 E= 9.817200D-01
MO Center= -4.8D-01, 1.6D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.918359 7 C s 86 1.628565 8 C px
39 1.593876 4 C px 26 1.450360 3 C pz
73 1.430749 7 C pz 11 -1.314777 2 C pz
58 -1.258656 6 C pz 100 -1.231555 9 C s
55 -1.218600 6 C s 85 -1.220734 8 C s
Vector 131 Occ=0.000000D+00 E= 9.909954D-01
MO Center= 3.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.107531 9 C s 122 0.973558 13 N px
169 -0.788888 16 N pz 226 0.782727 20 O s
241 0.783177 21 O s 11 0.773595 2 C pz
96 -0.766158 9 C s 214 -0.754411 19 N pz
39 -0.692503 4 C px 113 -0.654024 11 H s
Vector 132 Occ=0.000000D+00 E= 9.938157D-01
MO Center= 4.7D-01, -1.2D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.774628 6 C s 85 -2.771692 8 C s
71 2.007583 7 C px 73 1.239741 7 C pz
88 0.821964 8 C pz 58 -0.716950 6 C pz
51 -0.595162 6 C s 81 0.595884 8 C s
56 0.559017 6 C px 9 0.541478 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002663D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508776 2 C pz 8 1.487179 2 C s
38 -1.486542 4 C s 55 -1.363751 6 C s
85 1.363648 8 C s 39 1.223725 4 C px
2 -1.183466 1 H s 49 1.183147 5 H s
24 -1.154644 3 C px 41 -0.928218 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022401D+00
MO Center= 4.2D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.461162 8 C pz 56 2.042000 6 C px
71 1.609866 7 C px 58 -1.403934 6 C pz
121 1.396981 13 N s 166 -1.395462 16 N s
8 -1.160983 2 C s 38 1.164595 4 C s
151 -1.059447 15 O s 196 1.059114 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027041D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.465810 3 C s 39 -1.099553 4 C px
58 1.085270 6 C pz 9 0.988278 2 C px
100 -0.984636 9 C s 86 -0.943833 8 C px
8 -0.798259 2 C s 38 -0.793924 4 C s
70 0.779923 7 C s 11 0.732501 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038231D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.621545 9 C s 73 2.263568 7 C pz
56 -1.808286 6 C px 23 -1.781434 3 C s
71 -1.435544 7 C px 86 1.402396 8 C px
88 1.347472 8 C pz 70 1.236549 7 C s
169 -0.929745 16 N pz 102 0.831169 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046082D+00
MO Center= 8.2D-02, 5.9D-02, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.530605 8 C pz 71 2.514209 7 C px
56 2.108280 6 C px 8 -1.900974 2 C s
38 1.900994 4 C s 73 1.559815 7 C pz
58 -1.417564 6 C pz 169 1.075888 16 N pz
122 1.015975 13 N px 41 -0.846909 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065161D+00
MO Center= 4.0D-01, -1.9D-01, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.447061 2 C s 38 -1.452490 4 C s
121 1.358588 13 N s 166 -1.355451 16 N s
167 1.092163 16 N px 55 1.013795 6 C s
85 -1.013107 8 C s 136 -1.003012 14 O s
181 1.002797 17 O s 71 0.954984 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086728D+00
MO Center= 5.1D-01, -8.9D-02, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.223511 7 C s 8 -3.323126 2 C s
38 -3.322914 4 C s 88 2.916917 8 C pz
56 -2.378598 6 C px 58 1.771170 6 C pz
23 1.645250 3 C s 73 -1.238318 7 C pz
100 -1.235941 9 C s 151 -1.199664 15 O s
Vector 140 Occ=0.000000D+00 E= 1.089619D+00
MO Center= -7.6D-02, -6.4D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116407 13 N s 166 -1.116240 16 N s
86 -0.872236 8 C px 58 -0.865755 6 C pz
8 -0.717297 2 C s 38 0.712686 4 C s
151 -0.672067 15 O s 196 0.670078 18 O s
41 0.636455 4 C pz 136 -0.605980 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102102D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.273740 8 C px 121 -2.212582 13 N s
166 -2.212762 16 N s 122 1.889593 13 N px
58 -1.730621 6 C pz 56 -1.615656 6 C px
169 -1.614122 16 N pz 214 1.424156 19 N pz
55 1.257747 6 C s 85 1.257931 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159632D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.346750 8 C pz 56 5.084676 6 C px
41 -4.830501 4 C pz 24 -4.346814 3 C px
9 -4.102642 2 C px 71 3.738376 7 C px
26 -2.688608 3 C pz 11 2.592653 2 C pz
73 2.313202 7 C pz 58 -1.782723 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163859D+00
MO Center= -2.7D-01, -6.7D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.770490 3 C s 55 -2.114551 6 C s
85 -2.115835 8 C s 121 1.693414 13 N s
166 1.693083 16 N s 214 1.675960 19 N pz
9 1.518672 2 C px 41 -1.346679 4 C pz
73 1.352835 7 C pz 211 -1.341743 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181475D+00
MO Center= 3.4D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.988268 7 C px 88 2.851101 8 C pz
55 2.819032 6 C s 85 -2.819901 8 C s
58 -2.708267 6 C pz 121 2.611867 13 N s
166 -2.610271 16 N s 73 1.848401 7 C pz
56 1.836567 6 C px 9 -1.729565 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184233D+00
MO Center= -1.1D+00, 2.4D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.288389 3 C s 55 -0.918273 6 C s
85 -0.917500 8 C s 70 0.802576 7 C s
211 -0.771318 19 N s 219 -0.737653 19 N dyz
73 0.689291 7 C pz 214 0.665981 19 N pz
31 0.630976 3 C dyz 9 0.618069 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217597D+00
MO Center= 1.9D-01, 6.1D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.365537 13 N s 166 -2.365657 16 N s
23 2.204211 3 C s 70 1.902138 7 C s
136 1.879746 14 O s 181 1.880090 17 O s
8 -1.848903 2 C s 38 -1.850667 4 C s
73 1.672824 7 C pz 151 1.547751 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248134D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.733318 3 C px 8 4.342565 2 C s
38 -4.343197 4 C s 26 -2.928087 3 C pz
41 -1.805613 4 C pz 9 -1.781754 2 C px
212 1.576292 19 N px 55 1.016274 6 C s
85 -1.016893 8 C s 214 0.975664 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276507D+00
MO Center= -3.3D-02, 6.7D-03, 5.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.464352 6 C s 85 2.465406 8 C s
39 2.268284 4 C px 56 -2.029226 6 C px
86 -1.991520 8 C px 121 1.973607 13 N s
166 -1.972981 16 N s 11 1.824863 2 C pz
9 1.448191 2 C px 8 -1.340127 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287622D+00
MO Center= -1.1D+00, 5.7D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.192087 8 C px 8 1.106812 2 C s
38 -1.107279 4 C s 121 -0.977210 13 N s
166 0.976202 16 N s 58 0.927213 6 C pz
39 -0.884148 4 C px 56 0.826408 6 C px
55 0.770000 6 C s 85 -0.770870 8 C s
Vector 150 Occ=0.000000D+00 E= 1.297988D+00
MO Center= 1.3D-01, 7.7D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.145614 9 C s 211 -2.582156 19 N s
23 2.256500 3 C s 26 1.986903 3 C pz
73 1.964674 7 C pz 151 1.257267 15 O s
196 1.257827 18 O s 24 -1.223915 3 C px
71 -1.219380 7 C px 214 1.219378 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320380D+00
MO Center= 2.9D-01, 2.7D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.517035 19 N s 26 -1.903162 3 C pz
39 -1.227684 4 C px 24 1.174345 3 C px
11 1.030933 2 C pz 9 0.691653 2 C px
88 -0.656883 8 C pz 56 0.624191 6 C px
226 -0.621980 20 O s 241 -0.622044 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332504D+00
MO Center= 2.5D-01, 7.3D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.985848 2 C s 38 -2.985341 4 C s
24 -1.806205 3 C px 56 -1.526378 6 C px
88 -1.419355 8 C pz 121 1.294638 13 N s
166 -1.291509 16 N s 55 1.283094 6 C s
85 -1.286105 8 C s 26 -1.117560 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335844D+00
MO Center= 6.5D-01, -6.7D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.557084 7 C s 55 -1.584834 6 C s
85 -1.581051 8 C s 121 1.524593 13 N s
166 1.526222 16 N s 136 -1.447950 14 O s
181 -1.447814 17 O s 88 1.160130 8 C pz
100 1.000046 9 C s 58 0.908346 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341679D+00
MO Center= -6.6D-01, 6.1D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.993028 2 C s 38 -0.993266 4 C s
58 0.747826 6 C pz 86 0.628775 8 C px
43 0.587094 4 C dxy 28 -0.572400 3 C dxy
13 0.556756 2 C dxy 24 -0.438949 3 C px
216 0.410388 19 N dxy 88 -0.401879 8 C pz
Vector 155 Occ=0.000000D+00 E= 1.382365D+00
MO Center= -1.7D-01, 6.2D-02, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.338762 7 C s 26 -4.100798 3 C pz
211 3.662678 19 N s 56 -2.998846 6 C px
24 2.537151 3 C px 73 2.527258 7 C pz
88 2.297835 8 C pz 8 -2.159147 2 C s
38 -2.156824 4 C s 86 2.146199 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393863D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.847570 2 C s 38 -3.848227 4 C s
24 -3.041970 3 C px 136 1.934576 14 O s
181 -1.935440 17 O s 9 -1.877672 2 C px
26 -1.882747 3 C pz 121 -1.847177 13 N s
166 1.846814 16 N s 58 1.621477 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433205D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.773277 8 C px 58 3.260225 6 C pz
151 -2.454105 15 O s 196 2.454473 18 O s
8 2.244587 2 C s 38 -2.244364 4 C s
122 2.037175 13 N px 56 1.937082 6 C px
169 1.868680 16 N pz 39 -1.829643 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456693D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255081 3 C s 211 -3.227239 19 N s
226 2.839534 20 O s 241 2.839333 21 O s
100 -2.550835 9 C s 9 1.781906 2 C px
41 -1.691922 4 C pz 73 -1.635514 7 C pz
8 -1.559939 2 C s 38 -1.560051 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493468D+00
MO Center= 2.9D-01, 7.6D-04, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323234 8 C pz 124 -2.915196 13 N pz
136 2.822440 14 O s 181 -2.824634 17 O s
58 -2.598685 6 C pz 8 -2.531683 2 C s
38 2.532465 4 C s 167 -2.518419 16 N px
56 2.405780 6 C px 151 -2.367642 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503394D+00
MO Center= 5.8D-01, 7.0D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.240301 9 C s 73 3.107074 7 C pz
70 -2.885452 7 C s 136 -2.736151 14 O s
181 -2.733244 17 O s 58 -2.518819 6 C pz
86 1.941354 8 C px 71 -1.931400 7 C px
167 -1.829411 16 N px 88 -1.742486 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541117D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.832291 7 C s 56 -3.473456 6 C px
88 2.959695 8 C pz 73 2.370253 7 C pz
151 -2.328155 15 O s 196 -2.328702 18 O s
55 -2.139326 6 C s 85 -2.138820 8 C s
124 -2.021681 13 N pz 86 1.829894 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565169D+00
MO Center= -1.5D-01, -7.1D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.680300 3 C s 100 1.898831 9 C s
211 -1.870499 19 N s 8 -1.527663 2 C s
38 -1.528923 4 C s 226 1.261803 20 O s
241 1.262834 21 O s 70 -1.185739 7 C s
73 1.089696 7 C pz 26 -0.870417 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595924D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.991990 3 C px 212 -5.163659 19 N px
8 -5.028480 2 C s 38 5.022940 4 C s
226 4.697946 20 O s 241 -4.697490 21 O s
26 3.705522 3 C pz 214 -3.194309 19 N pz
9 2.278068 2 C px 41 2.174714 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603502D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.869457 4 C s 8 0.850791 2 C s
249 -0.804594 21 O dyz 231 0.691589 20 O dxy
25 -0.654940 3 C py 88 -0.584067 8 C pz
23 -0.561899 3 C s 136 -0.533137 14 O s
181 -0.535348 17 O s 31 -0.487715 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616939D+00
MO Center= 7.9D-02, 4.6D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.757918 2 C s 38 4.759475 4 C s
55 -4.224137 6 C s 85 -4.224044 8 C s
23 -3.740970 3 C s 58 -2.960297 6 C pz
11 -2.709614 2 C pz 39 2.700382 4 C px
86 2.409646 8 C px 26 2.003573 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619618D+00
MO Center= 6.7D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.059090 3 C px 8 -0.919051 2 C s
38 0.923447 4 C s 26 0.656496 3 C pz
212 -0.521500 19 N px 71 0.480182 7 C px
44 -0.363414 4 C dxz 156 -0.348955 15 O dxy
9 0.344681 2 C px 41 0.325585 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625908D+00
MO Center= 9.1D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.726362 19 N s 55 1.561801 6 C s
85 1.561175 8 C s 73 -1.410950 7 C pz
100 -1.344320 9 C s 70 -1.236320 7 C s
136 -1.103683 14 O s 181 -1.103690 17 O s
23 1.002445 3 C s 121 0.942717 13 N s
Vector 168 Occ=0.000000D+00 E= 1.649622D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.203197 3 C px 8 -1.438106 2 C s
38 1.438490 4 C s 26 1.363378 3 C pz
41 1.068251 4 C pz 121 -0.816175 13 N s
166 0.815848 16 N s 11 -0.807985 2 C pz
212 -0.804430 19 N px 9 0.793132 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661118D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.802990 6 C px 88 1.668882 8 C pz
71 1.549784 7 C px 181 -1.109147 17 O s
136 1.095824 14 O s 169 1.062827 16 N pz
196 0.951035 18 O s 151 -0.933515 15 O s
166 0.935880 16 N s 124 -0.927192 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661686D+00
MO Center= 4.2D-01, -6.7D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.690900 7 C pz 100 4.161750 9 C s
71 -2.907416 7 C px 55 -2.865762 6 C s
85 -2.878679 8 C s 86 2.766119 8 C px
58 -2.219537 6 C pz 70 1.785101 7 C s
56 -1.663136 6 C px 38 1.372760 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687515D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224184 6 C s 85 -4.224306 8 C s
8 3.922159 2 C s 38 3.921264 4 C s
70 3.614341 7 C s 23 -3.261418 3 C s
39 2.602002 4 C px 11 -2.438509 2 C pz
73 2.262551 7 C pz 26 2.199013 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705426D+00
MO Center= -1.8D+00, 6.6D-02, 3.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194773 21 O dyz 231 1.143054 20 O dxy
234 -0.377411 20 O dyz 56 0.320863 6 C px
88 0.319902 8 C pz 121 -0.200427 13 N s
166 0.200311 16 N s 38 0.193407 4 C s
8 -0.192443 2 C s 71 0.178400 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723251D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.274863 3 C px 41 1.054560 4 C pz
9 0.880869 2 C px 212 -0.848480 19 N px
26 0.793799 3 C pz 226 0.787505 20 O s
241 -0.781964 21 O s 88 -0.746940 8 C pz
55 0.632294 6 C s 85 -0.621592 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725197D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.274673 7 C s 56 -1.937304 6 C px
88 1.614263 8 C pz 73 1.548193 7 C pz
211 1.512344 19 N s 55 -1.272137 6 C s
85 -1.276643 8 C s 86 1.088473 8 C px
71 -0.954348 7 C px 23 -0.793374 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738156D+00
MO Center= 3.2D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471822 7 C px 212 1.192591 19 N px
226 -1.190821 20 O s 241 1.190028 21 O s
24 -1.073557 3 C px 58 -0.962909 6 C pz
151 -0.961809 15 O s 196 0.960727 18 O s
136 0.929310 14 O s 181 -0.929216 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770854D+00
MO Center= -5.0D-01, 1.0D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.835605 4 C s 8 2.804918 2 C s
24 -1.942452 3 C px 58 1.437966 6 C pz
86 1.411552 8 C px 26 -1.220273 3 C pz
55 1.068421 6 C s 85 -1.050378 8 C s
39 -1.036762 4 C px 9 -0.976641 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771589D+00
MO Center= 6.4D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.758855 3 C s 100 2.663850 9 C s
70 -2.355885 7 C s 8 -2.270364 2 C s
38 -2.232243 4 C s 26 -1.946951 3 C pz
39 -1.828336 4 C px 11 1.516990 2 C pz
85 1.338859 8 C s 55 1.324598 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801931D+00
MO Center= 4.8D-02, 1.9D-02, -8.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.532540 2 C s 38 7.534195 4 C s
55 -7.294742 6 C s 85 -7.300011 8 C s
23 -6.689633 3 C s 26 5.417329 3 C pz
39 5.225983 4 C px 73 5.167883 7 C pz
11 -4.775520 2 C pz 70 4.232140 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804349D+00
MO Center= 1.8D-01, 4.2D-02, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.570522 7 C px 58 -1.117613 6 C pz
55 1.066142 6 C s 121 1.048291 13 N s
166 -1.047651 16 N s 85 -1.039103 8 C s
73 0.959184 7 C pz 86 -0.939029 8 C px
8 -0.666446 2 C s 38 0.637789 4 C s
Vector 180 Occ=0.000000D+00 E= 1.809515D+00
MO Center= -8.3D-01, -2.4D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.424909 2 C s 38 3.427516 4 C s
23 -3.182949 3 C s 55 -3.149784 6 C s
85 -3.149228 8 C s 70 2.700650 7 C s
39 2.281252 4 C px 86 2.233102 8 C px
73 2.211039 7 C pz 58 -2.092350 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834975D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.464091 6 C pz 71 -3.415256 7 C px
88 -3.192333 8 C pz 86 2.274985 8 C px
121 -2.285504 13 N s 166 2.286080 16 N s
73 -2.115658 7 C pz 8 2.021012 2 C s
38 -2.025403 4 C s 56 -1.838883 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839584D+00
MO Center= -1.2D+00, 5.9D-02, 2.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.060860 19 N s 23 2.887542 3 C s
55 2.532407 6 C s 85 2.531139 8 C s
73 -2.476618 7 C pz 70 -2.160557 7 C s
8 -2.092097 2 C s 38 -2.090430 4 C s
86 -2.098277 8 C px 58 1.908500 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.842998D+00
MO Center= -8.5D-02, 1.5D-02, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.977900 7 C s 8 2.702495 2 C s
38 2.699201 4 C s 23 -2.631157 3 C s
55 -2.592954 6 C s 85 -2.591192 8 C s
86 1.948862 8 C px 39 1.912089 4 C px
73 1.883186 7 C pz 58 -1.767118 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853346D+00
MO Center= 4.6D-01, 4.3D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.031143 7 C pz 70 2.716027 7 C s
86 2.696278 8 C px 121 -2.608824 13 N s
166 -2.606579 16 N s 100 2.100603 9 C s
56 -2.031703 6 C px 58 -2.010988 6 C pz
71 -1.869819 7 C px 55 -1.667856 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856521D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.222474 6 C px 121 -2.085654 13 N s
166 2.089303 16 N s 88 1.884678 8 C pz
71 1.735149 7 C px 86 1.184349 8 C px
9 -1.093224 2 C px 73 1.068696 7 C pz
41 -0.924637 4 C pz 24 -0.842796 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899686D+00
MO Center= -1.5D-01, 3.7D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.445943 6 C px 88 1.341994 8 C pz
71 1.151037 7 C px 9 -0.966182 2 C px
41 -0.796691 4 C pz 73 0.710888 7 C pz
169 0.701395 16 N pz 122 0.618431 13 N px
39 -0.559601 4 C px 86 0.560843 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905181D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.715611 7 C s 211 1.241166 19 N s
56 -1.189744 6 C px 26 -1.068943 3 C pz
88 1.032114 8 C pz 8 -0.811934 2 C s
38 -0.812841 4 C s 41 0.689473 4 C pz
24 0.667369 3 C px 122 0.632409 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947541D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.681723 7 C s 73 3.665819 7 C pz
56 -3.310989 6 C px 86 3.113204 8 C px
100 2.495354 9 C s 71 -2.276521 7 C px
169 -2.182771 16 N pz 88 2.165685 8 C pz
23 -2.054023 3 C s 58 -1.807691 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960553D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.244543 16 N px 8 2.123973 2 C s
38 -2.126503 4 C s 124 1.975317 13 N pz
136 -1.979082 14 O s 181 1.980531 17 O s
58 1.716790 6 C pz 86 1.441120 8 C px
122 1.227111 13 N px 24 -1.211544 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969344D+00
MO Center= -5.8D-01, 6.0D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.412466 7 C s 23 -1.961146 3 C s
214 -1.632495 19 N pz 88 1.494815 8 C pz
167 1.258956 16 N px 56 -1.163219 6 C px
124 -1.071730 13 N pz 136 1.028528 14 O s
181 1.026180 17 O s 212 1.005831 19 N px
Vector 191 Occ=0.000000D+00 E= 1.984921D+00
MO Center= 4.4D-02, 2.8D-02, -7.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.871754 15 O s 196 -1.874499 18 O s
169 -1.862864 16 N pz 212 -1.843881 19 N px
226 1.518217 20 O s 241 -1.518796 21 O s
122 -1.369334 13 N px 124 1.318536 13 N pz
55 1.238199 6 C s 85 -1.239730 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995452D+00
MO Center= 3.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.748653 13 N pz 167 -2.412356 16 N px
136 -2.399535 14 O s 181 -2.397503 17 O s
23 -2.146561 3 C s 70 -2.059691 7 C s
151 1.897871 15 O s 196 1.894573 18 O s
168 1.694433 16 N py 8 1.612215 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024315D+00
MO Center= 2.2D-01, 1.3D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.812010 8 C dxy 212 0.811581 19 N px
63 0.782538 6 C dyz 55 0.773544 6 C s
85 -0.772353 8 C s 226 -0.654927 20 O s
241 0.654954 21 O s 8 0.644432 2 C s
38 -0.645429 4 C s 16 -0.575363 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033721D+00
MO Center= -8.7D-01, 4.2D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.705147 19 N px 24 4.594248 3 C px
8 -3.663207 2 C s 38 3.663487 4 C s
226 3.617040 20 O s 241 -3.616512 21 O s
214 -2.911531 19 N pz 26 2.841914 3 C pz
9 2.225360 2 C px 41 1.932002 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050398D+00
MO Center= -1.5D-02, -1.4D-02, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.601168 2 C s 38 2.600442 4 C s
58 -2.488638 6 C pz 55 -2.396081 6 C s
85 -2.396388 8 C s 73 2.177864 7 C pz
86 2.151164 8 C px 100 2.099941 9 C s
23 -1.948714 3 C s 71 -1.340483 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065093D+00
MO Center= -6.3D-01, 2.7D-02, 1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.877686 3 C dyz 246 0.702145 21 O dxy
26 0.634285 3 C pz 234 -0.606994 20 O dyz
13 -0.563158 2 C dxy 73 0.556766 7 C pz
214 0.554634 19 N pz 70 0.534534 7 C s
100 0.510746 9 C s 28 -0.506283 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084650D+00
MO Center= 2.5D-01, 4.7D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.911575 2 C s 38 -2.911724 4 C s
212 2.221747 19 N px 24 -2.186767 3 C px
71 -1.773710 7 C px 56 -1.713020 6 C px
88 -1.692930 8 C pz 226 -1.575184 20 O s
241 1.575251 21 O s 214 1.374661 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107298D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.521972 7 C pz 70 3.389448 7 C s
100 2.495035 9 C s 55 -2.461603 6 C s
85 -2.460399 8 C s 86 2.406879 8 C px
71 -2.177169 7 C px 56 -2.044086 6 C px
121 -2.015422 13 N s 166 -2.015125 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124834D+00
MO Center= 2.4D-01, -9.9D-03, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.637167 7 C s 100 -0.601172 9 C s
63 -0.528723 6 C dyz 16 -0.518686 2 C dyz
107 -0.508964 9 C dyy 43 0.503144 4 C dxy
90 0.501251 8 C dxy 110 0.481966 10 H s
246 0.480102 21 O dxy 85 -0.465219 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146458D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.720259 7 C px 88 2.149298 8 C pz
55 1.910071 6 C s 85 -1.913001 8 C s
8 -1.719699 2 C s 38 1.720454 4 C s
56 1.725211 6 C px 73 1.685461 7 C pz
58 -1.351071 6 C pz 28 0.844942 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172357D+00
MO Center= 4.8D-01, -9.9D-03, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.748406 7 C s 55 -2.052478 6 C s
85 -2.051404 8 C s 73 1.828891 7 C pz
56 -1.356369 6 C px 100 1.200556 9 C s
71 -1.136033 7 C px 88 1.067858 8 C pz
23 -1.053613 3 C s 86 0.913090 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232151D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.919530 19 N s 70 0.862141 7 C s
108 -0.840273 9 C dyz 78 -0.642297 7 C dyz
26 0.631280 3 C pz 100 -0.597913 9 C s
105 0.447384 9 C dxy 110 0.440784 10 H s
169 -0.430396 16 N pz 75 0.412226 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234687D+00
MO Center= 2.1D-01, 4.0D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.388851 6 C px 121 -2.229211 13 N s
166 2.229688 16 N s 86 1.904775 8 C px
88 1.718983 8 C pz 71 1.589312 7 C px
55 0.994187 6 C s 85 -0.994845 8 C s
73 0.982068 7 C pz 58 0.938674 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279073D+00
MO Center= 7.0D-01, 5.3D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.628703 2 C s 38 -3.626693 4 C s
71 -3.612169 7 C px 88 -3.431504 8 C pz
58 2.792901 6 C pz 56 -2.438896 6 C px
73 -2.234429 7 C pz 55 -2.080352 6 C s
85 2.078646 8 C s 121 -1.718209 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301191D+00
MO Center= -5.2D-01, 2.6D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.470096 2 C s 38 5.471544 4 C s
211 -4.429952 19 N s 26 4.338039 3 C pz
55 -3.321945 6 C s 85 -3.322683 8 C s
39 3.230667 4 C px 11 -3.180287 2 C pz
23 -2.812108 3 C s 24 -2.679944 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329263D+00
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.200175 13 N s 166 1.201146 16 N s
56 1.126647 6 C px 86 1.116920 8 C px
9 -0.907117 2 C px 24 -0.861747 3 C px
71 0.845388 7 C px 41 -0.794174 4 C pz
8 0.723678 2 C s 38 -0.726153 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343089D+00
MO Center= -1.0D-01, 6.2D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.661126 19 N s 26 1.639077 3 C pz
70 1.634827 7 C s 23 -1.245367 3 C s
9 -1.045714 2 C px 24 -1.016585 3 C px
39 0.924978 4 C px 8 0.860883 2 C s
38 0.859111 4 C s 214 0.715126 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376236D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.438466 7 C s 219 -1.061827 19 N dyz
246 0.759583 21 O dxy 31 -0.719581 3 C dyz
231 -0.703263 20 O dxy 211 -0.694200 19 N s
26 0.673827 3 C pz 216 0.674447 19 N dxy
56 -0.670896 6 C px 9 -0.650345 2 C px
Vector 209 Occ=0.000000D+00 E= 2.413036D+00
MO Center= 5.7D-01, 1.0D-02, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.925193 7 C s 121 -2.796460 13 N s
166 -2.800105 16 N s 86 2.154243 8 C px
211 2.094159 19 N s 26 -1.889719 3 C pz
56 -1.855615 6 C px 122 1.599600 13 N px
58 -1.487990 6 C pz 169 -1.447501 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415487D+00
MO Center= -2.4D-01, 3.9D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.043968 2 C s 38 -2.040550 4 C s
24 -1.832131 3 C px 121 1.633042 13 N s
166 -1.626491 16 N s 86 -1.353693 8 C px
56 -1.288086 6 C px 122 -1.228240 13 N px
26 -1.130211 3 C pz 169 -1.126130 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463663D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.276793 13 N s 166 1.276352 16 N s
86 1.230541 8 C px 58 1.110704 6 C pz
24 1.028588 3 C px 41 0.882601 4 C pz
11 -0.779222 2 C pz 55 0.651270 6 C s
85 -0.650871 8 C s 26 0.636055 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493614D+00
MO Center= 1.9D-01, -1.5D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.615377 7 C s 88 1.490040 8 C pz
56 -1.309910 6 C px 211 -0.989805 19 N s
8 -0.933687 2 C s 38 -0.935698 4 C s
73 0.882362 7 C pz 167 0.800339 16 N px
214 0.774749 19 N pz 124 -0.763007 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514815D+00
MO Center= 6.0D-04, 9.2D-03, -4.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.342445 6 C s 85 -2.341166 8 C s
8 2.091281 2 C s 38 -2.091737 4 C s
88 -1.619055 8 C pz 56 -1.565378 6 C px
41 1.184636 4 C pz 11 -1.158221 2 C pz
169 -1.049958 16 N pz 121 1.025880 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523496D+00
MO Center= 5.7D-01, -5.4D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.803207 7 C s 56 -2.134719 6 C px
73 1.709998 7 C pz 88 1.679043 8 C pz
55 -1.548561 6 C s 85 -1.547706 8 C s
86 1.425556 8 C px 71 -1.061900 7 C px
169 -0.692780 16 N pz 26 -0.653894 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536081D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.676533 3 C px 71 -1.496478 7 C px
55 -1.438296 6 C s 85 1.438441 8 C s
41 1.239638 4 C pz 9 1.222153 2 C px
88 -1.200096 8 C pz 26 1.037781 3 C pz
58 1.000825 6 C pz 8 -0.973855 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554703D+00
MO Center= 3.4D-01, -3.5D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.844433 3 C px 9 1.425093 2 C px
41 1.416860 4 C pz 8 -1.278745 2 C s
38 1.279045 4 C s 55 1.167416 6 C s
85 -1.167120 8 C s 86 -1.163444 8 C px
26 1.140910 3 C pz 56 -1.114698 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581554D+00
MO Center= -1.2D+00, 4.0D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.312682 19 N dxy 8 -1.139617 2 C s
38 1.136824 4 C s 246 1.013106 21 O dxy
234 0.947293 20 O dyz 219 0.810948 19 N dyz
24 0.693478 3 C px 28 -0.614797 3 C dxy
46 -0.552934 4 C dyz 55 -0.521755 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595158D+00
MO Center= -6.0D-01, 2.6D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.709349 3 C s 214 2.027751 19 N pz
26 1.392182 3 C pz 41 -1.360182 4 C pz
56 1.347403 6 C px 212 -1.253100 19 N px
211 -1.218326 19 N s 9 1.189434 2 C px
88 -1.149683 8 C pz 73 -1.016721 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621445D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.189033 7 C s 23 4.075699 3 C s
8 -3.058841 2 C s 38 -3.060505 4 C s
56 -2.286022 6 C px 88 2.230079 8 C pz
73 1.983052 7 C pz 26 -1.673820 3 C pz
55 -1.665877 6 C s 85 -1.667238 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688538D+00
MO Center= 3.9D-03, 1.0D-01, 9.9D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.161462 2 C s 38 -6.159994 4 C s
24 -3.705481 3 C px 55 3.067156 6 C s
85 -3.067320 8 C s 26 -2.291916 3 C pz
58 2.298654 6 C pz 39 -2.159102 4 C px
86 2.108800 8 C px 9 -1.797530 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714447D+00
MO Center= 1.4D-01, 2.9D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.105727 6 C s 85 4.104666 8 C s
70 -3.967665 7 C s 23 3.330527 3 C s
8 -2.880580 2 C s 38 -2.882431 4 C s
121 2.522681 13 N s 166 2.521911 16 N s
73 -2.141690 7 C pz 39 -2.074643 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740122D+00
MO Center= 7.7D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.601976 13 N s 166 -3.601683 16 N s
151 -2.510860 15 O s 196 2.511082 18 O s
8 -1.704407 2 C s 38 1.705184 4 C s
136 -1.303533 14 O s 181 1.303371 17 O s
24 1.213911 3 C px 154 -1.070438 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757551D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.423209 19 N s 55 3.279008 6 C s
85 3.280175 8 C s 8 -2.755452 2 C s
38 -2.752957 4 C s 136 2.119677 14 O s
181 2.119868 17 O s 121 -2.095217 13 N s
166 -2.095899 16 N s 70 -1.964828 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765378D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636434 15 O s 196 2.635634 18 O s
211 1.904821 19 N s 8 -1.861432 2 C s
38 -1.861857 4 C s 124 1.586144 13 N pz
121 -1.359081 13 N s 166 -1.359040 16 N s
199 1.261821 18 O pz 168 1.230438 16 N py
Vector 225 Occ=0.000000D+00 E= 2.774062D+00
MO Center= -1.4D+00, 3.3D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404252 19 N px 226 -3.379724 20 O s
241 3.379683 21 O s 214 2.106203 19 N pz
242 1.823480 21 O px 229 1.689020 20 O pz
24 -1.216064 3 C px 232 -0.986167 20 O dxz
245 0.966305 21 O dxx 151 0.946963 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783153D+00
MO Center= 1.9D-01, 9.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.258036 14 O s 181 -2.257493 17 O s
8 2.153767 2 C s 38 -2.154358 4 C s
212 1.746211 19 N px 124 -1.646877 13 N pz
151 -1.616131 15 O s 196 1.615808 18 O s
226 -1.569202 20 O s 241 1.568699 21 O s
Vector 227 Occ=0.000000D+00 E= 2.812993D+00
MO Center= -6.1D-01, 1.5D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.744532 3 C s 70 -5.288670 7 C s
55 5.023462 6 C s 85 5.023628 8 C s
211 -4.509059 19 N s 8 -4.305604 2 C s
38 -4.305703 4 C s 73 -2.466192 7 C pz
86 -2.211979 8 C px 39 -2.189270 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876246D+00
MO Center= 3.4D-01, 2.2D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.084932 3 C s 8 -4.528544 2 C s
38 -4.528929 4 C s 55 3.512662 6 C s
85 3.512121 8 C s 39 -2.486841 4 C px
11 2.227219 2 C pz 58 2.227138 6 C pz
86 -2.118272 8 C px 70 -2.018342 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897607D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.577018 2 C s 38 -1.583199 4 C s
24 -0.977835 3 C px 172 0.897570 16 N dxz
212 0.813263 19 N px 55 0.797403 6 C s
85 -0.788996 8 C s 129 0.791238 13 N dyz
171 0.768818 16 N dxy 88 -0.727992 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900459D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.804824 6 C s 85 5.806383 8 C s
70 -5.461021 7 C s 8 -4.624805 2 C s
38 -4.621874 4 C s 23 3.813364 3 C s
39 -3.094826 4 C px 73 -3.012256 7 C pz
11 2.856963 2 C pz 26 -2.803473 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998416D+00
MO Center= -1.9D-01, 5.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.726304 2 C s 38 -1.725734 4 C s
71 -1.294716 7 C px 88 -1.234694 8 C pz
58 1.008420 6 C pz 24 -0.924068 3 C px
56 -0.877104 6 C px 172 -0.814128 16 N dxz
73 -0.800339 7 C pz 91 0.691029 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007299D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.252822 7 C s 23 3.027281 3 C s
55 1.468269 6 C s 85 1.468878 8 C s
56 1.379992 6 C px 73 -1.211752 7 C pz
211 -1.128488 19 N s 217 -1.082925 19 N dxz
86 -1.072133 8 C px 9 1.050890 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075824D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305380 3 C px 41 1.280269 4 C pz
9 1.193342 2 C px 88 -1.192522 8 C pz
91 1.088765 8 C dxz 56 -1.082192 6 C px
71 -1.077835 7 C px 44 1.055880 4 C dxz
26 0.807373 3 C pz 73 -0.667125 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272630D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910986 2 C s 38 2.910994 4 C s
23 -2.771103 3 C s 55 -2.701936 6 C s
85 -2.701818 8 C s 70 2.086859 7 C s
39 1.650484 4 C px 73 1.654592 7 C pz
86 1.609882 8 C px 11 -1.474696 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546619D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.751573 20 O s 241 2.751059 21 O s
136 2.632969 14 O s 181 2.632769 17 O s
151 1.531880 15 O s 196 1.531385 18 O s
55 -1.263501 6 C s 85 -1.263476 8 C s
211 -1.238146 19 N s 214 -1.242367 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588085D+00
MO Center= 6.9D-01, -9.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.093440 15 O s 196 -3.094093 18 O s
136 2.931706 14 O s 181 -2.932974 17 O s
121 -1.679919 13 N s 166 1.680445 16 N s
122 -1.450443 13 N px 169 -1.237914 16 N pz
86 -0.925818 8 C px 58 -0.917479 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639218D+00
MO Center= -2.4D-01, -2.1D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.959342 20 O s 241 2.960212 21 O s
151 -2.233161 15 O s 196 -2.231707 18 O s
136 -2.169117 14 O s 181 -2.168444 17 O s
211 -1.984935 19 N s 121 1.930747 13 N s
166 1.930054 16 N s 214 -1.100272 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720172D+00
MO Center= -4.4D-01, 3.0D-03, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.905266 19 N s 226 -2.422795 20 O s
241 -2.422247 21 O s 121 1.800508 13 N s
166 1.800624 16 N s 58 1.582046 6 C pz
86 -1.422011 8 C px 8 -1.388477 2 C s
38 -1.388368 4 C s 11 1.138616 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732637D+00
MO Center= 6.2D-01, -4.6D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.383285 14 O s 181 -4.388574 17 O s
151 -4.181307 15 O s 196 4.187375 18 O s
124 -2.596345 13 N pz 167 -2.177312 16 N px
168 1.662069 16 N py 123 -1.553192 13 N py
169 1.295359 16 N pz 182 -1.240735 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752204D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.355109 15 O s 196 -4.349037 18 O s
136 4.171261 14 O s 181 4.165032 17 O s
124 -2.572091 13 N pz 167 2.044964 16 N px
168 -1.661827 16 N py 123 -1.575712 13 N py
169 -1.489783 16 N pz 182 1.185632 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802274D+00
MO Center= 1.4D-01, -9.8D-03, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.134840 20 O s 241 -3.134378 21 O s
121 3.110681 13 N s 166 -3.110377 16 N s
86 -2.411239 8 C px 212 -2.289904 19 N px
56 -1.966046 6 C px 24 1.879043 3 C px
58 -1.714831 6 C pz 8 -1.696894 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847954D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.936580 19 N s 26 -3.030942 3 C pz
121 -2.016977 13 N s 166 -2.016529 16 N s
214 -1.949411 19 N pz 86 1.927371 8 C px
70 1.912190 7 C s 24 1.873730 3 C px
56 -1.695868 6 C px 73 1.647932 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881087D+00
MO Center= -1.3D+00, 5.9D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.929091 20 O s 241 -6.928725 21 O s
212 -5.098482 19 N px 24 3.887924 3 C px
214 -3.154536 19 N pz 26 2.404988 3 C pz
242 -2.301891 21 O px 229 -2.177270 20 O pz
41 2.145143 4 C pz 9 1.926009 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958267D+00
MO Center= -5.0D-02, 2.1D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344359 7 C s 4 1.314995 2 C s
34 1.315064 4 C s 51 1.142338 6 C s
81 1.142314 8 C s 19 1.130224 3 C s
77 -0.832815 7 C dyy 74 -0.796840 7 C dxx
79 -0.789817 7 C dzz 15 -0.785212 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007933D+00
MO Center= -2.1D-01, 1.6D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755431 2 C s 34 -1.755870 4 C s
12 -1.158632 2 C dxx 47 1.124157 4 C dzz
51 -1.114129 6 C s 81 1.114354 8 C s
42 1.104789 4 C dxx 15 -1.084050 2 C dyy
45 1.084436 4 C dyy 17 -1.069840 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016199D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.830959 7 C s 19 -1.384632 3 C s
74 -1.145451 7 C dxx 79 -1.145542 7 C dzz
77 -1.103521 7 C dyy 151 -1.023172 15 O s
196 -1.022749 18 O s 4 -0.980798 2 C s
34 -0.979920 4 C s 8 -0.927898 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171544D+00
MO Center= 1.0D+00, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.138190 9 C s 96 2.205116 9 C s
109 -1.607236 9 C dzz 107 -1.578164 9 C dyy
104 -1.569981 9 C dxx 73 1.467171 7 C pz
56 -1.314723 6 C px 70 1.307212 7 C s
151 -1.249393 15 O s 196 -1.249208 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252882D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.883170 2 C s 38 -1.883124 4 C s
51 1.670126 6 C s 81 -1.670045 8 C s
55 1.323150 6 C s 85 -1.323139 8 C s
94 1.308590 8 C dzz 64 -1.298774 6 C dzz
59 -1.271528 6 C dxx 89 1.260031 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304407D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.979992 3 C s 19 1.730426 3 C s
8 -1.709742 2 C s 38 -1.709692 4 C s
70 1.713937 7 C s 27 -1.401610 3 C dxx
66 1.406367 7 C s 32 -1.366137 3 C dzz
26 -1.264597 3 C pz 100 -1.246199 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600150D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.182531 2 C s 23 -3.187719 3 C s
38 3.182547 4 C s 70 3.159288 7 C s
55 -3.109755 6 C s 85 -3.109792 8 C s
39 1.443020 4 C px 26 1.310304 3 C pz
11 -1.259777 2 C pz 86 1.189937 8 C px
center of mass
--------------
x = -0.03294993 y = -0.00078003 z = 0.05318797
moments of inertia (a.u.)
------------------
3461.489110484657 206.315295885760 86.314932465152
206.315295885760 6622.946812494747 -78.846338109732
86.314932465152 -78.846338109732 3358.444545274777
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 0.312012 0.367633 0.367633 -0.423255
1 0 1 0 0.037631 -0.071413 -0.071413 0.180457
1 0 0 1 -0.501376 -0.599457 -0.599457 0.697538
2 2 0 0 -77.581776 -869.456455 -869.456455 1661.331135
2 1 1 0 1.841963 52.687211 52.687211 -103.532459
2 1 0 1 -2.243842 29.885665 29.885665 -62.015172
2 0 2 0 -64.582010 -58.325897 -58.325897 52.069784
2 0 1 1 -1.794270 -20.222072 -20.222072 38.649873
2 0 0 2 -75.583153 -903.604794 -903.604794 1731.626435
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061041 -0.052836 4.435687 -0.000013 -0.000010 0.000006
2 C 1.077039 -0.026760 2.623447 0.000018 0.000061 -0.000044
3 C -1.550132 0.077055 2.511899 -0.000005 0.000039 0.000024
4 C -2.823109 0.170308 0.210566 0.000040 0.000058 -0.000031
5 H -4.880315 0.297905 0.141336 -0.000001 -0.000011 0.000014
6 C -1.398049 0.103154 -2.010811 -0.000055 -0.000102 -0.000057
7 C 1.279565 -0.007261 -2.068904 0.000001 0.000042 -0.000005
8 C 2.423898 -0.089930 0.353683 0.000068 -0.000113 0.000019
9 C 2.780421 0.102044 -4.486152 -0.000041 0.000043 0.000055
10 H 3.131947 -1.820625 -5.210486 0.000011 0.000001 -0.000017
11 H 1.747637 1.131957 -5.962098 0.000004 -0.000015 -0.000015
12 H 4.631774 0.987068 -4.177892 0.000006 -0.000014 -0.000015
13 N 5.215562 -0.279088 0.636585 -0.000075 0.000056 0.000021
14 O 6.156769 0.741914 2.519140 0.000001 0.000000 0.000007
15 O 6.385666 -1.492428 -0.988360 0.000039 -0.000027 -0.000023
16 N -2.903155 0.130924 -4.386326 0.000023 0.000049 0.000072
17 O -4.927698 1.301951 -4.338911 -0.000009 0.000004 0.000003
18 O -2.059428 -1.066225 -6.213009 0.000012 -0.000024 -0.000045
19 N -3.023760 0.112841 4.896703 0.000037 -0.000037 -0.000036
20 O -1.811292 0.037077 6.896214 -0.000041 -0.000001 0.000020
21 O -5.353224 0.216785 4.704912 -0.000019 -0.000001 0.000045
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 13.08 |
----------------------------------------
| WALL | 0.03 | 13.10 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -884.15720452 4.2D-07 0.00005 0.00001 0.00092 0.00329 1849.0
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 1.09133 -0.00000
2 Stretch 2 3 1.39258 0.00001
3 Stretch 2 8 1.39705 -0.00000
4 Stretch 3 4 1.39258 0.00001
5 Stretch 3 19 1.48360 0.00004
6 Stretch 4 5 1.09133 0.00000
7 Stretch 4 6 1.39705 -0.00000
8 Stretch 6 7 1.41847 0.00001
9 Stretch 6 16 1.48822 -0.00004
10 Stretch 7 8 1.41848 0.00003
11 Stretch 7 9 1.50677 -0.00002
12 Stretch 8 13 1.48822 -0.00004
13 Stretch 9 10 1.10304 0.00001
14 Stretch 9 11 1.09806 0.00000
15 Stretch 9 12 1.09806 -0.00000
16 Stretch 13 14 1.23790 0.00001
17 Stretch 13 15 1.23897 0.00005
18 Stretch 16 17 1.23790 0.00001
19 Stretch 16 18 1.23898 0.00005
20 Stretch 19 20 1.23808 -0.00000
21 Stretch 19 21 1.23809 0.00002
22 Bend 1 2 3 120.93602 -0.00001
23 Bend 1 2 8 120.78188 0.00000
24 Bend 2 3 4 121.42506 -0.00001
25 Bend 2 3 19 119.28708 0.00001
26 Bend 2 8 7 123.95082 -0.00001
27 Bend 2 8 13 114.93190 -0.00001
28 Bend 3 2 8 118.28188 0.00001
29 Bend 3 4 5 120.93577 -0.00001
30 Bend 3 4 6 118.28179 0.00001
31 Bend 3 19 20 117.01090 0.00002
32 Bend 3 19 21 117.01148 0.00002
33 Bend 4 3 19 119.28544 0.00000
34 Bend 4 6 7 123.95112 -0.00001
35 Bend 4 6 16 114.93516 0.00000
36 Bend 5 4 6 120.78222 0.00000
37 Bend 6 7 8 114.08715 0.00000
38 Bend 6 7 9 122.91171 -0.00001
39 Bend 6 16 17 116.80750 -0.00001
40 Bend 6 16 18 117.45831 0.00001
41 Bend 7 6 16 121.11129 0.00001
42 Bend 7 8 13 121.11487 0.00002
43 Bend 7 9 10 110.39468 0.00001
44 Bend 7 9 11 111.13353 0.00001
45 Bend 7 9 12 111.13316 0.00001
46 Bend 8 7 9 122.91576 0.00001
47 Bend 8 13 14 116.80692 -0.00001
48 Bend 8 13 15 117.46013 0.00001
49 Bend 10 9 11 107.13248 -0.00001
50 Bend 10 9 12 107.13163 -0.00001
51 Bend 11 9 12 109.75745 -0.00000
52 Bend 14 13 15 125.70610 -0.00001
53 Bend 17 16 18 125.70738 -0.00000
54 Bend 20 19 21 125.97762 -0.00004
55 Torsion 1 2 3 4 178.49043 0.00000
56 Torsion 1 2 3 19 -0.94007 -0.00001
57 Torsion 1 2 8 7 -178.60510 -0.00000
58 Torsion 1 2 8 13 1.95528 -0.00001
59 Torsion 2 3 4 5 -178.49020 -0.00000
60 Torsion 2 3 4 6 1.34081 0.00001
61 Torsion 2 3 19 20 -0.27426 0.00000
62 Torsion 2 3 19 21 179.69675 0.00000
63 Torsion 2 8 7 6 -1.04851 -0.00001
64 Torsion 2 8 7 9 175.67802 -0.00001
65 Torsion 2 8 13 14 -31.89346 0.00001
66 Torsion 2 8 13 15 146.33061 0.00000
67 Torsion 3 2 8 7 1.22561 0.00001
68 Torsion 3 2 8 13 -178.21401 -0.00001
69 Torsion 3 4 6 7 -1.22732 -0.00001
70 Torsion 3 4 6 16 178.20989 0.00001
71 Torsion 4 3 2 8 -1.34000 -0.00001
72 Torsion 4 3 19 20 -179.71708 -0.00000
73 Torsion 4 3 19 21 0.25393 -0.00000
74 Torsion 4 6 7 8 1.04939 0.00001
75 Torsion 4 6 7 9 -175.67729 0.00001
76 Torsion 4 6 16 17 31.90231 -0.00001
77 Torsion 4 6 16 18 -146.32265 -0.00001
78 Torsion 5 4 3 19 0.94031 0.00001
79 Torsion 5 4 6 7 178.60396 0.00000
80 Torsion 5 4 6 16 -1.95883 0.00001
81 Torsion 6 4 3 19 -179.22868 0.00001
82 Torsion 6 7 8 13 178.35794 0.00001
83 Torsion 6 7 9 10 -91.79425 -0.00000
84 Torsion 6 7 9 11 26.93409 -0.00001
85 Torsion 6 7 9 12 149.47870 0.00000
86 Torsion 7 6 16 17 -148.64297 0.00001
87 Torsion 7 6 16 18 33.13207 0.00001
88 Torsion 7 8 13 14 148.64950 -0.00000
89 Torsion 7 8 13 15 -33.12643 -0.00001
90 Torsion 8 2 3 19 179.22950 -0.00001
91 Torsion 8 7 6 16 -178.35454 -0.00001
92 Torsion 8 7 9 10 91.76584 0.00000
93 Torsion 8 7 9 11 -149.50582 -0.00000
94 Torsion 8 7 9 12 -26.96121 0.00000
95 Torsion 9 7 6 16 4.91878 -0.00001
96 Torsion 9 7 8 13 -4.91553 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1850.6
Time prior to 1st pass: 1850.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572047248 -1.98D+03 1.48D-05 3.35D-06 1859.3
d= 0,ls=0.0,diis 2 -884.1572054929 -7.68D-07 4.59D-06 2.06D-07 1868.0
Total DFT energy = -884.157205492912
One electron energy = -3375.221604155333
Coulomb energy = 1509.911303275511
Exchange-Corr. energy = -110.755550122348
Nuclear repulsion energy = 1091.908645509258
Numeric. integr. density = 116.000017222721
Total iterative time = 17.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883509D+01
MO Center= -1.1D+00, -5.6D-01, -3.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.992498 18 O s 192 0.026901 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883503D+01
MO Center= 3.4D+00, -7.9D-01, -5.2D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.992498 15 O s 147 0.026901 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883436D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992518 14 O s 132 0.026918 14 O s
Vector 4 Occ=2.000000D+00 E=-1.883432D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992518 17 O s 177 0.026919 17 O s
Vector 5 Occ=2.000000D+00 E=-1.883133D+01
MO Center= -9.6D-01, 2.0D-02, 3.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.992506 20 O s 222 0.026814 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883125D+01
MO Center= -2.8D+00, 1.2D-01, 2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.992506 21 O s 237 0.026814 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425759D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992475 13 N s 117 0.036266 13 N s
Vector 8 Occ=2.000000D+00 E=-1.425759D+01
MO Center= -1.5D+00, 6.9D-02, -2.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992475 16 N s 162 0.036266 16 N s
Vector 9 Occ=2.000000D+00 E=-1.425537D+01
MO Center= -1.6D+00, 6.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001061D+01
MO Center= -4.5D-01, 4.0D-02, -8.8D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.918221 6 C s 80 0.375993 8 C s
51 0.049158 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001060D+01
MO Center= 9.9D-01, -3.3D-02, 7.3D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.918307 8 C s 50 -0.376203 6 C s
81 0.049119 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000537D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000114D+01
MO Center= 6.8D-01, -3.5D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992281 7 C s 66 0.053203 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979131D+00
MO Center= 5.7D-01, -1.4D-02, 1.4D+00, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.991471 2 C s 4 0.053710 2 C s
33 -0.042523 4 C s 8 -0.025045 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979126D+00
MO Center= -1.5D+00, 9.0D-02, 1.1D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.991472 4 C s 34 0.053720 4 C s
3 0.042539 2 C s 38 -0.025413 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935473D+00
MO Center= 1.5D+00, 5.5D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152901D+00
MO Center= 6.0D-01, -5.0D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.253110 16 N s 117 0.245620 13 N s
166 0.170082 16 N s 177 0.166895 17 O s
192 0.166502 18 O s 121 0.164730 13 N s
132 0.161957 14 O s 147 0.161524 15 O s
196 0.138734 18 O s 151 0.134604 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152796D+00
MO Center= 7.4D-01, -5.7D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251869 13 N s 162 -0.244337 16 N s
121 0.179818 13 N s 166 -0.174765 16 N s
132 0.166746 14 O s 147 0.166573 15 O s
177 -0.161761 17 O s 192 -0.161644 18 O s
136 0.138023 14 O s 151 0.138146 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149815D+00
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352811 19 N s 211 0.241790 19 N s
222 0.232230 20 O s 237 0.232178 21 O s
226 0.189950 20 O s 241 0.189897 21 O s
206 -0.164237 19 N s 238 0.129880 21 O px
225 -0.109936 20 O pz 221 -0.105832 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915630D-01
MO Center= 5.5D-01, -5.1D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.228297 17 O s 192 -0.228770 18 O s
196 -0.220006 18 O s 181 0.218907 17 O s
132 0.215839 14 O s 147 -0.216243 15 O s
136 0.207018 14 O s 151 -0.208029 15 O s
120 0.188597 13 N pz 163 -0.163114 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914411D-01
MO Center= 8.2D-01, -6.6D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.229283 15 O s 132 0.227854 14 O s
151 -0.219169 15 O s 136 0.217606 14 O s
192 0.216777 18 O s 177 -0.215383 17 O s
196 0.207141 18 O s 181 -0.205640 17 O s
120 0.199220 13 N pz 163 0.153718 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889563D-01
MO Center= -1.8D+00, 6.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314516 20 O s 241 -0.314519 21 O s
222 0.312676 20 O s 237 -0.312687 21 O s
208 0.277075 19 N px 210 0.171418 19 N pz
221 -0.141325 20 O s 236 0.141332 21 O s
238 -0.128417 21 O px 225 -0.118118 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677487D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184100 6 C s 81 0.184093 8 C s
19 0.176113 3 C s 66 0.176716 7 C s
4 0.161454 2 C s 34 0.161452 4 C s
55 0.130440 6 C s 85 0.130438 8 C s
23 0.124666 3 C s 50 -0.095549 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922669D-01
MO Center= -3.0D-01, 2.6D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262847 3 C s 66 -0.192482 7 C s
210 -0.163565 19 N pz 23 0.161285 3 C s
18 -0.131786 3 C s 70 -0.118542 7 C s
211 0.114710 19 N s 51 -0.110295 6 C s
81 -0.110129 8 C s 4 0.101449 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875739D-01
MO Center= 2.2D-01, -4.9D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227545 6 C s 81 -0.227629 8 C s
118 0.179541 13 N px 165 0.151697 16 N pz
4 -0.150161 2 C s 34 0.150228 4 C s
55 0.140968 6 C s 85 -0.141020 8 C s
50 -0.113462 6 C s 80 0.113504 8 C s
Vector 26 Occ=2.000000D+00 E=-7.155984D-01
MO Center= 5.5D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243173 9 C s 100 0.230383 9 C s
66 0.184923 7 C s 70 0.169248 7 C s
95 -0.129476 9 C s 52 0.119548 6 C px
210 -0.116488 19 N pz 211 0.115471 19 N s
118 0.111258 13 N px 84 -0.107076 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835455D-01
MO Center= -2.2D-01, 3.9D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187254 19 N s 118 -0.176251 13 N px
210 -0.176045 19 N pz 82 0.171332 8 C px
22 0.164881 3 C pz 121 0.159323 13 N s
166 0.159366 16 N s 54 -0.152952 6 C pz
207 0.151534 19 N s 165 0.148561 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729190D-01
MO Center= -1.1D-01, -1.8D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235754 2 C s 34 -0.235729 4 C s
8 0.228580 2 C s 38 -0.228552 4 C s
20 0.170187 3 C px 121 -0.166128 13 N s
166 0.166090 16 N s 54 -0.160878 6 C pz
118 0.138844 13 N px 82 -0.134110 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339213D-01
MO Center= 4.8D-01, 3.8D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277729 9 C s 96 0.246837 9 C s
211 -0.190583 19 N s 66 -0.161292 7 C s
69 -0.159267 7 C pz 52 -0.155853 6 C px
8 0.151994 2 C s 38 0.151993 4 C s
70 -0.147956 7 C s 84 0.133320 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603087D-01
MO Center= 4.7D-01, 1.3D-02, -7.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262839 13 N s 166 -0.262998 16 N s
136 -0.239376 14 O s 181 0.239446 17 O s
67 -0.192796 7 C px 151 -0.188770 15 O s
196 0.188978 18 O s 117 0.168813 13 N s
162 -0.168914 16 N s 55 0.163467 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561109D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245047 19 N s 151 0.202826 15 O s
196 0.202726 18 O s 226 -0.197915 20 O s
241 -0.197873 21 O s 121 -0.191607 13 N s
166 -0.191398 16 N s 5 0.180273 2 C px
37 -0.169453 4 C pz 19 -0.159493 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285706D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.268003 20 O s 241 0.267830 21 O s
211 -0.229267 19 N s 210 -0.187855 19 N pz
238 -0.180851 21 O px 223 0.174552 20 O px
136 0.155485 14 O s 181 0.155460 17 O s
222 0.149097 20 O s 237 0.149015 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211539D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182596 13 N py 164 -0.181343 16 N py
20 0.162149 3 C px 37 -0.160943 4 C pz
84 -0.159028 8 C pz 120 -0.157115 13 N pz
52 -0.148459 6 C px 5 -0.142084 2 C px
149 0.141417 15 O py 165 0.141952 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082877D-01
MO Center= 2.6D-01, -2.3D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.246283 13 N py 164 0.233103 16 N py
163 0.182358 16 N px 134 0.157497 14 O py
209 0.157780 19 N py 179 0.156603 17 O py
150 -0.151688 15 O pz 120 -0.144386 13 N pz
193 0.128402 18 O px 123 0.127037 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023847D-01
MO Center= -1.4D+00, 6.7D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464284 19 N py 213 0.239869 19 N py
239 0.234751 21 O py 224 0.232194 20 O py
21 0.127163 3 C py 243 0.120311 21 O py
228 0.119081 20 O py 163 -0.076904 16 N px
119 -0.063427 13 N py 136 -0.062494 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988381D-01
MO Center= 2.0D-01, 3.9D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238636 13 N px 165 0.197185 16 N pz
82 -0.182381 8 C px 7 -0.173776 2 C pz
54 -0.169189 6 C pz 136 -0.146156 14 O s
181 0.145885 17 O s 163 0.140720 16 N px
35 -0.133687 4 C px 135 -0.130379 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932452D-01
MO Center= 7.4D-03, 7.8D-02, -2.4D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191894 14 O s 181 -0.191760 17 O s
164 0.189168 16 N py 119 0.178189 13 N py
135 -0.172910 14 O pz 118 0.165931 13 N px
178 0.163707 17 O px 5 0.160829 2 C px
23 -0.161246 3 C s 165 -0.141253 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895369D-01
MO Center= 4.7D-01, -6.8D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.267962 13 N py 164 -0.267632 16 N py
151 0.199563 15 O s 196 -0.199559 18 O s
178 -0.176087 17 O px 136 -0.173405 14 O s
181 0.173770 17 O s 195 0.173271 18 O pz
150 -0.154888 15 O pz 135 -0.148472 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793868D-01
MO Center= 2.0D-01, -9.8D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200426 15 O s 196 0.200415 18 O s
120 0.189545 13 N pz 8 -0.163965 2 C s
38 -0.164020 4 C s 35 0.158602 4 C px
7 -0.151229 2 C pz 195 -0.148230 18 O pz
136 -0.147419 14 O s 181 -0.147668 17 O s
Vector 40 Occ=2.000000D+00 E=-4.733602D-01
MO Center= -1.0D+00, 3.4D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275117 20 O s 238 -0.274610 21 O px
241 0.275365 21 O s 208 0.260911 19 N px
225 -0.257029 20 O pz 210 0.161307 19 N pz
120 0.154183 13 N pz 222 -0.138879 20 O s
237 0.139019 21 O s 163 0.136958 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643079D-01
MO Center= 3.4D-01, -3.5D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186737 7 C s 99 0.166881 9 C pz
120 0.156445 13 N pz 210 0.150092 19 N pz
7 0.147622 2 C pz 151 0.147619 15 O s
196 0.147632 18 O s 136 -0.136696 14 O s
181 -0.136816 17 O s 66 0.130210 7 C s
Vector 42 Occ=2.000000D+00 E=-4.544015D-01
MO Center= -4.0D-02, 4.9D-02, 7.0D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191094 13 N pz 84 -0.173699 8 C pz
163 0.168960 16 N px 238 0.165411 21 O px
37 -0.163030 4 C pz 67 0.159190 7 C px
41 -0.148982 4 C pz 208 -0.148806 19 N px
52 -0.147786 6 C px 225 0.146034 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.160984D-01
MO Center= 8.9D-01, -8.4D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320625 9 C py 68 0.247151 7 C py
110 -0.181409 10 H s 102 0.159419 9 C py
53 0.144760 6 C py 83 0.143537 8 C py
72 0.126615 7 C py 111 -0.122902 10 H s
6 0.100049 2 C py 36 0.098247 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034166D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255149 4 C px 5 0.246387 2 C px
20 -0.237034 3 C px 97 0.171231 9 C px
1 0.166046 1 H s 48 -0.166042 5 H s
7 0.162659 2 C pz 37 0.147643 4 C pz
9 0.146174 2 C px 22 -0.146648 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878148D-01
MO Center= 6.2D-01, 6.0D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313137 7 C pz 99 -0.286916 9 C pz
84 -0.199653 8 C pz 67 -0.193740 7 C px
7 0.192103 2 C pz 97 0.180791 9 C px
52 0.179214 6 C px 103 -0.157961 9 C pz
35 -0.147978 4 C px 37 0.133753 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759215D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271234 9 C py 21 -0.228904 3 C py
6 -0.210538 2 C py 36 -0.210479 4 C py
110 -0.175718 10 H s 83 -0.150370 8 C py
53 -0.149202 6 C py 102 0.138809 9 C py
25 -0.129818 3 C py 111 -0.128904 10 H s
Vector 47 Occ=2.000000D+00 E=-3.749082D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308210 9 C px 112 -0.197130 11 H s
114 0.197241 12 H s 99 0.190675 9 C pz
113 -0.159354 11 H s 115 0.159460 12 H s
84 0.152178 8 C pz 101 0.149794 9 C px
35 -0.148042 4 C px 67 -0.136570 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067278D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267838 8 C py 53 -0.266203 6 C py
6 0.247310 2 C py 36 -0.244862 4 C py
10 0.168721 2 C py 40 -0.168125 4 C py
87 0.164626 8 C py 57 -0.163397 6 C py
224 0.153696 20 O py 239 -0.153480 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007262D-01
MO Center= 7.3D-01, -7.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279793 15 O py 134 0.272122 14 O py
179 0.269728 17 O py 194 -0.270753 18 O py
153 -0.196823 15 O py 150 0.190126 15 O pz
198 -0.191002 18 O py 193 -0.188977 18 O px
138 0.188006 14 O py 183 0.186026 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970731D-01
MO Center= 7.3D-01, -5.1D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280259 15 O py 194 0.278094 18 O py
134 0.270641 14 O py 179 -0.264534 17 O py
153 -0.194342 15 O py 198 0.193251 18 O py
135 -0.190783 14 O pz 138 0.189441 14 O py
183 -0.184899 17 O py 178 -0.166337 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951505D-01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449206 20 O py 239 -0.449000 21 O py
228 0.312418 20 O py 243 -0.312310 21 O py
53 0.097178 6 C py 83 -0.097497 8 C py
6 -0.075592 2 C py 57 0.075437 6 C py
87 -0.075578 8 C py 36 0.074502 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920902D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.236380 3 C py 68 -0.209570 7 C py
148 -0.196248 15 O px 193 0.161604 18 O px
25 0.146318 3 C py 240 -0.146759 21 O pz
53 -0.143507 6 C py 72 -0.143584 7 C py
83 -0.138517 8 C py 23 -0.137758 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893241D-01
MO Center= -6.0D-02, 1.1D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257939 14 O px 180 -0.258131 17 O pz
21 0.223117 3 C py 137 0.175405 14 O px
184 -0.174423 17 O pz 68 -0.170410 7 C py
148 0.158050 15 O px 25 0.154651 3 C py
195 -0.154041 18 O pz 240 0.153744 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790624D-01
MO Center= -1.1D+00, 1.2D-01, 1.8D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328204 21 O pz 225 0.287489 20 O pz
23 0.260592 3 C s 223 -0.224590 20 O px
244 0.225506 21 O pz 133 -0.203486 14 O px
229 0.201691 20 O pz 180 0.191855 17 O pz
22 0.169625 3 C pz 238 -0.157273 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773493D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.304710 15 O px 133 0.274670 14 O px
180 0.235256 17 O pz 193 0.228727 18 O px
195 0.226978 18 O pz 152 0.217102 15 O px
137 0.194058 14 O px 82 0.167150 8 C px
199 0.166181 18 O pz 184 0.164529 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638493D-01
MO Center= 6.8D-01, -2.0D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294560 18 O px 148 0.284752 15 O px
180 0.244518 17 O pz 197 -0.202267 18 O px
133 -0.199703 14 O px 150 0.195990 15 O pz
152 0.191758 15 O px 184 0.163494 17 O pz
195 -0.162737 18 O pz 68 -0.141818 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635504D-01
MO Center= -1.8D+00, 6.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.471122 21 O pz 223 0.449599 20 O px
244 0.316885 21 O pz 227 0.307515 20 O px
225 -0.148620 20 O pz 38 0.128536 4 C s
8 -0.126832 2 C s 88 0.120039 8 C pz
41 -0.103906 4 C pz 9 -0.095473 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582756D-01
MO Center= 5.5D-01, 2.2D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.300691 17 O pz 133 0.271423 14 O px
193 -0.257971 18 O px 148 -0.214858 15 O px
184 0.203368 17 O pz 150 -0.190019 15 O pz
137 0.182133 14 O px 197 -0.174310 18 O px
134 -0.173156 14 O py 179 0.157762 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509070D-01
MO Center= -5.0D-01, 2.1D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304094 7 C py 209 0.304000 19 N py
72 0.281690 7 C py 224 -0.265967 20 O py
239 -0.266179 21 O py 228 -0.221568 20 O py
243 -0.221717 21 O py 213 0.213307 19 N py
25 0.182328 3 C py 10 -0.161957 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483129D-01
MO Center= 3.2D-01, -3.7D-02, -5.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251339 4 C py 6 0.249192 2 C py
10 0.250235 2 C py 36 -0.249262 4 C py
119 -0.232753 13 N py 164 0.227697 16 N py
149 0.201886 15 O py 194 -0.200055 18 O py
134 0.190405 14 O py 179 -0.185259 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358625D-01
MO Center= -5.5D-02, -1.4D-02, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274115 19 N py 119 0.254999 13 N py
164 0.250226 16 N py 224 -0.214795 20 O py
239 -0.214550 21 O py 123 0.209847 13 N py
168 0.207850 16 N py 213 0.204474 19 N py
149 -0.196004 15 O py 70 -0.194794 7 C s
Vector 62 Occ=0.000000D+00 E=-7.380331D-02
MO Center= 2.2D-01, 8.0D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352330 6 C py 87 -0.350869 8 C py
53 0.323512 6 C py 83 -0.323447 8 C py
10 0.296227 2 C py 40 -0.293688 4 C py
6 0.237073 2 C py 36 -0.236113 4 C py
119 0.232362 13 N py 164 -0.226442 16 N py
Vector 63 Occ=0.000000D+00 E=-6.525948D-02
MO Center= -3.6D-01, 1.8D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371519 3 C py 209 -0.355206 19 N py
21 0.342832 3 C py 72 0.335732 7 C py
68 0.304026 7 C py 213 -0.285629 19 N py
57 -0.218543 6 C py 87 -0.216113 8 C py
53 -0.207421 6 C py 83 -0.205415 8 C py
Vector 64 Occ=0.000000D+00 E= 9.178381D-03
MO Center= -8.3D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773517 13 N s 166 0.773535 16 N s
211 0.674021 19 N s 55 -0.589526 6 C s
85 -0.589480 8 C s 2 0.525342 1 H s
49 0.525309 5 H s 100 0.485088 9 C s
23 -0.425101 3 C s 86 -0.333522 8 C px
Vector 65 Occ=0.000000D+00 E= 4.927946D-02
MO Center= -2.8D-02, -5.7D-02, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.497825 10 H s 25 -0.488250 3 C py
10 0.448570 2 C py 40 0.445482 4 C py
87 -0.374216 8 C py 57 -0.368546 6 C py
21 -0.347998 3 C py 102 0.296817 9 C py
6 0.294852 2 C py 36 0.294488 4 C py
Vector 66 Occ=0.000000D+00 E= 6.343062D-02
MO Center= 2.4D-01, 6.6D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.814373 13 N s 166 -0.814135 16 N s
2 0.727758 1 H s 49 -0.728284 5 H s
113 -0.551941 11 H s 115 0.551162 12 H s
9 -0.379187 2 C px 39 -0.380271 4 C px
101 -0.370827 9 C px 86 -0.338391 8 C px
Vector 67 Occ=0.000000D+00 E= 6.474552D-02
MO Center= -1.9D-02, 7.7D-02, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.142575 9 C s 211 -0.898844 19 N s
58 0.547217 6 C pz 2 -0.539506 1 H s
49 -0.538611 5 H s 11 0.486881 2 C pz
113 -0.482155 11 H s 115 -0.482951 12 H s
86 -0.475205 8 C px 39 -0.406829 4 C px
Vector 68 Occ=0.000000D+00 E= 8.474241D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.865454 9 C s 111 -1.247250 10 H s
113 -0.815733 11 H s 115 -0.816050 12 H s
121 -0.586877 13 N s 166 -0.587130 16 N s
70 -0.488199 7 C s 103 -0.464189 9 C pz
211 0.381140 19 N s 101 0.274141 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066217D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196826 11 H s 115 -1.196444 12 H s
101 0.894268 9 C px 55 0.776691 6 C s
85 -0.776744 8 C s 103 0.553251 9 C pz
121 0.542883 13 N s 166 -0.542596 16 N s
11 -0.317630 2 C pz 97 0.287497 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162843D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302313 1 H s 49 1.302191 5 H s
39 1.068311 4 C px 26 1.041000 3 C pz
211 -0.991822 19 N s 11 -0.900520 2 C pz
73 0.761652 7 C pz 86 0.700865 8 C px
24 -0.642871 3 C px 100 0.624090 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288499D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308224 10 H s 102 1.172042 9 C py
113 -0.886758 11 H s 115 -0.887032 12 H s
70 0.743540 7 C s 98 0.414279 9 C py
72 -0.374648 7 C py 23 0.355086 3 C s
8 -0.281233 2 C s 38 -0.281286 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351643D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206599 1 H s 49 -1.206817 5 H s
8 -1.102988 2 C s 38 1.103185 4 C s
55 -0.770999 6 C s 85 0.771145 8 C s
121 -0.769715 13 N s 166 0.769826 16 N s
39 -0.581043 4 C px 9 -0.433069 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518358D-01
MO Center= 5.6D-01, 4.9D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.886113 7 C s 23 1.495813 3 C s
103 -0.957158 9 C pz 100 -0.872423 9 C s
55 -0.782010 6 C s 85 -0.781907 8 C s
41 -0.612065 4 C pz 111 -0.596255 10 H s
101 0.574864 9 C px 9 0.559621 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804223D-01
MO Center= 3.2D-01, 1.6D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837660 13 N s 166 -0.838039 16 N s
122 0.720317 13 N px 136 -0.683186 14 O s
181 0.683074 17 O s 24 0.658413 3 C px
8 -0.538740 2 C s 38 0.538864 4 C s
169 0.538553 16 N pz 167 0.521994 16 N px
Vector 75 Occ=0.000000D+00 E= 1.836099D-01
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.165075 19 N s 214 0.983109 19 N pz
70 0.908855 7 C s 226 -0.850085 20 O s
241 -0.850248 21 O s 26 0.775064 3 C pz
242 -0.613054 21 O px 212 -0.607105 19 N px
227 0.532588 20 O px 9 -0.500533 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928114D-01
MO Center= 8.0D-01, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.108958 9 C s 122 0.733717 13 N px
8 0.727720 2 C s 38 0.728295 4 C s
121 0.707470 13 N s 166 0.706774 16 N s
58 -0.655408 6 C pz 169 -0.654449 16 N pz
151 -0.616868 15 O s 196 -0.616900 18 O s
Vector 77 Occ=0.000000D+00 E= 2.025893D-01
MO Center= -1.8D-01, 8.8D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153392 2 C pz 58 -1.119452 6 C pz
55 -1.101361 6 C s 85 1.101288 8 C s
86 -1.069778 8 C px 39 0.937649 4 C px
41 -0.699039 4 C pz 8 -0.694087 2 C s
38 0.693377 4 C s 2 -0.678251 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107212D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.846641 7 C pz 100 1.697719 9 C s
23 1.599446 3 C s 103 1.261650 9 C pz
71 -1.140272 7 C px 55 -1.009324 6 C s
85 -1.009786 8 C s 86 0.949403 8 C px
58 -0.911325 6 C pz 9 0.900985 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400413D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170028 6 C s 85 -2.169458 8 C s
71 1.228757 7 C px 41 0.850357 4 C pz
24 0.798573 3 C px 73 0.760221 7 C pz
9 0.650873 2 C px 101 -0.636877 9 C px
11 -0.598790 2 C pz 113 -0.558244 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518730D-01
MO Center= -1.9D-03, 4.8D-03, 4.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.893663 3 C s 55 -1.068762 6 C s
85 -1.069559 8 C s 41 -0.993823 4 C pz
9 0.843638 2 C px 70 -0.744646 7 C s
88 -0.698445 8 C pz 56 0.681540 6 C px
167 0.609965 16 N px 136 0.592561 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634919D-01
MO Center= -6.7D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832329 13 N pz 212 -0.813370 19 N px
167 0.705920 16 N px 136 -0.680551 14 O s
181 0.680994 17 O s 151 0.642116 15 O s
196 -0.642240 18 O s 226 0.636227 20 O s
241 -0.636451 21 O s 168 -0.573821 16 N py
Vector 82 Occ=0.000000D+00 E= 3.554057D-01
MO Center= 3.2D-01, 5.9D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.573728 2 C s 38 3.553049 4 C s
23 -2.958125 3 C s 55 -2.869071 6 C s
85 -2.874015 8 C s 39 2.679196 4 C px
86 2.646925 8 C px 73 2.618133 7 C pz
58 -2.573446 6 C pz 26 2.460865 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556705D-01
MO Center= -1.6D-01, 8.3D-02, 2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403384 4 C pz 9 3.116306 2 C px
24 3.097659 3 C px 88 -2.931744 8 C pz
71 -2.824295 7 C px 56 -2.710195 6 C px
26 1.969548 3 C pz 73 -1.692699 7 C pz
11 -1.372866 2 C pz 58 1.093868 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.666103D-01
MO Center= 3.2D-01, -4.0D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.445696 7 C s 56 -2.215564 6 C px
73 1.938097 7 C pz 88 1.819266 8 C pz
23 -1.505577 3 C s 86 1.346124 8 C px
71 -1.203572 7 C px 169 -0.935370 16 N pz
9 -0.915848 2 C px 124 -0.891379 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718225D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.493512 2 C s 38 -2.492702 4 C s
88 -1.431454 8 C pz 24 -1.345671 3 C px
58 1.351687 6 C pz 71 -1.332351 7 C px
212 1.053393 19 N px 56 -0.920053 6 C px
26 -0.832041 3 C pz 39 -0.831990 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150136D-01
MO Center= 9.4D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411219 7 C py 6 0.408887 2 C py
36 0.408753 4 C py 53 0.392418 6 C py
83 0.392925 8 C py 21 0.359588 3 C py
70 0.344571 7 C s 40 -0.306147 4 C py
87 -0.306067 8 C py 10 -0.301020 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258942D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.028946 7 C s 73 0.566519 7 C pz
55 0.531740 6 C s 85 0.531863 8 C s
122 0.523161 13 N px 23 0.500328 3 C s
86 0.502097 8 C px 169 -0.495198 16 N pz
51 -0.490151 6 C s 81 -0.490179 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331832D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289602 8 C px 55 1.226619 6 C s
58 -1.232288 6 C pz 85 -1.227216 8 C s
122 -1.065870 13 N px 169 -0.902805 16 N pz
167 -0.582580 16 N px 101 -0.440918 9 C px
56 -0.429267 6 C px 71 0.408235 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365107D-01
MO Center= -8.0D-01, -8.2D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784732 3 C pz 214 1.256418 19 N pz
24 -1.104266 3 C px 23 0.895085 3 C s
8 0.856444 2 C s 38 0.855923 4 C s
212 -0.776585 19 N px 55 -0.672650 6 C s
85 -0.671627 8 C s 39 0.624171 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602143D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849311 9 C py 98 -0.419523 9 C py
21 0.388099 3 C py 68 -0.348877 7 C py
10 -0.317424 2 C py 110 0.311636 10 H s
36 0.304495 4 C py 40 -0.305031 4 C py
6 0.301667 2 C py 25 -0.289913 3 C py
Vector 91 Occ=0.000000D+00 E= 4.739036D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106230 2 C s 38 1.106224 4 C s
11 -0.988148 2 C pz 55 -0.962124 6 C s
85 -0.962051 8 C s 39 0.840926 4 C px
70 0.817087 7 C s 86 0.811792 8 C px
26 0.764074 3 C pz 58 -0.694513 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856071D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589386 2 C py 40 -0.589566 4 C py
6 -0.530576 2 C py 36 0.528164 4 C py
53 0.377723 6 C py 83 -0.375372 8 C py
168 -0.351164 16 N py 123 0.337821 13 N py
88 -0.323975 8 C pz 58 0.300331 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.066407D-01
MO Center= 1.7D-01, -1.2D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.502681 6 C px 88 1.319379 8 C pz
9 -1.010364 2 C px 41 -0.943085 4 C pz
71 0.915701 7 C px 101 -0.829286 9 C px
24 -0.752237 3 C px 86 0.745343 8 C px
8 0.671715 2 C s 38 -0.671777 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312044D-01
MO Center= -7.4D-02, -5.6D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006668 3 C s 55 0.766515 6 C s
85 0.766888 8 C s 70 -0.716765 7 C s
8 -0.536782 2 C s 38 -0.537201 4 C s
82 -0.499280 8 C px 54 0.455732 6 C pz
22 -0.443547 3 C pz 102 -0.360846 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358709D-01
MO Center= -3.5D-01, 1.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.472227 7 C px 88 1.178491 8 C pz
56 1.094998 6 C px 24 -0.914285 3 C px
73 0.910945 7 C pz 101 -0.748891 9 C px
9 -0.592270 2 C px 41 -0.577194 4 C pz
26 -0.565559 3 C pz 37 -0.461216 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.385543D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721031 9 C py 25 0.537159 3 C py
57 -0.484813 6 C py 87 -0.480477 8 C py
21 -0.477490 3 C py 23 0.417850 3 C s
213 0.410921 19 N py 209 -0.393745 19 N py
83 0.356530 8 C py 70 -0.352156 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564589D-01
MO Center= 7.3D-02, -8.4D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676599 2 C py 40 -0.665055 4 C py
55 -0.641241 6 C s 85 0.641172 8 C s
87 -0.633963 8 C py 57 0.621253 6 C py
71 -0.415725 7 C px 36 0.401918 4 C py
53 -0.395339 6 C py 6 -0.391508 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717578D-01
MO Center= 2.0D-01, 5.3D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926539 3 C py 168 -0.917265 16 N py
123 -0.882587 13 N py 10 -0.728718 2 C py
40 -0.718722 4 C py 124 -0.666922 13 N pz
70 0.628731 7 C s 72 0.600717 7 C py
167 0.578713 16 N px 151 -0.547019 15 O s
Vector 99 Occ=0.000000D+00 E= 6.063978D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606160 7 C px 56 1.673036 6 C px
101 -1.679644 9 C px 73 1.611015 7 C pz
88 1.568918 8 C pz 55 1.191682 6 C s
85 -1.196656 8 C s 103 -1.037269 9 C pz
9 -0.905894 2 C px 24 -0.895827 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084559D-01
MO Center= 1.5D-01, 4.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.611442 3 C s 41 -1.235212 4 C pz
70 -1.224916 7 C s 9 1.151349 2 C px
56 1.066229 6 C px 169 0.935873 16 N pz
122 -0.928294 13 N px 88 -0.897559 8 C pz
214 0.700370 19 N pz 55 -0.692814 6 C s
Vector 101 Occ=0.000000D+00 E= 6.276223D-01
MO Center= 5.1D-01, 6.0D-02, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001019 13 N px 24 0.938462 3 C px
71 0.852285 7 C px 58 -0.826546 6 C pz
167 -0.818211 16 N px 9 0.766635 2 C px
86 -0.732739 8 C px 169 -0.697145 16 N pz
41 0.654738 4 C pz 55 0.630428 6 C s
Vector 102 Occ=0.000000D+00 E= 6.302631D-01
MO Center= -9.6D-02, 9.6D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341374 7 C s 88 0.976895 8 C pz
56 -0.948196 6 C px 102 0.810877 9 C py
55 0.749446 6 C s 85 0.749342 8 C s
168 -0.729775 16 N py 8 -0.710453 2 C s
38 -0.710250 4 C s 123 -0.712029 13 N py
Vector 103 Occ=0.000000D+00 E= 6.335886D-01
MO Center= -5.9D-01, -4.7D-02, 9.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.820801 19 N pz 211 0.792673 19 N s
103 -0.688319 9 C pz 73 -0.622723 7 C pz
11 -0.618146 2 C pz 39 0.574609 4 C px
70 0.513013 7 C s 212 -0.513471 19 N px
26 0.435252 3 C pz 88 -0.434993 8 C pz
Vector 104 Occ=0.000000D+00 E= 6.529452D-01
MO Center= 7.4D-01, -3.7D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579002 7 C pz 103 1.245320 9 C pz
71 -0.982725 7 C px 101 -0.772477 9 C px
56 -0.762333 6 C px 88 0.755827 8 C pz
55 -0.703044 6 C s 85 -0.702497 8 C s
211 0.538100 19 N s 66 0.524320 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862826D-01
MO Center= -3.8D-01, -5.2D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.803877 2 C s 38 -1.804139 4 C s
24 -1.794798 3 C px 212 1.665988 19 N px
39 -1.335708 4 C px 58 1.327074 6 C pz
124 1.268280 13 N pz 26 -1.110557 3 C pz
88 -1.095652 8 C pz 167 1.061395 16 N px
Vector 106 Occ=0.000000D+00 E= 6.914549D-01
MO Center= -2.0D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.706696 7 C s 88 2.515668 8 C pz
56 -2.431560 6 C px 124 -1.653622 13 N pz
8 -1.603998 2 C s 38 -1.603402 4 C s
211 1.414311 19 N s 167 1.336001 16 N px
11 1.300579 2 C pz 41 1.245141 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997835D-01
MO Center= -4.5D-01, 5.3D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.082834 3 C px 212 -1.666959 19 N px
26 1.288750 3 C pz 9 1.115232 2 C px
214 -1.031198 19 N pz 41 0.959321 4 C pz
8 -0.943537 2 C s 38 0.943541 4 C s
168 -0.937005 16 N py 123 0.921361 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045823D-01
MO Center= -2.2D-01, -5.5D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.382373 3 C py 72 -1.294334 7 C py
23 -1.166612 3 C s 40 -0.903686 4 C py
57 0.905398 6 C py 10 -0.876169 2 C py
87 0.863592 8 C py 70 0.723006 7 C s
41 0.717677 4 C pz 102 0.695087 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141109D-01
MO Center= -4.0D-02, -1.1D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.886111 7 C py 87 0.863109 8 C py
57 0.839847 6 C py 102 0.773577 9 C py
213 0.720664 19 N py 55 0.644849 6 C s
85 0.644593 8 C s 111 0.614412 10 H s
25 -0.596581 3 C py 11 0.545111 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.182864D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.668697 8 C pz 24 1.572411 3 C px
56 -1.484581 6 C px 41 1.153549 4 C pz
11 -1.010994 2 C pz 26 0.982639 3 C pz
124 0.970998 13 N pz 85 -0.912124 8 C s
55 0.897188 6 C s 58 0.805887 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191499D-01
MO Center= -7.3D-01, 4.6D-02, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.618590 3 C s 39 -2.724515 4 C px
11 2.099917 2 C pz 86 -1.999459 8 C px
70 -1.879203 7 C s 9 1.862416 2 C px
73 -1.848125 7 C pz 55 1.651554 6 C s
85 1.643325 8 C s 58 1.575857 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336277D-01
MO Center= 4.8D-01, -7.5D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.208284 6 C s 85 -2.208265 8 C s
71 1.768139 7 C px 8 -1.576181 2 C s
38 1.575866 4 C s 88 1.395675 8 C pz
24 1.128843 3 C px 124 -1.101490 13 N pz
73 1.094321 7 C pz 56 1.047893 6 C px
Vector 113 Occ=0.000000D+00 E= 7.576743D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.531635 6 C s 85 1.527710 8 C s
11 1.253940 2 C pz 39 -1.094159 4 C px
26 -1.069051 3 C pz 211 0.915581 19 N s
70 -0.884897 7 C s 102 -0.830897 9 C py
124 0.816609 13 N pz 111 -0.773814 10 H s
Vector 114 Occ=0.000000D+00 E= 7.599986D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719824 2 C px 55 1.702860 6 C s
85 -1.705505 8 C s 212 1.306413 19 N px
41 1.286235 4 C pz 121 1.273251 13 N s
166 -1.271941 16 N s 39 1.256402 4 C px
2 -1.153849 1 H s 49 1.154985 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863602D-01
MO Center= 6.9D-02, 1.4D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.237677 2 C pz 55 2.199427 6 C s
85 2.199999 8 C s 39 -2.150685 4 C px
26 -1.789091 3 C pz 211 1.422819 19 N s
2 -1.258171 1 H s 49 -1.258309 5 H s
86 -1.227525 8 C px 58 1.190146 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991886D-01
MO Center= 6.1D-01, -4.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.793137 3 C px 55 0.685713 6 C s
85 -0.683946 8 C s 121 -0.662990 13 N s
166 0.664295 16 N s 11 -0.579936 2 C pz
183 0.553114 17 O py 153 0.548174 15 O py
198 -0.546476 18 O py 138 -0.520867 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115673D-01
MO Center= 3.3D-01, -9.5D-02, -5.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.763343 3 C s 39 -1.661194 4 C px
86 -1.638080 8 C px 73 -1.571189 7 C pz
11 1.314423 2 C pz 58 1.269484 6 C pz
56 1.201621 6 C px 70 -1.176560 7 C s
26 -1.157220 3 C pz 9 1.065372 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236898D-01
MO Center= 7.3D-02, 3.0D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.918403 3 C s 70 -1.847038 7 C s
56 1.249090 6 C px 88 -1.225933 8 C pz
9 1.028947 2 C px 41 -0.949306 4 C pz
111 0.879873 10 H s 73 -0.701488 7 C pz
211 0.609025 19 N s 242 -0.559567 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436632D-01
MO Center= 5.9D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.142361 3 C px 55 1.920829 6 C s
85 -1.920874 8 C s 41 1.747659 4 C pz
9 1.650879 2 C px 26 1.325484 3 C pz
8 -1.302438 2 C s 38 1.301947 4 C s
124 -1.014575 13 N pz 167 -0.943223 16 N px
Vector 120 Occ=0.000000D+00 E= 8.574099D-01
MO Center= 1.9D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.651908 7 C s 100 -1.554096 9 C s
23 -1.214248 3 C s 88 0.927659 8 C pz
8 -0.850635 2 C s 38 -0.850165 4 C s
58 0.820144 6 C pz 41 0.637298 4 C pz
56 -0.640079 6 C px 66 -0.622191 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641744D-01
MO Center= -1.3D+00, 6.5D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709657 20 O py 243 -0.708241 21 O py
224 -0.580585 20 O py 239 0.579787 21 O py
55 0.330417 6 C s 85 -0.331594 8 C s
123 0.331847 13 N py 88 -0.325909 8 C pz
168 -0.326077 16 N py 56 -0.295487 6 C px
Vector 122 Occ=0.000000D+00 E= 8.774883D-01
MO Center= 2.9D-01, 6.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.349856 2 C s 38 -1.341381 4 C s
56 -0.839823 6 C px 88 -0.781597 8 C pz
71 -0.644579 7 C px 4 -0.636324 2 C s
34 0.638711 4 C s 121 -0.531262 13 N s
166 0.531353 16 N s 113 0.516090 11 H s
Vector 123 Occ=0.000000D+00 E= 8.785038D-01
MO Center= 5.2D-01, -1.4D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.192274 7 C s 100 -1.102220 9 C s
124 -1.092004 13 N pz 23 1.069116 3 C s
136 0.914533 14 O s 168 -0.916414 16 N py
181 0.909807 17 O s 167 0.903524 16 N px
123 -0.873509 13 N py 88 0.848183 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.914659D-01
MO Center= 2.1D-01, -1.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.214206 8 C pz 56 1.770347 6 C px
71 1.691993 7 C px 58 -1.354436 6 C pz
8 -1.206892 2 C s 38 1.206342 4 C s
11 1.092076 2 C pz 73 1.046099 7 C pz
124 -0.990482 13 N pz 168 0.987311 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920272D-01
MO Center= 8.0D-01, -6.6D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221580 3 C s 100 1.132762 9 C s
9 0.928213 2 C px 70 0.865536 7 C s
41 -0.834277 4 C pz 113 -0.811135 11 H s
115 -0.815002 12 H s 136 0.628752 14 O s
181 0.620674 17 O s 103 -0.611582 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118949D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.641593 19 N s 23 1.365704 3 C s
85 -0.934147 8 C s 41 -0.925808 4 C pz
55 -0.918523 6 C s 241 -0.824663 21 O s
226 -0.818659 20 O s 9 0.750104 2 C px
73 0.692492 7 C pz 227 0.599840 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125807D-01
MO Center= -1.3D-01, 1.2D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.023614 7 C px 88 2.739230 8 C pz
56 2.133597 6 C px 58 -1.860747 6 C pz
73 1.864006 7 C pz 11 1.596481 2 C pz
41 -1.569274 4 C pz 24 -1.161136 3 C px
55 1.140355 6 C s 85 -1.127378 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220245D-01
MO Center= -1.6D+00, -4.2D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.152480 19 N py 243 -0.938247 21 O py
228 -0.921636 20 O py 55 0.717031 6 C s
85 0.717015 8 C s 11 0.613877 2 C pz
239 0.534245 21 O py 224 0.528722 20 O py
25 -0.494435 3 C py 39 -0.485419 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599469D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.381766 9 C s 11 -1.000132 2 C pz
39 0.932955 4 C px 214 0.795112 19 N pz
124 0.748268 13 N pz 55 -0.719841 6 C s
85 -0.720025 8 C s 121 -0.693914 13 N s
151 0.697127 15 O s 166 -0.693383 16 N s
Vector 130 Occ=0.000000D+00 E= 9.817106D-01
MO Center= -4.8D-01, 1.7D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.917054 7 C s 86 1.629491 8 C px
39 1.594891 4 C px 26 1.451150 3 C pz
73 1.431181 7 C pz 11 -1.315792 2 C pz
58 -1.259886 6 C pz 100 -1.232398 9 C s
55 -1.218826 6 C s 85 -1.221724 8 C s
Vector 131 Occ=0.000000D+00 E= 9.909838D-01
MO Center= 3.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.107289 9 C s 122 0.973480 13 N px
169 -0.788876 16 N pz 226 0.783000 20 O s
241 0.783496 21 O s 11 0.774434 2 C pz
96 -0.766191 9 C s 214 -0.754979 19 N pz
39 -0.692351 4 C px 113 -0.653559 11 H s
Vector 132 Occ=0.000000D+00 E= 9.937870D-01
MO Center= 4.7D-01, -1.2D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.775981 6 C s 85 -2.772736 8 C s
71 2.011507 7 C px 73 1.242616 7 C pz
88 0.826157 8 C pz 58 -0.718668 6 C pz
51 -0.594767 6 C s 81 0.595553 8 C s
56 0.562793 6 C px 9 0.540107 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002659D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508315 2 C pz 8 1.486503 2 C s
38 -1.485700 4 C s 55 -1.359704 6 C s
85 1.359234 8 C s 39 1.224369 4 C px
2 -1.183310 1 H s 49 1.183424 5 H s
24 -1.153633 3 C px 41 -0.927437 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022529D+00
MO Center= 4.3D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.462937 8 C pz 56 2.043245 6 C px
71 1.611797 7 C px 58 -1.407147 6 C pz
121 1.399100 13 N s 166 -1.396884 16 N s
8 -1.166922 2 C s 38 1.170749 4 C s
151 -1.059955 15 O s 196 1.059817 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027022D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.462475 3 C s 39 -1.097810 4 C px
58 1.084886 6 C pz 9 0.985809 2 C px
100 -0.978990 9 C s 86 -0.941193 8 C px
8 -0.800985 2 C s 38 -0.796778 4 C s
70 0.785858 7 C s 11 0.731789 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038317D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.623446 9 C s 73 2.263564 7 C pz
56 -1.808365 6 C px 23 -1.784191 3 C s
71 -1.436567 7 C px 86 1.403373 8 C px
88 1.346819 8 C pz 70 1.233868 7 C s
169 -0.928909 16 N pz 102 0.832160 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046024D+00
MO Center= 8.0D-02, 6.1D-02, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.533897 8 C pz 71 2.511897 7 C px
56 2.110332 6 C px 8 -1.906853 2 C s
38 1.906654 4 C s 73 1.559501 7 C pz
58 -1.418224 6 C pz 169 1.073904 16 N pz
122 1.014126 13 N px 41 -0.849573 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065210D+00
MO Center= 4.0D-01, -1.9D-01, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.443220 2 C s 38 -1.448472 4 C s
121 1.359735 13 N s 166 -1.356980 16 N s
167 1.092107 16 N px 55 1.015178 6 C s
85 -1.014617 8 C s 136 -1.003040 14 O s
181 1.003099 17 O s 71 0.960644 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086780D+00
MO Center= 5.1D-01, -8.9D-02, -8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.219236 7 C s 8 -3.324234 2 C s
38 -3.325113 4 C s 88 2.914499 8 C pz
56 -2.373875 6 C px 58 1.775512 6 C pz
23 1.646795 3 C s 73 -1.242160 7 C pz
100 -1.240106 9 C s 121 1.193929 13 N s
Vector 140 Occ=0.000000D+00 E= 1.089594D+00
MO Center= -7.8D-02, -6.4D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116590 13 N s 166 -1.115219 16 N s
86 -0.872764 8 C px 58 -0.859984 6 C pz
8 -0.718182 2 C s 38 0.708758 4 C s
151 -0.671867 15 O s 196 0.668036 18 O s
41 0.648438 4 C pz 136 -0.605261 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102070D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.272741 8 C px 121 -2.210954 13 N s
166 -2.211067 16 N s 122 1.889959 13 N px
58 -1.725723 6 C pz 56 -1.622993 6 C px
169 -1.616195 16 N pz 214 1.423643 19 N pz
55 1.258402 6 C s 85 1.258381 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159592D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.345931 8 C pz 56 5.083283 6 C px
41 -4.828776 4 C pz 24 -4.346805 3 C px
9 -4.102461 2 C px 71 3.738067 7 C px
26 -2.688930 3 C pz 11 2.590552 2 C pz
73 2.312722 7 C pz 58 -1.782522 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163816D+00
MO Center= -2.7D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.769871 3 C s 55 -2.110567 6 C s
85 -2.111792 8 C s 121 1.693712 13 N s
166 1.693437 16 N s 214 1.677770 19 N pz
9 1.517238 2 C px 41 -1.348238 4 C pz
73 1.350769 7 C pz 211 -1.343953 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181526D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.989904 7 C px 88 2.853322 8 C pz
55 2.820499 6 C s 85 -2.821734 8 C s
58 -2.707799 6 C pz 121 2.609867 13 N s
166 -2.608712 16 N s 73 1.849647 7 C pz
56 1.838973 6 C px 9 -1.731737 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184260D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.288340 3 C s 55 -0.924322 6 C s
85 -0.920802 8 C s 70 0.806513 7 C s
211 -0.766180 19 N s 219 -0.737443 19 N dyz
73 0.693290 7 C pz 214 0.663082 19 N pz
31 0.630775 3 C dyz 9 0.620008 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217551D+00
MO Center= 1.9D-01, 6.1D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.365844 13 N s 166 -2.365737 16 N s
23 2.205969 3 C s 70 1.899599 7 C s
136 1.880370 14 O s 181 1.880468 17 O s
8 -1.851660 2 C s 38 -1.853469 4 C s
73 1.670957 7 C pz 151 1.547907 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248099D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.733968 3 C px 8 4.346161 2 C s
38 -4.346880 4 C s 26 -2.928492 3 C pz
41 -1.805777 4 C pz 9 -1.784034 2 C px
212 1.578107 19 N px 55 1.021367 6 C s
85 -1.022230 8 C s 214 0.976830 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276471D+00
MO Center= -3.1D-02, 6.0D-03, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.463278 6 C s 85 2.464268 8 C s
39 2.269384 4 C px 56 -2.028009 6 C px
86 -1.994708 8 C px 121 1.976916 13 N s
166 -1.976589 16 N s 11 1.828524 2 C pz
9 1.443954 2 C px 8 -1.334809 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287611D+00
MO Center= -1.1D+00, 6.2D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.190316 8 C px 8 1.102710 2 C s
38 -1.103001 4 C s 121 -0.973728 13 N s
166 0.972867 16 N s 58 0.926361 6 C pz
39 -0.880018 4 C px 56 0.823935 6 C px
55 0.764152 6 C s 85 -0.765009 8 C s
Vector 150 Occ=0.000000D+00 E= 1.297958D+00
MO Center= 1.3D-01, 7.8D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.146972 9 C s 211 -2.585387 19 N s
23 2.255286 3 C s 26 1.989216 3 C pz
73 1.968480 7 C pz 151 1.257063 15 O s
196 1.257603 18 O s 24 -1.225595 3 C px
71 -1.221676 7 C px 214 1.220100 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320380D+00
MO Center= 2.9D-01, 2.6D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.513613 19 N s 26 -1.898677 3 C pz
39 -1.225549 4 C px 24 1.170809 3 C px
11 1.028568 2 C pz 9 0.691594 2 C px
88 -0.658329 8 C pz 56 0.625225 6 C px
226 -0.622645 20 O s 241 -0.622711 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332453D+00
MO Center= 2.5D-01, 7.3D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.981567 2 C s 38 -2.981437 4 C s
24 -1.805616 3 C px 56 -1.523936 6 C px
88 -1.416432 8 C pz 121 1.291727 13 N s
166 -1.290850 16 N s 55 1.284330 6 C s
85 -1.285044 8 C s 26 -1.117306 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335875D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559381 7 C s 55 -1.584422 6 C s
85 -1.582593 8 C s 121 1.525752 13 N s
166 1.525473 16 N s 136 -1.448314 14 O s
181 -1.448207 17 O s 88 1.160477 8 C pz
100 0.999751 9 C s 58 0.909109 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341666D+00
MO Center= -6.6D-01, 6.2D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.007935 2 C s 38 -1.008249 4 C s
58 0.751720 6 C pz 86 0.629535 8 C px
43 0.585999 4 C dxy 28 -0.572402 3 C dxy
13 0.556623 2 C dxy 24 -0.446074 3 C px
88 -0.409866 8 C pz 216 0.410244 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.382352D+00
MO Center= -1.7D-01, 6.2D-02, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.341894 7 C s 26 -4.100486 3 C pz
211 3.665259 19 N s 56 -2.999486 6 C px
24 2.537065 3 C px 73 2.529659 7 C pz
88 2.297887 8 C pz 8 -2.156295 2 C s
38 -2.154119 4 C s 86 2.147194 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393908D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.844323 2 C s 38 -3.844997 4 C s
24 -3.039418 3 C px 136 1.937627 14 O s
181 -1.938350 17 O s 9 -1.875151 2 C px
26 -1.881252 3 C pz 121 -1.847733 13 N s
166 1.847218 16 N s 58 1.618284 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433219D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.772002 8 C px 58 3.259275 6 C pz
151 -2.455512 15 O s 196 2.455868 18 O s
8 2.245461 2 C s 38 -2.245160 4 C s
122 2.035983 13 N px 56 1.937216 6 C px
169 1.868547 16 N pz 39 -1.829303 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456731D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255251 3 C s 211 -3.226310 19 N s
226 2.840670 20 O s 241 2.840079 21 O s
100 -2.545128 9 C s 9 1.782426 2 C px
41 -1.691918 4 C pz 73 -1.630442 7 C pz
8 -1.559015 2 C s 38 -1.558477 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493500D+00
MO Center= 2.9D-01, 4.2D-04, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323754 8 C pz 124 -2.915845 13 N pz
136 2.822066 14 O s 181 -2.822805 17 O s
58 -2.596563 6 C pz 8 -2.531034 2 C s
38 2.530964 4 C s 167 -2.518154 16 N px
56 2.406498 6 C px 151 -2.368613 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503404D+00
MO Center= 5.8D-01, 7.0D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.236356 9 C s 73 3.101250 7 C pz
70 -2.893047 7 C s 136 -2.735556 14 O s
181 -2.734571 17 O s 58 -2.516675 6 C pz
71 -1.927453 7 C px 86 1.936332 8 C px
167 -1.831977 16 N px 88 -1.744255 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541097D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.830778 7 C s 56 -3.471906 6 C px
88 2.956974 8 C pz 73 2.373189 7 C pz
151 -2.328856 15 O s 196 -2.328836 18 O s
55 -2.142225 6 C s 85 -2.141655 8 C s
124 -2.019625 13 N pz 86 1.832389 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565157D+00
MO Center= -1.5D-01, -7.1D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.677183 3 C s 100 1.904093 9 C s
211 -1.869995 19 N s 8 -1.525016 2 C s
38 -1.524987 4 C s 226 1.262053 20 O s
241 1.262306 21 O s 70 -1.185850 7 C s
73 1.095341 7 C pz 26 -0.869382 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595935D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.992159 3 C px 212 -5.164209 19 N px
8 -5.027904 2 C s 38 5.024529 4 C s
226 4.698500 20 O s 241 -4.698057 21 O s
26 3.706378 3 C pz 214 -3.194788 19 N pz
9 2.277994 2 C px 41 2.174778 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603525D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.849769 4 C s 8 0.832173 2 C s
249 -0.804536 21 O dyz 231 0.691665 20 O dxy
25 -0.654829 3 C py 88 -0.580448 8 C pz
23 -0.547084 3 C s 136 -0.530810 14 O s
181 -0.532821 17 O s 31 -0.487758 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616989D+00
MO Center= 7.9D-02, 4.6D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.762735 2 C s 38 4.762183 4 C s
55 -4.226523 6 C s 85 -4.226127 8 C s
23 -3.743791 3 C s 58 -2.963157 6 C pz
11 -2.711221 2 C pz 39 2.701947 4 C px
86 2.412390 8 C px 26 2.003703 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619596D+00
MO Center= 6.8D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.054500 3 C px 38 0.922825 4 C s
8 -0.913834 2 C s 26 0.655022 3 C pz
212 -0.518039 19 N px 71 0.478832 7 C px
44 -0.363248 4 C dxz 156 -0.348854 15 O dxy
9 0.342936 2 C px 41 0.323833 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625912D+00
MO Center= 9.0D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.726144 19 N s 55 1.558082 6 C s
85 1.557505 8 C s 73 -1.403889 7 C pz
100 -1.338247 9 C s 70 -1.234721 7 C s
136 -1.102983 14 O s 181 -1.103010 17 O s
23 0.999672 3 C s 121 0.940488 13 N s
Vector 168 Occ=0.000000D+00 E= 1.649613D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.201611 3 C px 8 -1.438542 2 C s
38 1.439465 4 C s 26 1.362580 3 C pz
41 1.065516 4 C pz 121 -0.819725 13 N s
166 0.819406 16 N s 11 -0.808784 2 C pz
212 -0.802266 19 N px 9 0.789579 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661010D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.801615 6 C px 88 1.667852 8 C pz
71 1.549763 7 C px 181 -1.109633 17 O s
136 1.095722 14 O s 169 1.060047 16 N pz
196 0.951344 18 O s 151 -0.933263 15 O s
166 0.932536 16 N s 124 -0.927011 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661655D+00
MO Center= 4.2D-01, -6.7D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.690299 7 C pz 100 4.161925 9 C s
71 -2.906973 7 C px 55 -2.866059 6 C s
85 -2.879114 8 C s 86 2.765012 8 C px
58 -2.218023 6 C pz 70 1.785905 7 C s
56 -1.663253 6 C px 38 1.371928 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687498D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.223154 6 C s 85 -4.223229 8 C s
8 3.920556 2 C s 38 3.919745 4 C s
70 3.612012 7 C s 23 -3.260560 3 C s
39 2.600801 4 C px 11 -2.437298 2 C pz
73 2.263079 7 C pz 26 2.197756 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705430D+00
MO Center= -1.8D+00, 6.6D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194851 21 O dyz 231 1.142975 20 O dxy
234 -0.377416 20 O dyz 56 0.320507 6 C px
88 0.319737 8 C pz 121 -0.200885 13 N s
166 0.200613 16 N s 38 0.193863 4 C s
8 -0.191981 2 C s 71 0.177596 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723252D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.275490 3 C px 41 1.055135 4 C pz
9 0.880114 2 C px 212 -0.848469 19 N px
26 0.792297 3 C pz 226 0.786822 20 O s
241 -0.782929 21 O s 88 -0.744111 8 C pz
55 0.631569 6 C s 85 -0.621762 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725232D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.274876 7 C s 56 -1.936780 6 C px
88 1.616034 8 C pz 73 1.548404 7 C pz
211 1.513898 19 N s 55 -1.271339 6 C s
85 -1.274559 8 C s 86 1.087364 8 C px
71 -0.953388 7 C px 23 -0.790657 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738203D+00
MO Center= 3.2D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471431 7 C px 212 1.192329 19 N px
226 -1.190558 20 O s 241 1.190123 21 O s
24 -1.073093 3 C px 58 -0.962328 6 C pz
151 -0.962269 15 O s 196 0.961307 18 O s
136 0.929137 14 O s 181 -0.929014 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770856D+00
MO Center= -5.0D-01, 1.0D-01, 8.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.836028 4 C s 8 2.806079 2 C s
24 -1.942052 3 C px 58 1.438206 6 C pz
86 1.411715 8 C px 26 -1.219978 3 C pz
55 1.068310 6 C s 85 -1.051264 8 C s
39 -1.036578 4 C px 9 -0.975806 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771654D+00
MO Center= 6.4D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.767096 3 C s 100 2.660501 9 C s
70 -2.360742 7 C s 8 -2.279577 2 C s
38 -2.240510 4 C s 26 -1.952678 3 C pz
39 -1.834242 4 C px 11 1.522522 2 C pz
85 1.347328 8 C s 55 1.333350 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801953D+00
MO Center= 4.8D-02, 1.8D-02, -8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.555435 2 C s 38 7.557136 4 C s
55 -7.317140 6 C s 85 -7.321217 8 C s
23 -6.710839 3 C s 26 5.430604 3 C pz
39 5.241036 4 C px 73 5.183555 7 C pz
11 -4.789129 2 C pz 70 4.249355 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804381D+00
MO Center= 1.8D-01, 4.2D-02, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.574346 7 C px 58 -1.122554 6 C pz
55 1.066381 6 C s 121 1.052025 13 N s
166 -1.050993 16 N s 85 -1.042561 8 C s
73 0.962311 7 C pz 86 -0.941650 8 C px
8 -0.667176 2 C s 38 0.642426 4 C s
Vector 180 Occ=0.000000D+00 E= 1.809462D+00
MO Center= -8.3D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.370776 2 C s 38 3.373508 4 C s
23 -3.137549 3 C s 55 -3.098789 6 C s
85 -3.099019 8 C s 70 2.677858 7 C s
39 2.243733 4 C px 86 2.207884 8 C px
73 2.177342 7 C pz 58 -2.069116 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834907D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.461900 6 C pz 71 -3.414185 7 C px
88 -3.191862 8 C pz 121 -2.286100 13 N s
166 2.286461 16 N s 86 2.273766 8 C px
73 -2.114275 7 C pz 8 2.020191 2 C s
38 -2.023797 4 C s 56 -1.839421 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839612D+00
MO Center= -1.2D+00, 5.9D-02, 2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.073368 19 N s 23 2.859552 3 C s
55 2.503936 6 C s 85 2.503726 8 C s
73 -2.454855 7 C pz 70 -2.129020 7 C s
86 -2.074698 8 C px 8 -2.062470 2 C s
38 -2.062649 4 C s 58 1.890085 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843062D+00
MO Center= -7.4D-02, 1.5D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.989614 7 C s 8 2.718252 2 C s
38 2.715001 4 C s 23 -2.652612 3 C s
55 -2.610732 6 C s 85 -2.609012 8 C s
86 1.959354 8 C px 39 1.918883 4 C px
73 1.895622 7 C pz 58 -1.777988 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853321D+00
MO Center= 4.6D-01, 4.3D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.034238 7 C pz 70 2.720143 7 C s
86 2.699431 8 C px 121 -2.609429 13 N s
166 -2.604200 16 N s 100 2.100797 9 C s
56 -2.030581 6 C px 58 -2.013107 6 C pz
71 -1.870206 7 C px 55 -1.671982 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856548D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.224718 6 C px 121 -2.081707 13 N s
166 2.088570 16 N s 88 1.885812 8 C pz
71 1.738276 7 C px 86 1.181951 8 C px
9 -1.093788 2 C px 73 1.068719 7 C pz
41 -0.925936 4 C pz 24 -0.844345 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899699D+00
MO Center= -1.5D-01, 3.7D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.444951 6 C px 88 1.340448 8 C pz
71 1.149222 7 C px 9 -0.965776 2 C px
41 -0.795717 4 C pz 73 0.709681 7 C pz
169 0.700803 16 N pz 122 0.618482 13 N px
39 -0.560178 4 C px 86 0.562826 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905167D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.713927 7 C s 211 1.241123 19 N s
56 -1.190537 6 C px 26 -1.070679 3 C pz
88 1.032348 8 C pz 8 -0.815082 2 C s
38 -0.815928 4 C s 41 0.690063 4 C pz
24 0.668564 3 C px 122 0.632057 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947597D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.685439 7 C s 73 3.668740 7 C pz
56 -3.311950 6 C px 86 3.116064 8 C px
100 2.496670 9 C s 71 -2.278538 7 C px
169 -2.182465 16 N pz 88 2.165040 8 C pz
23 -2.058553 3 C s 58 -1.810418 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960518D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.245425 16 N px 8 2.123654 2 C s
38 -2.126279 4 C s 124 1.975700 13 N pz
136 -1.978720 14 O s 181 1.980533 17 O s
58 1.716856 6 C pz 86 1.440863 8 C px
122 1.227288 13 N px 24 -1.211029 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969349D+00
MO Center= -5.8D-01, 6.3D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.413662 7 C s 23 -1.963926 3 C s
214 -1.632504 19 N pz 88 1.494855 8 C pz
167 1.257797 16 N px 56 -1.163587 6 C px
124 -1.071367 13 N pz 136 1.027501 14 O s
181 1.024661 17 O s 212 1.005394 19 N px
Vector 191 Occ=0.000000D+00 E= 1.984955D+00
MO Center= 4.4D-02, 2.7D-02, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.872166 15 O s 196 -1.874311 18 O s
169 -1.862274 16 N pz 212 -1.845497 19 N px
226 1.519438 20 O s 241 -1.520147 21 O s
122 -1.368518 13 N px 124 1.319463 13 N pz
55 1.237574 6 C s 85 -1.238764 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995457D+00
MO Center= 3.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.750407 13 N pz 167 -2.414304 16 N px
136 -2.400020 14 O s 181 -2.398404 17 O s
23 -2.140208 3 C s 70 -2.068987 7 C s
151 1.899267 15 O s 196 1.896482 18 O s
168 1.694511 16 N py 8 1.608196 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024324D+00
MO Center= 2.2D-01, 1.3D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.814022 8 C dxy 63 0.784031 6 C dyz
212 0.781217 19 N px 55 0.765981 6 C s
85 -0.765155 8 C s 226 -0.631371 20 O s
241 0.631577 21 O s 8 0.620898 2 C s
38 -0.621416 4 C s 16 -0.575676 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033731D+00
MO Center= -8.7D-01, 4.3D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.712709 19 N px 24 4.597501 3 C px
8 -3.668684 2 C s 38 3.668026 4 C s
226 3.622546 20 O s 241 -3.622705 21 O s
214 -2.915527 19 N pz 26 2.844210 3 C pz
9 2.225702 2 C px 41 1.931671 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050331D+00
MO Center= -1.6D-02, -1.4D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.595997 2 C s 38 2.597110 4 C s
58 -2.486188 6 C pz 55 -2.395833 6 C s
85 -2.395359 8 C s 73 2.177960 7 C pz
86 2.150257 8 C px 100 2.099925 9 C s
23 -1.947876 3 C s 71 -1.340902 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065165D+00
MO Center= -6.3D-01, 2.8D-02, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878258 3 C dyz 246 0.702713 21 O dxy
26 0.631005 3 C pz 234 -0.607555 20 O dyz
13 -0.564043 2 C dxy 73 0.556102 7 C pz
214 0.552807 19 N pz 70 0.533297 7 C s
100 0.510546 9 C s 28 -0.506842 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084653D+00
MO Center= 2.5D-01, 6.2D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.907030 2 C s 38 -2.906799 4 C s
212 2.216417 19 N px 24 -2.181547 3 C px
71 -1.774543 7 C px 56 -1.713972 6 C px
88 -1.692769 8 C pz 226 -1.571145 20 O s
241 1.571346 21 O s 214 1.371275 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107284D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.523806 7 C pz 70 3.392518 7 C s
100 2.495828 9 C s 55 -2.464071 6 C s
85 -2.463104 8 C s 86 2.408070 8 C px
71 -2.178051 7 C px 56 -2.045285 6 C px
121 -2.015819 13 N s 166 -2.015693 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124896D+00
MO Center= 2.4D-01, -9.9D-03, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.633764 7 C s 100 -0.605618 9 C s
63 -0.528878 6 C dyz 16 -0.518758 2 C dyz
107 -0.508676 9 C dyy 43 0.503062 4 C dxy
90 0.501349 8 C dxy 110 0.482107 10 H s
246 0.479798 21 O dxy 85 -0.461475 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146486D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.719469 7 C px 88 2.148734 8 C pz
55 1.908456 6 C s 85 -1.910718 8 C s
8 -1.724481 2 C s 38 1.724855 4 C s
56 1.724851 6 C px 73 1.684293 7 C pz
58 -1.351167 6 C pz 28 0.845148 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172350D+00
MO Center= 4.8D-01, -9.8D-03, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.751289 7 C s 55 -2.051994 6 C s
85 -2.051094 8 C s 73 1.828238 7 C pz
56 -1.357028 6 C px 100 1.198927 9 C s
71 -1.135499 7 C px 88 1.069150 8 C pz
23 -1.052225 3 C s 86 0.912246 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232141D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.920627 19 N s 70 0.862322 7 C s
108 -0.839770 9 C dyz 78 -0.642071 7 C dyz
26 0.632194 3 C pz 100 -0.599423 9 C s
105 0.447275 9 C dxy 110 0.440734 10 H s
169 -0.430000 16 N pz 75 0.412104 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234649D+00
MO Center= 2.1D-01, 4.0D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.385966 6 C px 121 -2.230502 13 N s
166 2.230784 16 N s 86 1.905801 8 C px
88 1.714816 8 C pz 71 1.584669 7 C px
55 0.991207 6 C s 85 -0.992061 8 C s
73 0.979605 7 C pz 58 0.941060 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279091D+00
MO Center= 7.0D-01, 5.4D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.629299 2 C s 38 -3.625570 4 C s
71 -3.614325 7 C px 88 -3.434426 8 C pz
58 2.791756 6 C pz 56 -2.442200 6 C px
73 -2.235469 7 C pz 55 -2.082107 6 C s
85 2.079471 8 C s 121 -1.716300 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301242D+00
MO Center= -5.2D-01, 2.6D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.467944 2 C s 38 5.470279 4 C s
211 -4.429777 19 N s 26 4.337397 3 C pz
55 -3.320754 6 C s 85 -3.322139 8 C s
39 3.229976 4 C px 11 -3.179173 2 C pz
23 -2.811192 3 C s 24 -2.679496 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329300D+00
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.201251 13 N s 166 1.201913 16 N s
56 1.128326 6 C px 86 1.118027 8 C px
9 -0.907975 2 C px 24 -0.861761 3 C px
71 0.846154 7 C px 41 -0.794820 4 C pz
8 0.722950 2 C s 38 -0.724913 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343095D+00
MO Center= -1.1D-01, 6.2D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.663087 19 N s 26 1.640833 3 C pz
70 1.634535 7 C s 23 -1.245836 3 C s
9 -1.045842 2 C px 24 -1.017427 3 C px
39 0.925899 4 C px 8 0.861891 2 C s
38 0.860572 4 C s 214 0.715761 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376239D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.433025 7 C s 219 -1.062296 19 N dyz
246 0.759676 21 O dxy 31 -0.719715 3 C dyz
231 -0.703470 20 O dxy 211 -0.694035 19 N s
26 0.673287 3 C pz 216 0.674574 19 N dxy
56 -0.668009 6 C px 9 -0.648898 2 C px
Vector 209 Occ=0.000000D+00 E= 2.412960D+00
MO Center= 5.7D-01, 1.1D-02, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.930389 7 C s 121 -2.795435 13 N s
166 -2.799722 16 N s 86 2.153641 8 C px
211 2.091374 19 N s 26 -1.887073 3 C pz
56 -1.857768 6 C px 122 1.598389 13 N px
58 -1.486845 6 C pz 169 -1.447212 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415581D+00
MO Center= -2.4D-01, 3.9D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.046474 2 C s 38 -2.043289 4 C s
24 -1.832443 3 C px 121 1.633376 13 N s
166 -1.625915 16 N s 86 -1.353468 8 C px
56 -1.290329 6 C px 122 -1.228477 13 N px
26 -1.130200 3 C pz 169 -1.126184 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463634D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.275829 13 N s 166 1.275613 16 N s
86 1.228998 8 C px 58 1.108865 6 C pz
24 1.025837 3 C px 41 0.879976 4 C pz
11 -0.777691 2 C pz 55 0.650598 6 C s
85 -0.650370 8 C s 26 0.634623 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493619D+00
MO Center= 1.9D-01, -1.5D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.617144 7 C s 88 1.491059 8 C pz
56 -1.309138 6 C px 211 -0.991537 19 N s
8 -0.933622 2 C s 38 -0.935617 4 C s
73 0.881978 7 C pz 167 0.802223 16 N px
214 0.775045 19 N pz 124 -0.763699 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514800D+00
MO Center= 6.6D-04, 9.0D-03, -2.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.343772 6 C s 85 -2.342920 8 C s
8 2.089096 2 C s 38 -2.089572 4 C s
88 -1.617043 8 C pz 56 -1.563357 6 C px
41 1.185504 4 C pz 11 -1.158933 2 C pz
169 -1.048983 16 N pz 121 1.024583 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523571D+00
MO Center= 5.7D-01, -5.4D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.798629 7 C s 56 -2.132620 6 C px
73 1.708925 7 C pz 88 1.677639 8 C pz
55 -1.546434 6 C s 85 -1.545775 8 C s
86 1.425179 8 C px 71 -1.060695 7 C px
169 -0.692658 16 N pz 26 -0.654148 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536102D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.675980 3 C px 71 -1.498303 7 C px
55 -1.440382 6 C s 85 1.440140 8 C s
41 1.239809 4 C pz 9 1.221583 2 C px
88 -1.201025 8 C pz 26 1.037340 3 C pz
58 1.004542 6 C pz 8 -0.971899 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554696D+00
MO Center= 3.4D-01, -3.9D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.846657 3 C px 9 1.425846 2 C px
41 1.417159 4 C pz 8 -1.282469 2 C s
38 1.282532 4 C s 55 1.163839 6 C s
85 -1.163991 8 C s 86 -1.162613 8 C px
26 1.142332 3 C pz 56 -1.113860 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581580D+00
MO Center= -1.2D+00, 4.1D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313070 19 N dxy 8 -1.135757 2 C s
38 1.133293 4 C s 246 1.013436 21 O dxy
234 0.947497 20 O dyz 219 0.811168 19 N dyz
24 0.690503 3 C px 28 -0.614732 3 C dxy
46 -0.552863 4 C dyz 55 -0.522324 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595170D+00
MO Center= -6.0D-01, 2.6D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.710702 3 C s 214 2.028202 19 N pz
26 1.392009 3 C pz 41 -1.360491 4 C pz
56 1.346126 6 C px 212 -1.252705 19 N px
211 -1.219513 19 N s 9 1.189209 2 C px
88 -1.148539 8 C pz 73 -1.015125 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621482D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.191009 7 C s 23 4.075508 3 C s
8 -3.061301 2 C s 38 -3.062947 4 C s
56 -2.288678 6 C px 88 2.232207 8 C pz
73 1.985378 7 C pz 26 -1.676129 3 C pz
55 -1.664478 6 C s 85 -1.665511 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688478D+00
MO Center= 4.3D-03, 1.0D-01, 8.5D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.158822 2 C s 38 -6.157957 4 C s
24 -3.704315 3 C px 55 3.067212 6 C s
85 -3.066930 8 C s 26 -2.291335 3 C pz
58 2.297393 6 C pz 39 -2.158498 4 C px
86 2.107619 8 C px 9 -1.796870 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714465D+00
MO Center= 1.4D-01, 2.8D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.104312 6 C s 85 4.103731 8 C s
70 -3.966541 7 C s 23 3.329502 3 C s
8 -2.879834 2 C s 38 -2.880574 4 C s
121 2.523113 13 N s 166 2.522441 16 N s
73 -2.141338 7 C pz 39 -2.073880 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740135D+00
MO Center= 7.7D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.600394 13 N s 166 -3.600468 16 N s
151 -2.510987 15 O s 196 2.512752 18 O s
8 -1.707512 2 C s 38 1.707242 4 C s
136 -1.302570 14 O s 181 1.301230 17 O s
24 1.214102 3 C px 154 -1.070809 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757509D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.423853 19 N s 55 3.283893 6 C s
85 3.284429 8 C s 8 -2.757075 2 C s
38 -2.756710 4 C s 136 2.117074 14 O s
181 2.116930 17 O s 121 -2.098027 13 N s
166 -2.098859 16 N s 70 -1.969972 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765387D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636948 15 O s 196 2.634510 18 O s
211 1.902416 19 N s 8 -1.852110 2 C s
38 -1.854445 4 C s 124 1.589486 13 N pz
121 -1.353938 13 N s 166 -1.351469 16 N s
199 1.261084 18 O pz 136 -1.226151 14 O s
Vector 225 Occ=0.000000D+00 E= 2.774079D+00
MO Center= -1.4D+00, 3.3D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404658 19 N px 226 -3.379337 20 O s
241 3.380574 21 O s 214 2.105875 19 N pz
242 1.823919 21 O px 229 1.688903 20 O pz
24 -1.216490 3 C px 232 -0.986039 20 O dxz
245 0.966529 21 O dxx 151 0.946540 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783201D+00
MO Center= 1.9D-01, 9.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.257957 14 O s 181 -2.258424 17 O s
8 2.159360 2 C s 38 -2.157524 4 C s
212 1.746842 19 N px 124 -1.646568 13 N pz
151 -1.615309 15 O s 196 1.614149 18 O s
226 -1.568727 20 O s 241 1.569180 21 O s
Vector 227 Occ=0.000000D+00 E= 2.813049D+00
MO Center= -6.1D-01, 1.4D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.744522 3 C s 70 -5.293224 7 C s
55 5.025459 6 C s 85 5.025626 8 C s
211 -4.510813 19 N s 8 -4.304569 2 C s
38 -4.304985 4 C s 73 -2.468044 7 C pz
86 -2.213009 8 C px 39 -2.189159 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876188D+00
MO Center= 3.4D-01, 2.1D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.076191 3 C s 8 -4.521781 2 C s
38 -4.522341 4 C s 55 3.504556 6 C s
85 3.503948 8 C s 39 -2.482737 4 C px
11 2.223798 2 C pz 58 2.223483 6 C pz
86 -2.113837 8 C px 70 -2.009734 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897591D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.578596 2 C s 38 -1.574523 4 C s
24 -0.977937 3 C px 172 0.897390 16 N dxz
212 0.811577 19 N px 85 -0.794789 8 C s
55 0.790474 6 C s 129 0.790850 13 N dyz
171 0.769319 16 N dxy 88 -0.726020 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900518D+00
MO Center= -9.2D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.810251 6 C s 85 5.810000 8 C s
70 -5.467577 7 C s 8 -4.625680 2 C s
38 -4.626127 4 C s 23 3.817891 3 C s
39 -3.097215 4 C px 73 -3.015927 7 C pz
11 2.857953 2 C pz 26 -2.804410 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998439D+00
MO Center= -1.9D-01, 5.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.725286 2 C s 38 -1.726359 4 C s
71 -1.296054 7 C px 88 -1.237142 8 C pz
58 1.009322 6 C pz 24 -0.922611 3 C px
56 -0.878051 6 C px 172 -0.814480 16 N dxz
73 -0.802294 7 C pz 91 0.692217 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007336D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.257691 7 C s 23 3.031700 3 C s
55 1.473366 6 C s 85 1.473365 8 C s
56 1.382276 6 C px 73 -1.214372 7 C pz
211 -1.128506 19 N s 217 -1.083113 19 N dxz
86 -1.075195 8 C px 9 1.052314 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075789D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305445 3 C px 41 1.280104 4 C pz
9 1.193344 2 C px 88 -1.192080 8 C pz
91 1.088360 8 C dxz 56 -1.082006 6 C px
71 -1.077447 7 C px 44 1.055990 4 C dxz
26 0.807629 3 C pz 73 -0.666778 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272648D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910441 2 C s 38 2.910467 4 C s
23 -2.771151 3 C s 55 -2.702182 6 C s
85 -2.702057 8 C s 70 2.088393 7 C s
39 1.650391 4 C px 73 1.655018 7 C pz
86 1.610073 8 C px 11 -1.474476 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546627D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.750136 20 O s 241 2.748944 21 O s
136 2.635118 14 O s 181 2.633851 17 O s
151 1.532141 15 O s 196 1.531666 18 O s
55 -1.264688 6 C s 85 -1.264722 8 C s
211 -1.237314 19 N s 214 -1.241829 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588084D+00
MO Center= 6.9D-01, -9.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.091255 15 O s 196 -3.093108 18 O s
136 2.933919 14 O s 181 -2.934995 17 O s
121 -1.680711 13 N s 166 1.681397 16 N s
122 -1.450178 13 N px 169 -1.237857 16 N pz
86 -0.924677 8 C px 58 -0.915048 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639192D+00
MO Center= -2.4D-01, -2.0D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.961675 20 O s 241 2.961666 21 O s
151 -2.229566 15 O s 196 -2.228838 18 O s
136 -2.170472 14 O s 181 -2.168720 17 O s
211 -1.986660 19 N s 121 1.930517 13 N s
166 1.929628 16 N s 214 -1.101002 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720155D+00
MO Center= -4.4D-01, 3.0D-03, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.903274 19 N s 226 -2.423768 20 O s
241 -2.421704 21 O s 121 1.801640 13 N s
166 1.801861 16 N s 58 1.581132 6 C pz
86 -1.421125 8 C px 8 -1.386321 2 C s
38 -1.386822 4 C s 11 1.137476 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732662D+00
MO Center= 6.2D-01, -4.7D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.381423 14 O s 181 -4.387698 17 O s
151 -4.183175 15 O s 196 4.188869 18 O s
124 -2.596886 13 N pz 167 -2.178286 16 N px
168 1.661429 16 N py 123 -1.552360 13 N py
169 1.295171 16 N pz 182 -1.240810 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752262D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.356651 15 O s 196 -4.349775 18 O s
136 4.169902 14 O s 181 4.163955 17 O s
124 -2.572790 13 N pz 167 2.046136 16 N px
168 -1.661259 16 N py 123 -1.575112 13 N py
169 -1.488780 16 N pz 182 1.185755 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802176D+00
MO Center= 1.4D-01, -1.0D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.131185 20 O s 241 -3.131426 21 O s
121 3.110049 13 N s 166 -3.109651 16 N s
86 -2.411640 8 C px 212 -2.287546 19 N px
56 -1.965118 6 C px 24 1.876628 3 C px
58 -1.715494 6 C pz 8 -1.695923 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847946D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.937506 19 N s 26 -3.031358 3 C pz
121 -2.014670 13 N s 166 -2.014492 16 N s
214 -1.949703 19 N pz 86 1.927280 8 C px
70 1.913990 7 C s 24 1.873946 3 C px
56 -1.696924 6 C px 73 1.648756 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881116D+00
MO Center= -1.3D+00, 6.0D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.930688 20 O s 241 -6.931328 21 O s
212 -5.100051 19 N px 24 3.888636 3 C px
214 -3.155447 19 N pz 26 2.405344 3 C pz
242 -2.302695 21 O px 229 -2.177771 20 O pz
41 2.145587 4 C pz 9 1.926244 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958295D+00
MO Center= -5.0D-02, 2.1D-02, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344281 7 C s 4 1.315143 2 C s
34 1.315060 4 C s 51 1.142365 6 C s
81 1.142419 8 C s 19 1.130221 3 C s
77 -0.832785 7 C dyy 74 -0.796799 7 C dxx
79 -0.789750 7 C dzz 15 -0.785294 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007916D+00
MO Center= -2.1D-01, 1.6D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755598 2 C s 34 -1.755540 4 C s
12 -1.158722 2 C dxx 47 1.123934 4 C dzz
51 -1.114525 6 C s 81 1.114388 8 C s
42 1.104563 4 C dxx 15 -1.084213 2 C dyy
45 1.084260 4 C dyy 17 -1.069950 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016222D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.831095 7 C s 19 -1.384644 3 C s
74 -1.145555 7 C dxx 79 -1.145608 7 C dzz
77 -1.103623 7 C dyy 151 -1.022721 15 O s
196 -1.022873 18 O s 4 -0.980203 2 C s
34 -0.980394 4 C s 8 -0.927289 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171587D+00
MO Center= 1.0D+00, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.138945 9 C s 96 2.205056 9 C s
109 -1.607260 9 C dzz 107 -1.578211 9 C dyy
104 -1.570064 9 C dxx 73 1.468173 7 C pz
56 -1.315489 6 C px 70 1.308869 7 C s
151 -1.251335 15 O s 196 -1.251072 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252855D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882906 2 C s 38 -1.882776 4 C s
51 1.670061 6 C s 81 -1.669989 8 C s
55 1.323166 6 C s 85 -1.323182 8 C s
94 1.308569 8 C dzz 64 -1.298657 6 C dzz
59 -1.271474 6 C dxx 89 1.259877 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304411D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.979356 3 C s 19 1.730465 3 C s
8 -1.708823 2 C s 38 -1.708885 4 C s
70 1.714526 7 C s 27 -1.401604 3 C dxx
66 1.406390 7 C s 32 -1.366145 3 C dzz
26 -1.264327 3 C pz 100 -1.245802 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600152D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.182364 2 C s 23 -3.187995 3 C s
38 3.182408 4 C s 70 3.160341 7 C s
55 -3.110100 6 C s 85 -3.110096 8 C s
39 1.443061 4 C px 26 1.310114 3 C pz
11 -1.259729 2 C pz 86 1.190187 8 C px
center of mass
--------------
x = -0.03294124 y = -0.00093306 z = 0.05314809
moments of inertia (a.u.)
------------------
3461.491283712666 206.485407045816 86.354498477827
206.485407045816 6622.994322003137 -79.130663035598
86.354498477827 -79.130663035598 3358.404468610569
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 0.311999 0.367149 0.367149 -0.422298
1 0 1 0 0.036388 -0.063869 -0.063869 0.164127
1 0 0 1 -0.503603 -0.598429 -0.598429 0.693256
2 2 0 0 -77.580093 -869.456628 -869.456628 1661.333163
2 1 1 0 1.839591 52.725837 52.725837 -103.612084
2 1 0 1 -2.258072 29.887257 29.887257 -62.032587
2 0 2 0 -64.580646 -58.314519 -58.314519 52.048393
2 0 1 1 -1.795171 -20.289161 -20.289161 38.783151
2 0 0 2 -75.586467 -903.615823 -903.615823 1731.645180
Line search:
step= 1.00 grad=-2.3D-07 hess=-7.4D-07 energy= -884.157205 mode=accept
new step= 1.00 predicted energy= -884.157205
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 H 1.0000 1.09071543 -0.02816438 2.34725938
2 C 6.0000 0.56990406 -0.01437762 1.38831629
3 C 6.0000 -0.82033322 0.04061547 1.32926462
4 C 6.0000 -1.49397791 0.08990442 0.11145959
5 H 1.0000 -2.58259832 0.15744329 0.07470746
6 C 6.0000 -0.73979771 0.05476883 -1.06401410
7 C 6.0000 0.67709979 -0.00355235 -1.09476468
8 C 6.0000 1.28261557 -0.04739733 0.18718300
9 C 6.0000 1.47137328 0.05456822 -2.37394008
10 H 1.0000 1.65737200 -0.96287921 -2.75722523
11 H 1.0000 0.92470404 0.59950381 -3.15491371
12 H 1.0000 2.45107222 0.52280181 -2.21063199
13 N 7.0000 2.75997355 -0.14807099 0.33678405
14 O 8.0000 3.25834750 0.39171700 1.33311975
15 O 8.0000 3.37877880 -0.79007297 -0.52337973
16 N 7.0000 -1.53627418 0.06889742 -2.32119906
17 O 8.0000 -2.60790139 0.68809981 -2.29631519
18 O 8.0000 -1.08939028 -0.56457601 -3.28762874
19 N 7.0000 -1.60010684 0.06005043 2.59124957
20 O 8.0000 -0.95846766 0.02019036 3.64932666
21 O 8.0000 -2.83276534 0.11524569 2.48972590
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9086455093
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4222984270 0.1641269328 0.6932555603
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1872.6
Time prior to 1st pass: 1872.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572052542 -1.98D+03 2.08D-05 2.49D-06 1881.3
d= 0,ls=0.0,diis 2 -884.1571993863 5.87D-06 1.75D-05 5.85D-05 1889.9
d= 0,ls=0.0,diis 3 -884.1572054931 -6.11D-06 1.15D-06 1.84D-07 1898.5
d= 0,ls=0.0,diis 4 -884.1572055152 -2.21D-08 1.85D-07 1.45D-09 1906.9
Total DFT energy = -884.157205515206
One electron energy = -3375.221455250059
Coulomb energy = 1509.911140085992
Exchange-Corr. energy = -110.755535860398
Nuclear repulsion energy = 1091.908645509258
Numeric. integr. density = 116.000017222576
Total iterative time = 34.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883513D+01
MO Center= -7.6D-01, -5.8D-01, -3.1D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.955128 18 O s 146 0.269860 15 O s
192 0.025882 18 O s
Vector 2 Occ=2.000000D+00 E=-1.883513D+01
MO Center= 3.0D+00, -7.7D-01, -7.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.955131 15 O s 191 -0.269872 18 O s
147 0.025894 15 O s
Vector 3 Occ=2.000000D+00 E=-1.883426D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992029 17 O s 131 -0.031565 14 O s
177 0.026905 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883425D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 6.3D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992029 14 O s 176 0.031572 17 O s
132 0.026906 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -2.7D+00, 1.1D-01, 2.5D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.967103 21 O s 221 -0.223091 20 O s
237 0.026101 21 O s
Vector 6 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -1.1D+00, 2.5D-02, 3.6D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.967112 20 O s 236 0.223128 21 O s
222 0.026154 20 O s
Vector 7 Occ=2.000000D+00 E=-1.425758D+01
MO Center= -1.5D+00, 6.9D-02, -2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992464 16 N s 162 0.036265 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425758D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992464 13 N s 117 0.036265 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425534D+01
MO Center= -1.6D+00, 6.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001059D+01
MO Center= 4.6D-01, -5.9D-03, -3.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.764495 8 C s 50 0.632439 6 C s
81 0.040947 8 C s 51 0.033888 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001058D+01
MO Center= 8.2D-02, 1.3D-02, -5.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.764641 6 C s 80 -0.632616 8 C s
51 0.040882 6 C s 81 -0.033809 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000538D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000117D+01
MO Center= 6.8D-01, -3.5D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992279 7 C s 66 0.053203 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979163D+00
MO Center= -9.5D-01, 6.2D-02, 4.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.850628 4 C s 3 -0.511119 2 C s
34 0.046026 4 C s 4 -0.027594 2 C s
Vector 15 Occ=2.000000D+00 E=-9.979163D+00
MO Center= 2.2D-02, 1.3D-02, 1.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.850637 2 C s 33 0.511133 4 C s
4 0.046142 2 C s 34 0.027788 4 C s
Vector 16 Occ=2.000000D+00 E=-9.935487D+00
MO Center= 1.5D+00, 5.5D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152895D+00
MO Center= 6.0D-01, -5.0D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.253142 16 N s 117 0.245583 13 N s
166 0.170107 16 N s 177 0.166888 17 O s
192 0.166553 18 O s 121 0.164704 13 N s
132 0.161879 14 O s 147 0.161558 15 O s
196 0.138780 18 O s 151 0.134638 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152790D+00
MO Center= 7.4D-01, -5.8D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251900 13 N s 162 -0.244302 16 N s
121 0.179839 13 N s 166 -0.174741 16 N s
132 0.166712 14 O s 147 0.166654 15 O s
177 -0.161709 17 O s 192 -0.161649 18 O s
136 0.137989 14 O s 151 0.138219 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149811D+00
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352802 19 N s 211 0.241780 19 N s
222 0.232204 20 O s 237 0.232214 21 O s
226 0.189925 20 O s 241 0.189934 21 O s
206 -0.164235 19 N s 238 0.129893 21 O px
225 -0.109924 20 O pz 221 -0.105820 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915574D-01
MO Center= 5.8D-01, -5.2D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.227075 17 O s 192 -0.227521 18 O s
196 -0.218817 18 O s 132 0.217151 14 O s
147 -0.217529 15 O s 181 0.217736 17 O s
136 0.208264 14 O s 151 -0.209266 15 O s
120 0.189729 13 N pz 163 -0.162238 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914357D-01
MO Center= 7.9D-01, -6.4D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.228028 15 O s 132 0.226637 14 O s
151 -0.217969 15 O s 192 0.218066 18 O s
136 0.216432 14 O s 177 -0.216688 17 O s
196 0.208385 18 O s 181 -0.206888 17 O s
120 0.198140 13 N pz 163 0.154647 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889582D-01
MO Center= -1.8D+00, 6.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314524 20 O s 241 -0.314517 21 O s
222 0.312688 20 O s 237 -0.312679 21 O s
208 0.277063 19 N px 210 0.171415 19 N pz
221 -0.141331 20 O s 236 0.141327 21 O s
238 -0.128402 21 O px 225 -0.118126 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677563D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184088 6 C s 81 0.184083 8 C s
19 0.176124 3 C s 66 0.176718 7 C s
4 0.161461 2 C s 34 0.161463 4 C s
55 0.130430 6 C s 85 0.130429 8 C s
23 0.124669 3 C s 50 -0.095545 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922737D-01
MO Center= -3.0D-01, 2.6D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262838 3 C s 66 -0.192509 7 C s
210 -0.163546 19 N pz 23 0.161279 3 C s
18 -0.131781 3 C s 70 -0.118560 7 C s
211 0.114694 19 N s 51 -0.110246 6 C s
81 -0.110180 8 C s 4 0.101418 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875719D-01
MO Center= 2.2D-01, -4.7D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227566 6 C s 81 -0.227602 8 C s
118 0.179508 13 N px 165 0.151699 16 N pz
4 -0.150201 2 C s 34 0.150226 4 C s
55 0.140981 6 C s 85 -0.141005 8 C s
50 -0.113474 6 C s 80 0.113492 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156026D-01
MO Center= 5.5D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243180 9 C s 100 0.230393 9 C s
66 0.184892 7 C s 70 0.169229 7 C s
95 -0.129480 9 C s 52 0.119523 6 C px
210 -0.116515 19 N pz 211 0.115491 19 N s
118 0.111241 13 N px 84 -0.107061 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835434D-01
MO Center= -2.2D-01, 3.9D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187245 19 N s 118 -0.176270 13 N px
210 -0.176038 19 N pz 82 0.171342 8 C px
22 0.164868 3 C pz 121 0.159345 13 N s
166 0.159365 16 N s 54 -0.152937 6 C pz
207 0.151529 19 N s 165 0.148558 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729266D-01
MO Center= -1.1D-01, -1.8D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235745 2 C s 34 -0.235733 4 C s
8 0.228574 2 C s 38 -0.228560 4 C s
20 0.170183 3 C px 121 -0.166115 13 N s
166 0.166097 16 N s 54 -0.160881 6 C pz
118 0.138835 13 N px 82 -0.134093 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339285D-01
MO Center= 4.8D-01, 3.8D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277723 9 C s 96 0.246828 9 C s
211 -0.190584 19 N s 66 -0.161304 7 C s
69 -0.159268 7 C pz 52 -0.155859 6 C px
8 0.152000 2 C s 38 0.151996 4 C s
70 -0.147970 7 C s 84 0.133324 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603072D-01
MO Center= 4.7D-01, 1.3D-02, -7.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262910 13 N s 166 -0.262943 16 N s
136 -0.239327 14 O s 181 0.239357 17 O s
67 -0.192792 7 C px 151 -0.188928 15 O s
196 0.188964 18 O s 117 0.168859 13 N s
162 -0.168880 16 N s 55 0.163451 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561174D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245061 19 N s 151 0.202813 15 O s
196 0.202796 18 O s 226 -0.197902 20 O s
241 -0.197904 21 O s 121 -0.191504 13 N s
166 -0.191475 16 N s 5 0.180277 2 C px
37 -0.169481 4 C pz 19 -0.159498 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285716D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267926 20 O s 241 0.267908 21 O s
211 -0.229247 19 N s 210 -0.187841 19 N pz
238 -0.180944 21 O px 223 0.174538 20 O px
136 0.155378 14 O s 181 0.155379 17 O s
222 0.149058 20 O s 237 0.149051 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211567D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182498 13 N py 164 -0.181308 16 N py
20 0.162160 3 C px 37 -0.160992 4 C pz
84 -0.159050 8 C pz 120 -0.157114 13 N pz
52 -0.148504 6 C px 5 -0.142091 2 C px
149 0.141443 15 O py 165 0.141936 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082848D-01
MO Center= 2.6D-01, -2.4D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.246371 13 N py 164 0.233085 16 N py
163 0.182294 16 N px 134 0.157432 14 O py
209 0.157773 19 N py 179 0.156537 17 O py
150 -0.151806 15 O pz 120 -0.144303 13 N pz
193 0.128424 18 O px 123 0.127073 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023809D-01
MO Center= -1.4D+00, 6.7D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464265 19 N py 213 0.239862 19 N py
239 0.234788 21 O py 224 0.232175 20 O py
21 0.127170 3 C py 243 0.120332 21 O py
228 0.119070 20 O py 163 -0.076876 16 N px
119 -0.063481 13 N py 136 -0.062444 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988374D-01
MO Center= 2.0D-01, 3.4D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238626 13 N px 165 0.197263 16 N pz
82 -0.182365 8 C px 7 -0.173734 2 C pz
54 -0.169197 6 C pz 136 -0.145860 14 O s
181 0.145774 17 O s 163 0.140693 16 N px
35 -0.133700 4 C px 135 -0.130115 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932401D-01
MO Center= 6.3D-03, 7.8D-02, -3.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191764 14 O s 181 -0.191765 17 O s
164 0.189269 16 N py 119 0.177954 13 N py
135 -0.172771 14 O pz 118 0.166074 13 N px
178 0.163708 17 O px 5 0.160813 2 C px
23 -0.161263 3 C s 165 -0.141327 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895363D-01
MO Center= 4.7D-01, -6.8D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268054 13 N py 164 -0.267579 16 N py
151 0.199315 15 O s 196 -0.199359 18 O s
178 -0.176054 17 O px 136 -0.173737 14 O s
181 0.173767 17 O s 195 0.173181 18 O pz
150 -0.154747 15 O pz 135 -0.148720 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793924D-01
MO Center= 2.1D-01, -9.7D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200283 15 O s 196 0.200263 18 O s
120 0.189640 13 N pz 8 -0.163989 2 C s
38 -0.163995 4 C s 35 0.158493 4 C px
7 -0.151311 2 C pz 136 -0.147725 14 O s
181 -0.147738 17 O s 195 -0.148164 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733616D-01
MO Center= -1.0D+00, 3.5D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275214 20 O s 238 -0.274568 21 O px
241 0.275238 21 O s 208 0.260878 19 N px
225 -0.257075 20 O pz 210 0.161372 19 N pz
120 0.154003 13 N pz 222 -0.138936 20 O s
237 0.138950 21 O s 163 0.137063 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643114D-01
MO Center= 3.4D-01, -3.4D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186722 7 C s 99 0.166868 9 C pz
120 0.156585 13 N pz 210 0.150074 19 N pz
7 0.147576 2 C pz 151 0.147605 15 O s
196 0.147607 18 O s 136 -0.136912 14 O s
181 -0.136910 17 O s 66 0.130198 7 C s
Vector 42 Occ=2.000000D+00 E=-4.544014D-01
MO Center= -4.0D-02, 4.9D-02, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191140 13 N pz 84 -0.173662 8 C pz
163 0.169027 16 N px 238 0.165343 21 O px
37 -0.163038 4 C pz 67 0.159173 7 C px
41 -0.148987 4 C pz 208 -0.148733 19 N px
52 -0.147776 6 C px 225 0.146010 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161058D-01
MO Center= 8.9D-01, -8.4D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320637 9 C py 68 0.247151 7 C py
110 -0.181415 10 H s 102 0.159427 9 C py
53 0.144740 6 C py 83 0.143519 8 C py
72 0.126614 7 C py 111 -0.122906 10 H s
6 0.100044 2 C py 36 0.098242 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034269D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255157 4 C px 5 0.246387 2 C px
20 -0.237023 3 C px 97 0.171222 9 C px
1 0.166044 1 H s 48 -0.166042 5 H s
7 0.162664 2 C pz 37 0.147625 4 C pz
9 0.146154 2 C px 22 -0.146637 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878249D-01
MO Center= 6.2D-01, 6.0D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313132 7 C pz 99 -0.286895 9 C pz
84 -0.199646 8 C pz 67 -0.193740 7 C px
7 0.192118 2 C pz 97 0.180809 9 C px
52 0.179214 6 C px 103 -0.157949 9 C pz
35 -0.147975 4 C px 37 0.133772 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759305D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271213 9 C py 21 -0.228916 3 C py
6 -0.210554 2 C py 36 -0.210489 4 C py
110 -0.175707 10 H s 83 -0.150371 8 C py
53 -0.149189 6 C py 102 0.138798 9 C py
25 -0.129825 3 C py 111 -0.128897 10 H s
Vector 47 Occ=2.000000D+00 E=-3.749184D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308207 9 C px 112 -0.197152 11 H s
114 0.197216 12 H s 99 0.190677 9 C pz
113 -0.159366 11 H s 115 0.159434 12 H s
84 0.152179 8 C pz 101 0.149798 9 C px
35 -0.148029 4 C px 67 -0.136570 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067298D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267808 8 C py 53 -0.266193 6 C py
6 0.247328 2 C py 36 -0.244894 4 C py
10 0.168745 2 C py 40 -0.168152 4 C py
87 0.164599 8 C py 57 -0.163382 6 C py
224 0.153788 20 O py 239 -0.153591 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007228D-01
MO Center= 7.3D-01, -7.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279882 15 O py 134 0.272169 14 O py
179 0.269601 17 O py 194 -0.270658 18 O py
153 -0.196889 15 O py 150 0.190237 15 O pz
198 -0.190937 18 O py 193 -0.189099 18 O px
138 0.188037 14 O py 183 0.185941 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970684D-01
MO Center= 7.3D-01, -5.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280233 15 O py 194 0.278215 18 O py
134 0.270550 14 O py 179 -0.264628 17 O py
153 -0.194326 15 O py 198 0.193339 18 O py
135 -0.190759 14 O pz 138 0.189376 14 O py
183 -0.184963 17 O py 178 -0.166402 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951573D-01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449061 20 O py 239 -0.449188 21 O py
228 0.312314 20 O py 243 -0.312434 21 O py
83 -0.097824 8 C py 53 0.097008 6 C py
6 -0.075510 2 C py 87 -0.075805 8 C py
57 0.075331 6 C py 36 0.074726 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920987D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.236568 3 C py 68 -0.209703 7 C py
148 -0.196258 15 O px 193 0.161539 18 O px
25 0.146451 3 C py 240 -0.146747 21 O pz
53 -0.143725 6 C py 72 -0.143663 7 C py
23 -0.137812 3 C s 83 -0.138474 8 C py
Vector 53 Occ=2.000000D+00 E=-2.893173D-01
MO Center= -6.2D-02, 1.1D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257648 14 O px 180 -0.257906 17 O pz
21 0.222898 3 C py 137 0.175218 14 O px
184 -0.174278 17 O pz 68 -0.170316 7 C py
148 0.158404 15 O px 25 0.154498 3 C py
195 -0.154196 18 O pz 240 0.154352 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790594D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328602 21 O pz 225 0.287223 20 O pz
23 0.260412 3 C s 244 0.225767 21 O pz
223 -0.223950 20 O px 133 -0.203094 14 O px
229 0.201526 20 O pz 180 0.192380 17 O pz
22 0.169592 3 C pz 238 -0.157111 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773500D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305305 15 O px 133 0.274550 14 O px
180 0.234710 17 O pz 193 0.228856 18 O px
195 0.226867 18 O pz 152 0.217512 15 O px
137 0.193990 14 O px 82 0.167275 8 C px
199 0.166097 18 O pz 184 0.164160 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638558D-01
MO Center= 6.8D-01, -2.0D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294025 18 O px 148 0.285081 15 O px
180 0.245522 17 O pz 197 -0.201882 18 O px
133 -0.199493 14 O px 150 0.196150 15 O pz
152 0.191994 15 O px 184 0.164179 17 O pz
195 -0.162010 18 O pz 68 -0.141844 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635578D-01
MO Center= -1.7D+00, 6.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469766 21 O pz 223 0.450553 20 O px
244 0.315954 21 O pz 227 0.308137 20 O px
225 -0.149880 20 O pz 8 -0.127865 2 C s
38 0.127350 4 C s 88 0.120588 8 C pz
41 -0.103807 4 C pz 9 -0.095636 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582690D-01
MO Center= 5.5D-01, 2.3D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301090 17 O pz 133 0.271912 14 O px
193 -0.257812 18 O px 148 -0.214176 15 O px
184 0.203652 17 O pz 150 -0.189820 15 O pz
137 0.182495 14 O px 197 -0.174201 18 O px
134 -0.173203 14 O py 179 0.157814 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509106D-01
MO Center= -5.1D-01, 2.2D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304088 7 C py 209 0.304036 19 N py
72 0.281676 7 C py 224 -0.266030 20 O py
239 -0.266177 21 O py 228 -0.221621 20 O py
243 -0.221712 21 O py 213 0.213339 19 N py
25 0.182363 3 C py 10 -0.161981 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483141D-01
MO Center= 3.2D-01, -3.7D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251345 4 C py 6 0.249206 2 C py
10 0.250253 2 C py 36 -0.249266 4 C py
119 -0.232745 13 N py 164 0.227668 16 N py
149 0.201831 15 O py 194 -0.200014 18 O py
134 0.190465 14 O py 179 -0.185276 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358596D-01
MO Center= -5.5D-02, -1.4D-02, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274059 19 N py 119 0.255009 13 N py
164 0.250256 16 N py 224 -0.214765 20 O py
239 -0.214472 21 O py 123 0.209858 13 N py
168 0.207877 16 N py 213 0.204440 19 N py
149 -0.195964 15 O py 70 -0.194838 7 C s
Vector 62 Occ=0.000000D+00 E=-7.380380D-02
MO Center= 2.2D-01, 8.1D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352314 6 C py 87 -0.350877 8 C py
53 0.323491 6 C py 83 -0.323453 8 C py
10 0.296184 2 C py 40 -0.293669 4 C py
6 0.237042 2 C py 36 -0.236098 4 C py
119 0.232391 13 N py 164 -0.226450 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526233D-02
MO Center= -3.6D-01, 1.8D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371514 3 C py 209 -0.355225 19 N py
21 0.342833 3 C py 72 0.335700 7 C py
68 0.304000 7 C py 213 -0.285652 19 N py
57 -0.218564 6 C py 87 -0.216081 8 C py
53 -0.207437 6 C py 83 -0.205384 8 C py
Vector 64 Occ=0.000000D+00 E= 9.179392D-03
MO Center= -8.3D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773477 13 N s 166 0.773491 16 N s
211 0.674065 19 N s 55 -0.589468 6 C s
85 -0.589433 8 C s 2 0.525346 1 H s
49 0.525365 5 H s 100 0.485129 9 C s
23 -0.425118 3 C s 86 -0.333513 8 C px
Vector 65 Occ=0.000000D+00 E= 4.927363D-02
MO Center= -2.8D-02, -5.7D-02, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.497877 10 H s 25 -0.488240 3 C py
10 0.448561 2 C py 40 0.445474 4 C py
87 -0.374231 8 C py 57 -0.368564 6 C py
21 -0.347993 3 C py 102 0.296852 9 C py
6 0.294858 2 C py 36 0.294491 4 C py
Vector 66 Occ=0.000000D+00 E= 6.342865D-02
MO Center= 2.4D-01, 6.6D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.814403 13 N s 166 -0.813947 16 N s
2 0.727607 1 H s 49 -0.728433 5 H s
113 -0.552098 11 H s 115 0.551205 12 H s
9 -0.379197 2 C px 39 -0.380374 4 C px
101 -0.370904 9 C px 86 -0.338485 8 C px
Vector 67 Occ=0.000000D+00 E= 6.474311D-02
MO Center= -1.8D-02, 7.7D-02, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.142976 9 C s 211 -0.898766 19 N s
58 0.547250 6 C pz 2 -0.539548 1 H s
49 -0.538453 5 H s 11 0.486866 2 C pz
113 -0.482171 11 H s 115 -0.483190 12 H s
86 -0.475127 8 C px 39 -0.406739 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473807D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.865200 9 C s 111 -1.247146 10 H s
113 -0.815657 11 H s 115 -0.816011 12 H s
121 -0.586905 13 N s 166 -0.587237 16 N s
70 -0.488104 7 C s 103 -0.464232 9 C pz
211 0.381287 19 N s 101 0.274188 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066160D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196811 11 H s 115 -1.196399 12 H s
101 0.894254 9 C px 55 0.776657 6 C s
85 -0.776680 8 C s 103 0.553234 9 C pz
121 0.542915 13 N s 166 -0.542555 16 N s
11 -0.317617 2 C pz 97 0.287492 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162817D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302167 1 H s 49 1.302256 5 H s
39 1.068308 4 C px 26 1.040945 3 C pz
211 -0.991825 19 N s 11 -0.900437 2 C pz
73 0.761651 7 C pz 86 0.700763 8 C px
24 -0.642874 3 C px 100 0.624095 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288414D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308257 10 H s 102 1.172054 9 C py
113 -0.886738 11 H s 115 -0.887025 12 H s
70 0.743491 7 C s 98 0.414282 9 C py
72 -0.374658 7 C py 23 0.355021 3 C s
8 -0.281282 2 C s 38 -0.281255 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351614D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206678 1 H s 49 -1.206584 5 H s
8 -1.103064 2 C s 38 1.103186 4 C s
55 -0.771114 6 C s 85 0.771245 8 C s
121 -0.769787 13 N s 166 0.769810 16 N s
39 -0.580834 4 C px 9 -0.433127 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518301D-01
MO Center= 5.6D-01, 4.9D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.886193 7 C s 23 1.495859 3 C s
103 -0.957163 9 C pz 100 -0.872577 9 C s
55 -0.782031 6 C s 85 -0.781907 8 C s
41 -0.612054 4 C pz 111 -0.596165 10 H s
101 0.574901 9 C px 9 0.559553 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804285D-01
MO Center= 3.2D-01, 1.6D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837734 13 N s 166 -0.838045 16 N s
122 0.720328 13 N px 136 -0.682996 14 O s
181 0.683093 17 O s 24 0.658829 3 C px
8 -0.538900 2 C s 38 0.538704 4 C s
169 0.538617 16 N pz 167 0.521981 16 N px
Vector 75 Occ=0.000000D+00 E= 1.836106D-01
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.165018 19 N s 214 0.983118 19 N pz
70 0.909055 7 C s 226 -0.850107 20 O s
241 -0.850189 21 O s 26 0.775405 3 C pz
242 -0.612996 21 O px 212 -0.607096 19 N px
227 0.532576 20 O px 9 -0.500265 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928111D-01
MO Center= 8.0D-01, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.108520 9 C s 122 0.733730 13 N px
8 0.727799 2 C s 38 0.728271 4 C s
121 0.707521 13 N s 166 0.706897 16 N s
58 -0.655126 6 C pz 169 -0.654363 16 N pz
151 -0.617044 15 O s 196 -0.616922 18 O s
Vector 77 Occ=0.000000D+00 E= 2.025858D-01
MO Center= -1.8D-01, 8.8D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153335 2 C pz 58 -1.119523 6 C pz
55 -1.101478 6 C s 85 1.101306 8 C s
86 -1.069687 8 C px 39 0.937753 4 C px
41 -0.698973 4 C pz 8 -0.693931 2 C s
38 0.693520 4 C s 2 -0.678317 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107140D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.846681 7 C pz 100 1.697833 9 C s
23 1.599558 3 C s 103 1.261604 9 C pz
71 -1.140241 7 C px 55 -1.009411 6 C s
85 -1.009879 8 C s 86 0.949524 8 C px
58 -0.911393 6 C pz 9 0.900994 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400387D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170037 6 C s 85 -2.169350 8 C s
71 1.228768 7 C px 41 0.850285 4 C pz
24 0.798459 3 C px 73 0.760300 7 C pz
9 0.650683 2 C px 101 -0.636870 9 C px
11 -0.598652 2 C pz 113 -0.558218 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518741D-01
MO Center= -1.9D-03, 4.8D-03, 4.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.893590 3 C s 55 -1.068415 6 C s
85 -1.069612 8 C s 41 -0.993707 4 C pz
9 0.843571 2 C px 70 -0.744760 7 C s
88 -0.698392 8 C pz 56 0.681719 6 C px
167 0.610027 16 N px 136 0.592698 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634956D-01
MO Center= -6.7D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832367 13 N pz 212 -0.813335 19 N px
167 0.705987 16 N px 136 -0.680713 14 O s
181 0.681091 17 O s 151 0.641970 15 O s
196 -0.642186 18 O s 226 0.636280 20 O s
241 -0.636386 21 O s 168 -0.573839 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553991D-01
MO Center= 3.2D-01, 5.9D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.572441 2 C s 38 3.554340 4 C s
23 -2.958339 3 C s 55 -2.869617 6 C s
85 -2.873822 8 C s 39 2.679644 4 C px
86 2.646748 8 C px 73 2.614807 7 C pz
58 -2.571132 6 C pz 26 2.464789 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556688D-01
MO Center= -1.6D-01, 8.3D-02, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403512 4 C pz 9 3.118892 2 C px
24 3.100901 3 C px 88 -2.930954 8 C pz
71 -2.821073 7 C px 56 -2.708663 6 C px
26 1.964521 3 C pz 73 -1.697995 7 C pz
11 -1.368023 2 C pz 58 1.099107 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.666122D-01
MO Center= 3.2D-01, -3.9D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.445471 7 C s 56 -2.215398 6 C px
73 1.937799 7 C pz 88 1.819328 8 C pz
23 -1.505221 3 C s 86 1.345767 8 C px
71 -1.203318 7 C px 169 -0.935302 16 N pz
9 -0.915723 2 C px 124 -0.891494 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718214D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.493316 2 C s 38 -2.492852 4 C s
88 -1.431464 8 C pz 24 -1.345527 3 C px
58 1.351889 6 C pz 71 -1.332311 7 C px
212 1.053407 19 N px 56 -0.920040 6 C px
26 -0.832086 3 C pz 39 -0.832116 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150067D-01
MO Center= 9.4D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411215 7 C py 6 0.408874 2 C py
36 0.408758 4 C py 53 0.392400 6 C py
83 0.392914 8 C py 21 0.359599 3 C py
70 0.344699 7 C s 40 -0.306184 4 C py
87 -0.306028 8 C py 10 -0.301031 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258870D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029073 7 C s 73 0.566650 7 C pz
55 0.531534 6 C s 85 0.531596 8 C s
122 0.523067 13 N px 23 0.500284 3 C s
86 0.502092 8 C px 169 -0.495189 16 N pz
51 -0.490146 6 C s 81 -0.490155 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331809D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289580 8 C px 55 1.226264 6 C s
58 -1.232127 6 C pz 85 -1.227343 8 C s
122 -1.065907 13 N px 169 -0.902587 16 N pz
167 -0.582467 16 N px 101 -0.440970 9 C px
56 -0.428896 6 C px 71 0.408457 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365076D-01
MO Center= -8.0D-01, -8.6D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784758 3 C pz 214 1.256340 19 N pz
24 -1.104327 3 C px 23 0.894839 3 C s
8 0.856533 2 C s 38 0.855920 4 C s
212 -0.776587 19 N px 55 -0.673060 6 C s
85 -0.671361 8 C s 39 0.624152 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602053D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849348 9 C py 98 -0.419542 9 C py
21 0.388080 3 C py 68 -0.348909 7 C py
10 -0.317413 2 C py 110 0.311654 10 H s
36 0.304525 4 C py 40 -0.305079 4 C py
6 0.301650 2 C py 25 -0.289886 3 C py
Vector 91 Occ=0.000000D+00 E= 4.739005D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106336 2 C s 38 1.106340 4 C s
11 -0.988291 2 C pz 55 -0.962285 6 C s
85 -0.962134 8 C s 39 0.841036 4 C px
70 0.817400 7 C s 86 0.812036 8 C px
26 0.764071 3 C pz 58 -0.694603 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856041D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589471 2 C py 40 -0.589654 4 C py
6 -0.530633 2 C py 36 0.528195 4 C py
53 0.377668 6 C py 83 -0.375325 8 C py
168 -0.351172 16 N py 123 0.337777 13 N py
88 -0.324106 8 C pz 58 0.300371 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.066349D-01
MO Center= 1.7D-01, -1.2D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.502652 6 C px 88 1.319332 8 C pz
9 -1.010326 2 C px 41 -0.942972 4 C pz
71 0.915655 7 C px 101 -0.829322 9 C px
24 -0.752188 3 C px 86 0.745597 8 C px
8 0.671819 2 C s 38 -0.671678 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312017D-01
MO Center= -7.4D-02, -5.6D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006528 3 C s 55 0.766372 6 C s
85 0.766718 8 C s 70 -0.716586 7 C s
8 -0.536677 2 C s 38 -0.537056 4 C s
82 -0.499281 8 C px 54 0.455716 6 C pz
22 -0.443545 3 C pz 102 -0.360880 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358657D-01
MO Center= -3.5D-01, 1.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.472313 7 C px 88 1.178451 8 C pz
56 1.094976 6 C px 24 -0.914178 3 C px
73 0.910964 7 C pz 101 -0.748920 9 C px
9 -0.592164 2 C px 41 -0.577115 4 C pz
26 -0.565590 3 C pz 37 -0.461204 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.385522D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721016 9 C py 25 0.537170 3 C py
57 -0.484742 6 C py 87 -0.480513 8 C py
21 -0.477492 3 C py 23 0.417813 3 C s
213 0.410881 19 N py 209 -0.393726 19 N py
83 0.356561 8 C py 70 -0.352101 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564531D-01
MO Center= 7.3D-02, -8.4D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676498 2 C py 40 -0.665006 4 C py
55 -0.641274 6 C s 85 0.641202 8 C s
87 -0.633946 8 C py 57 0.621232 6 C py
71 -0.415777 7 C px 36 0.401866 4 C py
53 -0.395340 6 C py 6 -0.391440 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717570D-01
MO Center= 2.0D-01, 5.3D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926597 3 C py 168 -0.917188 16 N py
123 -0.882502 13 N py 10 -0.728801 2 C py
40 -0.718717 4 C py 124 -0.666898 13 N pz
70 0.628668 7 C s 72 0.600772 7 C py
167 0.578689 16 N px 151 -0.546993 15 O s
Vector 99 Occ=0.000000D+00 E= 6.063881D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606020 7 C px 56 1.672995 6 C px
101 -1.679565 9 C px 73 1.610848 7 C pz
88 1.568725 8 C pz 55 1.191595 6 C s
85 -1.196587 8 C s 103 -1.037203 9 C pz
9 -0.905833 2 C px 24 -0.895894 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084549D-01
MO Center= 1.5D-01, 4.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.611555 3 C s 41 -1.235297 4 C pz
70 -1.225182 7 C s 9 1.151531 2 C px
56 1.066264 6 C px 169 0.935926 16 N pz
122 -0.928301 13 N px 88 -0.897995 8 C pz
214 0.700448 19 N pz 55 -0.693179 6 C s
Vector 101 Occ=0.000000D+00 E= 6.276255D-01
MO Center= 5.1D-01, 6.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001097 13 N px 24 0.938309 3 C px
71 0.852472 7 C px 58 -0.826633 6 C pz
167 -0.818321 16 N px 9 0.766812 2 C px
86 -0.732805 8 C px 169 -0.697132 16 N pz
41 0.654472 4 C pz 55 0.630338 6 C s
Vector 102 Occ=0.000000D+00 E= 6.302601D-01
MO Center= -9.5D-02, 9.6D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341366 7 C s 88 0.976492 8 C pz
56 -0.947838 6 C px 102 0.810973 9 C py
55 0.749566 6 C s 85 0.749103 8 C s
168 -0.729822 16 N py 8 -0.710530 2 C s
38 -0.710076 4 C s 123 -0.712129 13 N py
Vector 103 Occ=0.000000D+00 E= 6.335846D-01
MO Center= -5.9D-01, -4.7D-02, 9.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.820853 19 N pz 211 0.792638 19 N s
103 -0.688507 9 C pz 73 -0.622957 7 C pz
11 -0.618364 2 C pz 39 0.574809 4 C px
70 0.512647 7 C s 212 -0.513691 19 N px
26 0.435486 3 C pz 88 -0.435411 8 C pz
Vector 104 Occ=0.000000D+00 E= 6.529370D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579103 7 C pz 103 1.245191 9 C pz
71 -0.982610 7 C px 101 -0.772439 9 C px
56 -0.762508 6 C px 88 0.756179 8 C pz
55 -0.702929 6 C s 85 -0.702483 8 C s
211 0.538336 19 N s 66 0.524254 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862783D-01
MO Center= -3.8D-01, -5.2D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.804875 2 C s 24 -1.795843 3 C px
38 -1.803921 4 C s 212 1.666461 19 N px
39 -1.335750 4 C px 58 1.327073 6 C pz
124 1.268862 13 N pz 26 -1.110545 3 C pz
88 -1.096689 8 C pz 167 1.060882 16 N px
Vector 106 Occ=0.000000D+00 E= 6.914659D-01
MO Center= -2.1D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.706605 7 C s 88 2.514789 8 C pz
56 -2.432122 6 C px 124 -1.652764 13 N pz
8 -1.603769 2 C s 38 -1.603744 4 C s
211 1.414308 19 N s 167 1.336655 16 N px
11 1.300207 2 C pz 41 1.245559 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997834D-01
MO Center= -4.5D-01, 5.3D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.081857 3 C px 212 -1.666331 19 N px
26 1.288825 3 C pz 9 1.114598 2 C px
214 -1.030877 19 N pz 41 0.959034 4 C pz
8 -0.942089 2 C s 38 0.943551 4 C s
168 -0.937036 16 N py 123 0.922076 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045778D-01
MO Center= -2.2D-01, -5.5D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.382231 3 C py 72 -1.294504 7 C py
23 -1.167038 3 C s 40 -0.903626 4 C py
57 0.905325 6 C py 10 -0.876243 2 C py
87 0.864061 8 C py 70 0.723383 7 C s
41 0.717634 4 C pz 102 0.695186 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141080D-01
MO Center= -4.1D-02, -1.1D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.885833 7 C py 87 0.862842 8 C py
57 0.839721 6 C py 102 0.773477 9 C py
213 0.720722 19 N py 55 0.644682 6 C s
85 0.644642 8 C s 111 0.614367 10 H s
25 -0.596717 3 C py 11 0.545217 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.182940D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.669434 8 C pz 24 1.571291 3 C px
56 -1.485396 6 C px 41 1.153542 4 C pz
11 -1.012517 2 C pz 26 0.983643 3 C pz
124 0.971886 13 N pz 85 -0.912398 8 C s
55 0.894796 6 C s 58 0.805287 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191429D-01
MO Center= -7.3D-01, 4.6D-02, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.618485 3 C s 39 -2.724831 4 C px
11 2.099237 2 C pz 86 -1.999658 8 C px
70 -1.878866 7 C s 9 1.863265 2 C px
73 -1.847972 7 C pz 55 1.652761 6 C s
85 1.642217 8 C s 58 1.576124 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336196D-01
MO Center= 4.8D-01, -7.4D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.208272 6 C s 85 -2.209119 8 C s
71 1.767781 7 C px 8 -1.575876 2 C s
38 1.576247 4 C s 88 1.394925 8 C pz
24 1.129210 3 C px 124 -1.100926 13 N pz
73 1.094511 7 C pz 56 1.047105 6 C px
Vector 113 Occ=0.000000D+00 E= 7.576627D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.530914 6 C s 85 1.528526 8 C s
11 1.253741 2 C pz 39 -1.094905 4 C px
26 -1.069372 3 C pz 211 0.915607 19 N s
70 -0.884705 7 C s 102 -0.830864 9 C py
124 0.816041 13 N pz 111 -0.773780 10 H s
Vector 114 Occ=0.000000D+00 E= 7.599959D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719888 2 C px 55 1.703578 6 C s
85 -1.705188 8 C s 212 1.306290 19 N px
41 1.286753 4 C pz 121 1.272940 13 N s
166 -1.272336 16 N s 39 1.256005 4 C px
2 -1.153911 1 H s 49 1.154650 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863623D-01
MO Center= 6.8D-02, 1.4D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.237423 2 C pz 55 2.199503 6 C s
85 2.199699 8 C s 39 -2.150532 4 C px
26 -1.788982 3 C pz 211 1.422869 19 N s
2 -1.258183 1 H s 49 -1.258265 5 H s
86 -1.227453 8 C px 58 1.189922 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991919D-01
MO Center= 6.1D-01, -4.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.792674 3 C px 55 0.685191 6 C s
85 -0.683971 8 C s 121 -0.663095 13 N s
166 0.664282 16 N s 11 -0.579894 2 C pz
183 0.553032 17 O py 153 0.548218 15 O py
198 -0.546537 18 O py 138 -0.520798 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115638D-01
MO Center= 3.3D-01, -9.5D-02, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.763200 3 C s 39 -1.661113 4 C px
86 -1.638029 8 C px 73 -1.571164 7 C pz
11 1.314307 2 C pz 58 1.269513 6 C pz
56 1.201542 6 C px 70 -1.176425 7 C s
26 -1.157166 3 C pz 9 1.065275 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236925D-01
MO Center= 7.3D-02, 3.0D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.919023 3 C s 70 -1.846967 7 C s
56 1.249256 6 C px 88 -1.225866 8 C pz
9 1.029077 2 C px 41 -0.949691 4 C pz
111 0.879721 10 H s 73 -0.701567 7 C pz
211 0.608964 19 N s 242 -0.559591 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436589D-01
MO Center= 5.9D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.142421 3 C px 55 1.921014 6 C s
85 -1.921153 8 C s 41 1.747619 4 C pz
9 1.651022 2 C px 26 1.325546 3 C pz
8 -1.302473 2 C s 38 1.302079 4 C s
124 -1.014600 13 N pz 167 -0.943321 16 N px
Vector 120 Occ=0.000000D+00 E= 8.574050D-01
MO Center= 1.9D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.652151 7 C s 100 -1.554468 9 C s
23 -1.213441 3 C s 88 0.927801 8 C pz
8 -0.850734 2 C s 38 -0.850435 4 C s
58 0.820312 6 C pz 41 0.636920 4 C pz
56 -0.640001 6 C px 66 -0.622223 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641693D-01
MO Center= -1.3D+00, 6.6D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709539 20 O py 243 -0.708480 21 O py
224 -0.580546 20 O py 239 0.579916 21 O py
55 0.330807 6 C s 85 -0.331464 8 C s
123 0.331900 13 N py 88 -0.325557 8 C pz
168 -0.325762 16 N py 56 -0.295483 6 C px
Vector 122 Occ=0.000000D+00 E= 8.774857D-01
MO Center= 2.9D-01, 6.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.349780 2 C s 38 -1.341775 4 C s
56 -0.839887 6 C px 88 -0.781472 8 C pz
71 -0.644555 7 C px 4 -0.636392 2 C s
34 0.638628 4 C s 121 -0.531140 13 N s
166 0.531261 16 N s 113 0.515924 11 H s
Vector 123 Occ=0.000000D+00 E= 8.785027D-01
MO Center= 5.2D-01, -1.4D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.191893 7 C s 100 -1.101599 9 C s
124 -1.091969 13 N pz 23 1.068877 3 C s
136 0.914318 14 O s 168 -0.916689 16 N py
181 0.910088 17 O s 167 0.903711 16 N px
123 -0.873396 13 N py 88 0.848483 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.914698D-01
MO Center= 2.1D-01, -1.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.215284 8 C pz 56 1.770790 6 C px
71 1.692616 7 C px 58 -1.354834 6 C pz
8 -1.207143 2 C s 38 1.206538 4 C s
11 1.092855 2 C pz 73 1.046466 7 C pz
124 -0.990323 13 N pz 168 0.987236 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920180D-01
MO Center= 8.0D-01, -6.6D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221575 3 C s 100 1.132728 9 C s
9 0.927986 2 C px 70 0.865398 7 C s
41 -0.834679 4 C pz 113 -0.811090 11 H s
115 -0.815106 12 H s 136 0.628950 14 O s
181 0.620386 17 O s 103 -0.611611 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118969D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.641622 19 N s 23 1.366025 3 C s
85 -0.932033 8 C s 41 -0.922940 4 C pz
55 -0.920723 6 C s 241 -0.823904 21 O s
226 -0.819545 20 O s 9 0.751988 2 C px
73 0.688991 7 C pz 227 0.599223 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125839D-01
MO Center= -1.4D-01, 1.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.022206 7 C px 88 2.738018 8 C pz
56 2.133549 6 C px 58 -1.860426 6 C pz
73 1.865161 7 C pz 11 1.595071 2 C pz
41 -1.571014 4 C pz 24 -1.161633 3 C px
55 1.138015 6 C s 85 -1.128943 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220210D-01
MO Center= -1.6D+00, -4.2D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.152541 19 N py 243 -0.938051 21 O py
228 -0.921886 20 O py 55 0.717041 6 C s
85 0.716677 8 C s 11 0.613923 2 C pz
239 0.534070 21 O py 224 0.528914 20 O py
25 -0.494470 3 C py 39 -0.485149 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599529D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.382731 9 C s 11 -0.999470 2 C pz
39 0.932621 4 C px 214 0.795138 19 N pz
124 0.748048 13 N pz 55 -0.719616 6 C s
85 -0.719202 8 C s 121 -0.693614 13 N s
151 0.696842 15 O s 166 -0.693145 16 N s
Vector 130 Occ=0.000000D+00 E= 9.817077D-01
MO Center= -4.8D-01, 1.7D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.917255 7 C s 86 1.629638 8 C px
39 1.595195 4 C px 26 1.451205 3 C pz
73 1.430796 7 C pz 11 -1.315966 2 C pz
58 -1.259835 6 C pz 100 -1.232013 9 C s
55 -1.219526 6 C s 85 -1.221338 8 C s
Vector 131 Occ=0.000000D+00 E= 9.909872D-01
MO Center= 3.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.107674 9 C s 122 0.973723 13 N px
169 -0.789162 16 N pz 226 0.783031 20 O s
241 0.783647 21 O s 11 0.774422 2 C pz
96 -0.766147 9 C s 214 -0.755193 19 N pz
39 -0.692623 4 C px 113 -0.653640 11 H s
Vector 132 Occ=0.000000D+00 E= 9.937836D-01
MO Center= 4.7D-01, -1.3D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.774552 6 C s 85 -2.771513 8 C s
71 2.011145 7 C px 73 1.242431 7 C pz
88 0.827023 8 C pz 58 -0.719401 6 C pz
51 -0.594729 6 C s 81 0.595610 8 C s
56 0.563059 6 C px 9 0.539526 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002668D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508430 2 C pz 8 1.485961 2 C s
38 -1.485376 4 C s 55 -1.362221 6 C s
85 1.362073 8 C s 39 1.223763 4 C px
2 -1.183272 1 H s 49 1.183068 5 H s
24 -1.153669 3 C px 41 -0.927657 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022526D+00
MO Center= 4.3D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.463572 8 C pz 56 2.043341 6 C px
71 1.612400 7 C px 58 -1.407172 6 C pz
121 1.398803 13 N s 166 -1.397166 16 N s
8 -1.167254 2 C s 38 1.170755 4 C s
151 -1.060017 15 O s 196 1.059852 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027016D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.463309 3 C s 39 -1.098013 4 C px
58 1.085568 6 C pz 9 0.986316 2 C px
100 -0.980184 9 C s 86 -0.941789 8 C px
8 -0.800949 2 C s 38 -0.796964 4 C s
70 0.785602 7 C s 11 0.731815 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038312D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.622497 9 C s 73 2.263814 7 C pz
56 -1.807898 6 C px 23 -1.783543 3 C s
71 -1.435661 7 C px 86 1.403083 8 C px
88 1.347354 8 C pz 70 1.234066 7 C s
169 -0.928604 16 N pz 102 0.831853 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046020D+00
MO Center= 7.9D-02, 6.1D-02, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.532590 8 C pz 71 2.511860 7 C px
56 2.110338 6 C px 8 -1.906246 2 C s
38 1.906028 4 C s 73 1.558374 7 C pz
58 -1.417488 6 C pz 169 1.074205 16 N pz
122 1.013952 13 N px 41 -0.849543 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065205D+00
MO Center= 4.0D-01, -1.9D-01, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.443789 2 C s 38 -1.449071 4 C s
121 1.359217 13 N s 166 -1.356467 16 N s
167 1.092183 16 N px 55 1.015040 6 C s
85 -1.014370 8 C s 136 -1.003010 14 O s
181 1.002935 17 O s 71 0.959962 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086777D+00
MO Center= 5.1D-01, -8.9D-02, -8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.219109 7 C s 8 -3.324311 2 C s
38 -3.325081 4 C s 88 2.914451 8 C pz
56 -2.373922 6 C px 58 1.775548 6 C pz
23 1.646660 3 C s 73 -1.242148 7 C pz
100 -1.239956 9 C s 121 1.194320 13 N s
Vector 140 Occ=0.000000D+00 E= 1.089587D+00
MO Center= -7.8D-02, -6.4D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116991 13 N s 166 -1.115282 16 N s
86 -0.873013 8 C px 58 -0.860008 6 C pz
8 -0.717782 2 C s 38 0.708955 4 C s
151 -0.671911 15 O s 196 0.668408 18 O s
41 0.648080 4 C pz 136 -0.605325 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102073D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.272463 8 C px 121 -2.210655 13 N s
166 -2.210884 16 N s 122 1.890034 13 N px
58 -1.725681 6 C pz 56 -1.622994 6 C px
169 -1.616207 16 N pz 214 1.423727 19 N pz
55 1.258273 6 C s 85 1.258457 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159592D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.345754 8 C pz 56 5.083647 6 C px
41 -4.829265 4 C pz 24 -4.347060 3 C px
9 -4.102113 2 C px 71 3.737887 7 C px
26 -2.688707 3 C pz 11 2.590681 2 C pz
73 2.313217 7 C pz 58 -1.782881 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163814D+00
MO Center= -2.7D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.770013 3 C s 55 -2.110373 6 C s
85 -2.112294 8 C s 121 1.694125 13 N s
166 1.693033 16 N s 214 1.677651 19 N pz
9 1.518503 2 C px 41 -1.346908 4 C pz
73 1.350052 7 C pz 211 -1.343980 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181521D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.989755 7 C px 88 2.853124 8 C pz
55 2.820613 6 C s 85 -2.821666 8 C s
58 -2.707742 6 C pz 121 2.610021 13 N s
166 -2.608938 16 N s 73 1.849543 7 C pz
56 1.838722 6 C px 9 -1.731647 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184259D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.288230 3 C s 55 -0.923923 6 C s
85 -0.921153 8 C s 70 0.806521 7 C s
211 -0.766127 19 N s 219 -0.737428 19 N dyz
73 0.693393 7 C pz 214 0.663028 19 N pz
31 0.630777 3 C dyz 9 0.619828 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217552D+00
MO Center= 1.9D-01, 6.1D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.365835 13 N s 166 -2.365724 16 N s
23 2.205895 3 C s 70 1.899861 7 C s
136 1.880195 14 O s 181 1.880424 17 O s
8 -1.851703 2 C s 38 -1.853799 4 C s
73 1.670930 7 C pz 151 1.547979 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248099D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.734246 3 C px 8 4.346593 2 C s
38 -4.347118 4 C s 26 -2.928456 3 C pz
41 -1.805834 4 C pz 9 -1.784175 2 C px
212 1.578159 19 N px 55 1.021733 6 C s
85 -1.022487 8 C s 214 0.976935 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276468D+00
MO Center= -3.1D-02, 6.0D-03, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.463135 6 C s 85 2.464122 8 C s
39 2.269389 4 C px 56 -2.028202 6 C px
86 -1.994738 8 C px 121 1.977162 13 N s
166 -1.976782 16 N s 11 1.828462 2 C pz
9 1.444001 2 C px 8 -1.334243 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287610D+00
MO Center= -1.1D+00, 6.2D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.190216 8 C px 8 1.102625 2 C s
38 -1.102952 4 C s 121 -0.973699 13 N s
166 0.972830 16 N s 58 0.926328 6 C pz
39 -0.879874 4 C px 56 0.823845 6 C px
55 0.763959 6 C s 85 -0.764818 8 C s
Vector 150 Occ=0.000000D+00 E= 1.297952D+00
MO Center= 1.3D-01, 7.8D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.146911 9 C s 211 -2.585202 19 N s
23 2.255261 3 C s 26 1.989136 3 C pz
73 1.968472 7 C pz 151 1.257093 15 O s
196 1.257642 18 O s 24 -1.225387 3 C px
71 -1.221780 7 C px 214 1.220055 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320381D+00
MO Center= 2.9D-01, 2.6D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.513952 19 N s 26 -1.899111 3 C pz
39 -1.225700 4 C px 24 1.171333 3 C px
11 1.028790 2 C pz 9 0.691592 2 C px
88 -0.658153 8 C pz 56 0.625237 6 C px
226 -0.622487 20 O s 241 -0.622610 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332456D+00
MO Center= 2.5D-01, 7.2D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.981264 2 C s 38 -2.981144 4 C s
24 -1.805216 3 C px 56 -1.523670 6 C px
88 -1.416323 8 C pz 121 1.291699 13 N s
55 1.284361 6 C s 85 -1.285026 8 C s
166 -1.290782 16 N s 26 -1.117281 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335874D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559422 7 C s 55 -1.584577 6 C s
85 -1.582637 8 C s 121 1.525784 13 N s
166 1.525470 16 N s 136 -1.448073 14 O s
181 -1.448145 17 O s 88 1.160496 8 C pz
100 0.999842 9 C s 58 0.909048 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341657D+00
MO Center= -6.6D-01, 6.2D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.008390 2 C s 38 -1.008646 4 C s
58 0.751793 6 C pz 86 0.629386 8 C px
43 0.585956 4 C dxy 28 -0.572346 3 C dxy
13 0.556588 2 C dxy 24 -0.446411 3 C px
88 -0.409991 8 C pz 216 0.410309 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.382351D+00
MO Center= -1.7D-01, 6.2D-02, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.341789 7 C s 26 -4.100214 3 C pz
211 3.665139 19 N s 56 -2.999505 6 C px
24 2.537063 3 C px 73 2.529510 7 C pz
88 2.297869 8 C pz 8 -2.156409 2 C s
38 -2.153808 4 C s 86 2.146879 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393911D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.844672 2 C s 38 -3.845565 4 C s
24 -3.039271 3 C px 136 1.937131 14 O s
181 -1.937982 17 O s 9 -1.875318 2 C px
26 -1.881616 3 C pz 121 -1.847795 13 N s
166 1.847140 16 N s 58 1.618851 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433215D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.771962 8 C px 58 3.258804 6 C pz
151 -2.455686 15 O s 196 2.456036 18 O s
8 2.244487 2 C s 38 -2.244420 4 C s
122 2.036133 13 N px 56 1.937390 6 C px
169 1.868707 16 N pz 39 -1.829126 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456728D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255187 3 C s 211 -3.226371 19 N s
226 2.840428 20 O s 241 2.840217 21 O s
100 -2.545550 9 C s 9 1.782287 2 C px
41 -1.691988 4 C pz 73 -1.630737 7 C pz
8 -1.559057 2 C s 38 -1.558633 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493500D+00
MO Center= 2.9D-01, 4.7D-04, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323401 8 C pz 124 -2.915516 13 N pz
136 2.821820 14 O s 181 -2.823509 17 O s
58 -2.597159 6 C pz 8 -2.530686 2 C s
38 2.531045 4 C s 167 -2.518533 16 N px
56 2.406414 6 C px 151 -2.368390 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503404D+00
MO Center= 5.8D-01, 7.0D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.236563 9 C s 73 3.101530 7 C pz
70 -2.891823 7 C s 136 -2.736062 14 O s
181 -2.733891 17 O s 58 -2.516238 6 C pz
71 -1.927910 7 C px 86 1.936782 8 C px
167 -1.831184 16 N px 88 -1.744298 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541095D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.831304 7 C s 56 -3.472212 6 C px
88 2.957302 8 C pz 73 2.373011 7 C pz
151 -2.328683 15 O s 196 -2.328834 18 O s
55 -2.142151 6 C s 85 -2.141575 8 C s
124 -2.019860 13 N pz 86 1.832300 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565152D+00
MO Center= -1.5D-01, -7.1D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.677232 3 C s 100 1.903741 9 C s
211 -1.869799 19 N s 8 -1.524907 2 C s
38 -1.525356 4 C s 226 1.261854 20 O s
241 1.262247 21 O s 70 -1.186128 7 C s
73 1.094952 7 C pz 26 -0.869523 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595934D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.992521 3 C px 212 -5.164373 19 N px
8 -5.028411 2 C s 38 5.024584 4 C s
226 4.698643 20 O s 241 -4.698098 21 O s
26 3.706480 3 C pz 214 -3.194858 19 N pz
9 2.278198 2 C px 41 2.174834 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603520D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.849741 4 C s 8 0.832512 2 C s
249 -0.804701 21 O dyz 231 0.691565 20 O dxy
25 -0.654838 3 C py 88 -0.580364 8 C pz
23 -0.547293 3 C s 136 -0.530764 14 O s
181 -0.532818 17 O s 31 -0.487751 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616986D+00
MO Center= 7.9D-02, 4.6D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.762518 2 C s 38 4.762162 4 C s
55 -4.226185 6 C s 85 -4.225808 8 C s
23 -3.743542 3 C s 58 -2.963101 6 C pz
11 -2.711078 2 C pz 39 2.701772 4 C px
86 2.412105 8 C px 26 2.003641 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619592D+00
MO Center= 6.8D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.053061 3 C px 38 0.921686 4 C s
8 -0.912685 2 C s 26 0.654165 3 C pz
212 -0.516926 19 N px 71 0.478773 7 C px
44 -0.363226 4 C dxz 156 -0.348951 15 O dxy
9 0.342299 2 C px 41 0.323238 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625910D+00
MO Center= 9.0D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.726637 19 N s 55 1.559029 6 C s
85 1.558462 8 C s 73 -1.404330 7 C pz
100 -1.338475 9 C s 70 -1.234712 7 C s
136 -1.102762 14 O s 181 -1.102826 17 O s
23 1.000449 3 C s 121 0.940587 13 N s
Vector 168 Occ=0.000000D+00 E= 1.649610D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.201524 3 C px 8 -1.438437 2 C s
38 1.439349 4 C s 26 1.362258 3 C pz
41 1.065402 4 C pz 121 -0.820051 13 N s
166 0.819377 16 N s 11 -0.808698 2 C pz
212 -0.802110 19 N px 9 0.789431 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661009D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.801260 6 C px 88 1.667884 8 C pz
71 1.549383 7 C px 181 -1.109537 17 O s
136 1.095831 14 O s 169 1.059897 16 N pz
196 0.951270 18 O s 151 -0.933525 15 O s
166 0.932159 16 N s 124 -0.927155 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661647D+00
MO Center= 4.2D-01, -6.7D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.689883 7 C pz 100 4.161639 9 C s
71 -2.907100 7 C px 55 -2.865852 6 C s
85 -2.878585 8 C s 86 2.764738 8 C px
58 -2.217796 6 C pz 70 1.785978 7 C s
56 -1.663599 6 C px 38 1.371259 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687513D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224187 6 C s 85 -4.224228 8 C s
8 3.921522 2 C s 38 3.920736 4 C s
70 3.612990 7 C s 23 -3.261654 3 C s
39 2.601492 4 C px 11 -2.437892 2 C pz
73 2.263781 7 C pz 26 2.198298 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705425D+00
MO Center= -1.8D+00, 6.6D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194785 21 O dyz 231 1.143042 20 O dxy
234 -0.377424 20 O dyz 56 0.320832 6 C px
88 0.319551 8 C pz 121 -0.200727 13 N s
166 0.200643 16 N s 8 -0.192589 2 C s
38 0.193370 4 C s 71 0.178059 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723251D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.274721 3 C px 41 1.054414 4 C pz
9 0.880316 2 C px 212 -0.848463 19 N px
26 0.793126 3 C pz 226 0.787338 20 O s
241 -0.782299 21 O s 88 -0.745573 8 C pz
55 0.631840 6 C s 85 -0.621380 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725222D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.274686 7 C s 56 -1.937069 6 C px
88 1.615258 8 C pz 73 1.547794 7 C pz
211 1.513656 19 N s 55 -1.270733 6 C s
85 -1.275036 8 C s 86 1.087271 8 C px
71 -0.953464 7 C px 23 -0.790652 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738203D+00
MO Center= 3.2D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471327 7 C px 212 1.192261 19 N px
226 -1.190590 20 O s 241 1.189932 21 O s
24 -1.072774 3 C px 58 -0.962245 6 C pz
151 -0.962227 15 O s 196 0.961246 18 O s
136 0.929206 14 O s 181 -0.929104 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770860D+00
MO Center= -5.0D-01, 1.0D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.837504 4 C s 8 2.804218 2 C s
24 -1.941298 3 C px 58 1.438283 6 C pz
86 1.411199 8 C px 26 -1.221207 3 C pz
55 1.069610 6 C s 85 -1.050235 8 C s
39 -1.037782 4 C px 9 -0.975046 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771644D+00
MO Center= 6.4D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.764742 3 C s 100 2.661827 9 C s
70 -2.358917 7 C s 8 -2.278749 2 C s
38 -2.236283 4 C s 26 -1.950377 3 C pz
39 -1.831864 4 C px 11 1.521378 2 C pz
85 1.345459 8 C s 55 1.329983 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801949D+00
MO Center= 4.7D-02, 1.9D-02, -8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.554803 2 C s 38 7.556902 4 C s
55 -7.316128 6 C s 85 -7.321053 8 C s
23 -6.710597 3 C s 26 5.430518 3 C pz
39 5.240952 4 C px 73 5.183202 7 C pz
11 -4.788874 2 C pz 70 4.249201 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804381D+00
MO Center= 1.8D-01, 4.2D-02, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.575589 7 C px 58 -1.121534 6 C pz
55 1.069103 6 C s 121 1.052351 13 N s
166 -1.050943 16 N s 85 -1.039944 8 C s
73 0.960654 7 C pz 86 -0.943442 8 C px
8 -0.670568 2 C s 38 0.640122 4 C s
Vector 180 Occ=0.000000D+00 E= 1.809455D+00
MO Center= -8.3D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.372073 2 C s 38 3.374599 4 C s
23 -3.138641 3 C s 55 -3.100053 6 C s
85 -3.100198 8 C s 70 2.678677 7 C s
39 2.244531 4 C px 86 2.208798 8 C px
73 2.178241 7 C pz 58 -2.069601 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834894D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.462023 6 C pz 71 -3.414049 7 C px
88 -3.191645 8 C pz 121 -2.286436 13 N s
166 2.286460 16 N s 86 2.273867 8 C px
73 -2.114239 7 C pz 8 2.020119 2 C s
38 -2.023945 4 C s 56 -1.839334 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839608D+00
MO Center= -1.2D+00, 5.9D-02, 2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.073306 19 N s 23 2.860073 3 C s
55 2.504619 6 C s 85 2.503915 8 C s
73 -2.454780 7 C pz 70 -2.129571 7 C s
86 -2.075734 8 C px 8 -2.063455 2 C s
38 -2.062523 4 C s 58 1.889504 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843057D+00
MO Center= -7.4D-02, 1.5D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.989807 7 C s 8 2.718344 2 C s
38 2.715280 4 C s 23 -2.652740 3 C s
55 -2.610901 6 C s 85 -2.609196 8 C s
86 1.959394 8 C px 39 1.919077 4 C px
73 1.895892 7 C pz 58 -1.778279 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853327D+00
MO Center= 4.6D-01, 4.3D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.033472 7 C pz 70 2.719518 7 C s
86 2.698440 8 C px 121 -2.608493 13 N s
166 -2.604892 16 N s 100 2.100264 9 C s
56 -2.030621 6 C px 58 -2.013276 6 C pz
71 -1.869844 7 C px 55 -1.671357 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856554D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.224418 6 C px 121 -2.082290 13 N s
166 2.087833 16 N s 88 1.886239 8 C pz
71 1.737980 7 C px 86 1.182457 8 C px
9 -1.094154 2 C px 73 1.069515 7 C pz
41 -0.925967 4 C pz 24 -0.844446 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899694D+00
MO Center= -1.5D-01, 3.7D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.445011 6 C px 88 1.340455 8 C pz
71 1.149318 7 C px 9 -0.965817 2 C px
41 -0.795759 4 C pz 73 0.709781 7 C pz
169 0.700734 16 N pz 122 0.618252 13 N px
39 -0.560168 4 C px 86 0.562720 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905165D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.713813 7 C s 211 1.241122 19 N s
56 -1.190431 6 C px 26 -1.070657 3 C pz
88 1.032361 8 C pz 8 -0.814972 2 C s
38 -0.815927 4 C s 41 0.689990 4 C pz
24 0.668500 3 C px 122 0.632110 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947606D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.685301 7 C s 73 3.668679 7 C pz
56 -3.311825 6 C px 86 3.115978 8 C px
100 2.496583 9 C s 71 -2.278394 7 C px
169 -2.182358 16 N pz 88 2.164964 8 C pz
23 -2.058857 3 C s 58 -1.810486 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960512D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.245170 16 N px 8 2.123902 2 C s
38 -2.126284 4 C s 124 1.975898 13 N pz
136 -1.979061 14 O s 181 1.980302 17 O s
58 1.716931 6 C pz 86 1.440936 8 C px
122 1.227590 13 N px 24 -1.211185 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969347D+00
MO Center= -5.8D-01, 6.3D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.413698 7 C s 23 -1.963774 3 C s
214 -1.632641 19 N pz 88 1.494782 8 C pz
167 1.258125 16 N px 56 -1.163721 6 C px
124 -1.071149 13 N pz 136 1.027383 14 O s
181 1.024990 17 O s 212 1.005080 19 N px
Vector 191 Occ=0.000000D+00 E= 1.984959D+00
MO Center= 4.4D-02, 2.8D-02, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.872103 15 O s 196 -1.874193 18 O s
169 -1.862112 16 N pz 212 -1.845903 19 N px
226 1.519678 20 O s 241 -1.520443 21 O s
122 -1.368394 13 N px 124 1.319650 13 N pz
55 1.237332 6 C s 85 -1.238525 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995458D+00
MO Center= 3.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.750441 13 N pz 167 -2.414451 16 N px
136 -2.400122 14 O s 181 -2.398586 17 O s
23 -2.140003 3 C s 70 -2.069332 7 C s
151 1.899276 15 O s 196 1.896585 18 O s
168 1.694616 16 N py 8 1.607866 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024324D+00
MO Center= 2.2D-01, 1.3D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.813972 8 C dxy 63 0.784008 6 C dyz
212 0.781958 19 N px 55 0.766349 6 C s
85 -0.765455 8 C s 226 -0.631959 20 O s
241 0.632148 21 O s 8 0.621316 2 C s
38 -0.621887 4 C s 16 -0.575651 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033730D+00
MO Center= -8.7D-01, 4.3D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.712245 19 N px 24 4.597300 3 C px
8 -3.668073 2 C s 38 3.667968 4 C s
226 3.622357 20 O s 241 -3.622314 21 O s
214 -2.915442 19 N pz 26 2.843973 3 C pz
9 2.225659 2 C px 41 1.931588 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050323D+00
MO Center= -1.6D-02, -1.4D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.596209 2 C s 38 2.596625 4 C s
58 -2.485997 6 C pz 55 -2.395523 6 C s
85 -2.395384 8 C s 73 2.177932 7 C pz
86 2.150168 8 C px 100 2.099872 9 C s
23 -1.947789 3 C s 71 -1.340673 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065157D+00
MO Center= -6.3D-01, 2.8D-02, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878272 3 C dyz 246 0.702719 21 O dxy
26 0.631073 3 C pz 234 -0.607533 20 O dyz
13 -0.564009 2 C dxy 73 0.555894 7 C pz
214 0.552969 19 N pz 70 0.533477 7 C s
100 0.510358 9 C s 28 -0.506806 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084648D+00
MO Center= 2.5D-01, 6.3D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.907184 2 C s 38 -2.906981 4 C s
212 2.216686 19 N px 24 -2.181777 3 C px
71 -1.774291 7 C px 56 -1.713832 6 C px
88 -1.692694 8 C pz 226 -1.571359 20 O s
241 1.571530 21 O s 214 1.371421 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107277D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.523835 7 C pz 70 3.392454 7 C s
100 2.495917 9 C s 55 -2.464164 6 C s
85 -2.463116 8 C s 86 2.408071 8 C px
71 -2.178141 7 C px 56 -2.045295 6 C px
121 -2.015805 13 N s 166 -2.015669 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124890D+00
MO Center= 2.4D-01, -9.9D-03, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.634073 7 C s 100 -0.605434 9 C s
63 -0.528905 6 C dyz 16 -0.518764 2 C dyz
107 -0.508703 9 C dyy 43 0.503063 4 C dxy
90 0.501368 8 C dxy 110 0.482122 10 H s
246 0.479795 21 O dxy 85 -0.461806 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146478D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.719361 7 C px 88 2.148697 8 C pz
55 1.908340 6 C s 85 -1.910672 8 C s
8 -1.724470 2 C s 38 1.724882 4 C s
56 1.724780 6 C px 73 1.684311 7 C pz
58 -1.351140 6 C pz 28 0.845178 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172344D+00
MO Center= 4.8D-01, -9.8D-03, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.751259 7 C s 55 -2.051992 6 C s
85 -2.051039 8 C s 73 1.828202 7 C pz
56 -1.357023 6 C px 100 1.198932 9 C s
71 -1.135505 7 C px 88 1.069146 8 C pz
23 -1.052202 3 C s 86 0.912213 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232135D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.920567 19 N s 70 0.862185 7 C s
108 -0.839768 9 C dyz 78 -0.642104 7 C dyz
26 0.632147 3 C pz 100 -0.599439 9 C s
105 0.447278 9 C dxy 110 0.440719 10 H s
169 -0.430000 16 N pz 75 0.412128 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234646D+00
MO Center= 2.1D-01, 4.0D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.386132 6 C px 121 -2.230408 13 N s
166 2.230723 16 N s 86 1.905672 8 C px
88 1.715079 8 C pz 71 1.584932 7 C px
55 0.991423 6 C s 85 -0.992133 8 C s
73 0.979715 7 C pz 58 0.940932 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279085D+00
MO Center= 7.0D-01, 5.4D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.629219 2 C s 38 -3.625953 4 C s
71 -3.614286 7 C px 88 -3.434382 8 C pz
58 2.791929 6 C pz 56 -2.442186 6 C px
73 -2.235536 7 C pz 55 -2.081890 6 C s
85 2.079515 8 C s 121 -1.716352 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301239D+00
MO Center= -5.2D-01, 2.6D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.468087 2 C s 38 5.470224 4 C s
211 -4.429760 19 N s 26 4.337414 3 C pz
55 -3.320923 6 C s 85 -3.322130 8 C s
39 3.229970 4 C px 11 -3.179230 2 C pz
23 -2.811308 3 C s 24 -2.679490 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329303D+00
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.201186 13 N s 166 1.201881 16 N s
56 1.128264 6 C px 86 1.118016 8 C px
9 -0.907967 2 C px 24 -0.861855 3 C px
71 0.846107 7 C px 41 -0.794845 4 C pz
8 0.723145 2 C s 38 -0.725016 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343096D+00
MO Center= -1.1D-01, 6.2D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.663089 19 N s 26 1.640853 3 C pz
70 1.634715 7 C s 23 -1.245980 3 C s
9 -1.045930 2 C px 24 -1.017479 3 C px
39 0.925940 4 C px 8 0.862031 2 C s
38 0.860598 4 C s 214 0.715745 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376237D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.433042 7 C s 219 -1.062280 19 N dyz
246 0.759722 21 O dxy 31 -0.719709 3 C dyz
231 -0.703473 20 O dxy 211 -0.693997 19 N s
26 0.673298 3 C pz 216 0.674640 19 N dxy
56 -0.667989 6 C px 9 -0.648879 2 C px
Vector 209 Occ=0.000000D+00 E= 2.412959D+00
MO Center= 5.7D-01, 1.1D-02, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.930633 7 C s 121 -2.795487 13 N s
166 -2.799731 16 N s 86 2.153760 8 C px
211 2.091279 19 N s 26 -1.886971 3 C pz
56 -1.857845 6 C px 122 1.598393 13 N px
58 -1.486909 6 C pz 169 -1.447215 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415578D+00
MO Center= -2.4D-01, 3.9D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.046512 2 C s 38 -2.043264 4 C s
24 -1.832547 3 C px 121 1.633248 13 N s
166 -1.625853 16 N s 86 -1.353372 8 C px
56 -1.290219 6 C px 122 -1.228422 13 N px
26 -1.130210 3 C pz 169 -1.126154 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463631D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.275773 13 N s 166 1.275530 16 N s
86 1.228953 8 C px 58 1.108819 6 C pz
24 1.026009 3 C px 41 0.880108 4 C pz
11 -0.777716 2 C pz 55 0.650705 6 C s
85 -0.650486 8 C s 26 0.634689 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493619D+00
MO Center= 1.9D-01, -1.5D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.616545 7 C s 88 1.490928 8 C pz
56 -1.308861 6 C px 211 -0.991559 19 N s
8 -0.933790 2 C s 38 -0.935535 4 C s
73 0.881772 7 C pz 167 0.802191 16 N px
214 0.775027 19 N pz 124 -0.763645 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514799D+00
MO Center= 7.6D-04, 9.0D-03, -2.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.343860 6 C s 85 -2.343181 8 C s
8 2.089199 2 C s 38 -2.089774 4 C s
88 -1.616905 8 C pz 56 -1.563548 6 C px
41 1.185501 4 C pz 11 -1.158922 2 C pz
169 -1.049125 16 N pz 121 1.024662 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523572D+00
MO Center= 5.7D-01, -5.4D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.799280 7 C s 56 -2.132946 6 C px
73 1.709121 7 C pz 88 1.677993 8 C pz
55 -1.546852 6 C s 85 -1.545679 8 C s
86 1.425299 8 C px 71 -1.060960 7 C px
169 -0.692635 16 N pz 26 -0.654171 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536104D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.675562 3 C px 71 -1.498238 7 C px
55 -1.440502 6 C s 85 1.440556 8 C s
41 1.239512 4 C pz 9 1.221313 2 C px
88 -1.201083 8 C pz 26 1.037105 3 C pz
58 1.004851 6 C pz 8 -0.971494 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554698D+00
MO Center= 3.4D-01, -3.8D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.847019 3 C px 9 1.426073 2 C px
41 1.417366 4 C pz 8 -1.282750 2 C s
38 1.282914 4 C s 55 1.163437 6 C s
85 -1.163560 8 C s 86 -1.162611 8 C px
26 1.142533 3 C pz 56 -1.114039 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581578D+00
MO Center= -1.2D+00, 4.1D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313091 19 N dxy 8 -1.135765 2 C s
38 1.133296 4 C s 246 1.013426 21 O dxy
234 0.947547 20 O dyz 219 0.811215 19 N dyz
24 0.690524 3 C px 28 -0.614713 3 C dxy
46 -0.552832 4 C dyz 55 -0.522370 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595162D+00
MO Center= -6.0D-01, 2.6D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.710720 3 C s 214 2.028120 19 N pz
26 1.392188 3 C pz 41 -1.360440 4 C pz
56 1.346040 6 C px 212 -1.252899 19 N px
211 -1.219681 19 N s 9 1.189254 2 C px
88 -1.148485 8 C pz 73 -1.015015 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621476D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.190517 7 C s 23 4.075613 3 C s
8 -3.061315 2 C s 38 -3.063069 4 C s
56 -2.288499 6 C px 88 2.232050 8 C pz
73 1.985178 7 C pz 26 -1.676152 3 C pz
55 -1.664179 6 C s 85 -1.665325 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688478D+00
MO Center= 4.1D-03, 1.0D-01, 8.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.159252 2 C s 38 -6.158100 4 C s
24 -3.704490 3 C px 55 3.067060 6 C s
85 -3.067065 8 C s 26 -2.291358 3 C pz
58 2.297551 6 C pz 39 -2.158517 4 C px
86 2.107928 8 C px 9 -1.796979 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714468D+00
MO Center= 1.4D-01, 2.8D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.105401 6 C s 85 4.104477 8 C s
70 -3.967487 7 C s 23 3.329933 3 C s
8 -2.879984 2 C s 38 -2.881383 4 C s
121 2.522812 13 N s 166 2.521943 16 N s
73 -2.141704 7 C pz 39 -2.074355 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740129D+00
MO Center= 7.7D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.600057 13 N s 166 -3.600168 16 N s
151 -2.512435 15 O s 196 2.512920 18 O s
8 -1.705892 2 C s 38 1.706088 4 C s
136 -1.301011 14 O s 181 1.301008 17 O s
24 1.213491 3 C px 154 -1.071335 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757521D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.425174 19 N s 55 3.283460 6 C s
85 3.284341 8 C s 8 -2.758554 2 C s
38 -2.756957 4 C s 136 2.116521 14 O s
181 2.116487 17 O s 121 -2.100177 13 N s
166 -2.100439 16 N s 70 -1.967986 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765377D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636295 15 O s 196 2.635017 18 O s
211 1.899403 19 N s 8 -1.851224 2 C s
38 -1.851925 4 C s 124 1.590576 13 N pz
121 -1.350780 13 N s 166 -1.350333 16 N s
199 1.261334 18 O pz 136 -1.228888 14 O s
Vector 225 Occ=0.000000D+00 E= 2.774076D+00
MO Center= -1.4D+00, 3.3D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404934 19 N px 226 -3.380173 20 O s
241 3.380680 21 O s 214 2.106524 19 N pz
242 1.823997 21 O px 229 1.689233 20 O pz
24 -1.216163 3 C px 232 -0.986372 20 O dxz
245 0.966610 21 O dxx 151 0.945894 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783210D+00
MO Center= 1.9D-01, 9.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.259300 14 O s 181 -2.258950 17 O s
8 2.158235 2 C s 38 -2.158420 4 C s
212 1.745688 19 N px 124 -1.646775 13 N pz
151 -1.614196 15 O s 196 1.613877 18 O s
226 -1.567995 20 O s 241 1.567729 21 O s
Vector 227 Occ=0.000000D+00 E= 2.813047D+00
MO Center= -6.1D-01, 1.4D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.744784 3 C s 70 -5.293406 7 C s
55 5.025619 6 C s 85 5.025883 8 C s
211 -4.510907 19 N s 8 -4.305001 2 C s
38 -4.304955 4 C s 73 -2.468163 7 C pz
86 -2.213152 8 C px 39 -2.189227 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876193D+00
MO Center= 3.4D-01, 2.1D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.076000 3 C s 8 -4.521865 2 C s
38 -4.522303 4 C s 55 3.504573 6 C s
85 3.504019 8 C s 39 -2.482774 4 C px
11 2.223886 2 C pz 58 2.223480 6 C pz
86 -2.113865 8 C px 70 -2.009755 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897593D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.577387 2 C s 38 -1.575738 4 C s
24 -0.977489 3 C px 172 0.897312 16 N dxz
212 0.811651 19 N px 55 0.791922 6 C s
85 -0.793268 8 C s 129 0.790891 13 N dyz
171 0.769260 16 N dxy 88 -0.726136 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900517D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.809763 6 C s 85 5.809874 8 C s
70 -5.467406 7 C s 8 -4.625580 2 C s
38 -4.625425 4 C s 23 3.817475 3 C s
39 -3.096913 4 C px 73 -3.015747 7 C pz
11 2.857835 2 C pz 26 -2.804161 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998440D+00
MO Center= -1.9D-01, 5.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.725375 2 C s 38 -1.726189 4 C s
71 -1.296069 7 C px 88 -1.236973 8 C pz
58 1.009231 6 C pz 24 -0.922636 3 C px
56 -0.878104 6 C px 172 -0.814485 16 N dxz
73 -0.802127 7 C pz 91 0.692090 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007334D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.257677 7 C s 23 3.031658 3 C s
55 1.473305 6 C s 85 1.473408 8 C s
56 1.382190 6 C px 73 -1.214461 7 C pz
211 -1.128514 19 N s 217 -1.083102 19 N dxz
86 -1.075150 8 C px 9 1.052315 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075783D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305411 3 C px 41 1.280095 4 C pz
9 1.193311 2 C px 88 -1.192089 8 C pz
91 1.088370 8 C dxz 56 -1.082031 6 C px
71 -1.077482 7 C px 44 1.055979 4 C dxz
26 0.807594 3 C pz 73 -0.666783 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272642D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910426 2 C s 38 2.910443 4 C s
23 -2.771139 3 C s 55 -2.702171 6 C s
85 -2.702052 8 C s 70 2.088399 7 C s
39 1.650379 4 C px 73 1.655005 7 C pz
86 1.610062 8 C px 11 -1.474467 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546633D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.750149 20 O s 241 2.749584 21 O s
136 2.634181 14 O s 181 2.633529 17 O s
151 1.532547 15 O s 196 1.531937 18 O s
55 -1.264710 6 C s 85 -1.264730 8 C s
211 -1.237609 19 N s 214 -1.241783 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588086D+00
MO Center= 6.9D-01, -9.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.092671 15 O s 196 -3.093592 18 O s
136 2.932858 14 O s 181 -2.934048 17 O s
121 -1.680751 13 N s 166 1.681260 16 N s
122 -1.450330 13 N px 169 -1.238006 16 N pz
86 -0.924756 8 C px 58 -0.914847 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639192D+00
MO Center= -2.4D-01, -2.1D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.961189 20 O s 241 2.961779 21 O s
151 -2.230712 15 O s 196 -2.229708 18 O s
136 -2.169338 14 O s 181 -2.168534 17 O s
211 -1.986715 19 N s 121 1.930281 13 N s
166 1.929662 16 N s 214 -1.100713 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720157D+00
MO Center= -4.4D-01, 3.0D-03, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.903167 19 N s 226 -2.422966 20 O s
241 -2.422200 21 O s 121 1.801705 13 N s
166 1.801801 16 N s 58 1.581024 6 C pz
86 -1.421148 8 C px 8 -1.386512 2 C s
38 -1.386559 4 C s 11 1.137485 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732666D+00
MO Center= 6.2D-01, -4.6D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.382470 14 O s 181 -4.387759 17 O s
151 -4.182644 15 O s 196 4.188105 18 O s
124 -2.597064 13 N pz 167 -2.178302 16 N px
168 1.661298 16 N py 123 -1.552443 13 N py
169 1.294785 16 N pz 182 -1.240826 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752262D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.355592 15 O s 196 -4.349729 18 O s
136 4.170368 14 O s 181 4.164779 17 O s
124 -2.572655 13 N pz 167 2.046386 16 N px
168 -1.661405 16 N py 123 -1.574987 13 N py
169 -1.488845 16 N pz 182 1.185947 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802180D+00
MO Center= 1.4D-01, -1.0D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.131745 20 O s 241 -3.131547 21 O s
121 3.109974 13 N s 166 -3.109656 16 N s
86 -2.411460 8 C px 212 -2.287750 19 N px
56 -1.965145 6 C px 24 1.876876 3 C px
58 -1.715467 6 C pz 8 -1.695987 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847952D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.937527 19 N s 26 -3.031326 3 C pz
121 -2.014777 13 N s 166 -2.014414 16 N s
214 -1.949756 19 N pz 86 1.927303 8 C px
70 1.913978 7 C s 24 1.874013 3 C px
56 -1.696864 6 C px 73 1.648689 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881112D+00
MO Center= -1.3D+00, 6.0D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.930762 20 O s 241 -6.930827 21 O s
212 -5.099895 19 N px 24 3.888494 3 C px
214 -3.155371 19 N pz 26 2.405383 3 C pz
242 -2.302546 21 O px 229 -2.177777 20 O pz
41 2.145465 4 C pz 9 1.926252 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958284D+00
MO Center= -5.0D-02, 2.1D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344190 7 C s 4 1.315179 2 C s
34 1.315144 4 C s 51 1.142306 6 C s
81 1.142352 8 C s 19 1.130301 3 C s
77 -0.832734 7 C dyy 74 -0.796754 7 C dxx
79 -0.789699 7 C dzz 15 -0.785321 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007904D+00
MO Center= -2.1D-01, 1.6D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755535 2 C s 34 -1.755690 4 C s
12 -1.158697 2 C dxx 47 1.124045 4 C dzz
51 -1.114376 6 C s 81 1.114391 8 C s
42 1.104668 4 C dxx 15 -1.084169 2 C dyy
45 1.084359 4 C dyy 17 -1.069909 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016208D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.831183 7 C s 19 -1.384543 3 C s
74 -1.145604 7 C dxx 79 -1.145677 7 C dzz
77 -1.103678 7 C dyy 151 -1.022859 15 O s
196 -1.022799 18 O s 4 -0.980353 2 C s
34 -0.980111 4 C s 8 -0.927319 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171579D+00
MO Center= 1.0D+00, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.138959 9 C s 96 2.205063 9 C s
109 -1.607270 9 C dzz 107 -1.578212 9 C dyy
104 -1.570069 9 C dxx 73 1.468166 7 C pz
56 -1.315483 6 C px 70 1.308793 7 C s
151 -1.251262 15 O s 196 -1.251042 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252854D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882867 2 C s 38 -1.882762 4 C s
51 1.670117 6 C s 81 -1.670037 8 C s
55 1.323162 6 C s 85 -1.323172 8 C s
94 1.308596 8 C dzz 64 -1.298688 6 C dzz
59 -1.271506 6 C dxx 89 1.259909 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304401D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.979385 3 C s 19 1.730506 3 C s
8 -1.708883 2 C s 38 -1.708881 4 C s
70 1.714513 7 C s 27 -1.401636 3 C dxx
66 1.406339 7 C s 32 -1.366176 3 C dzz
26 -1.264355 3 C pz 100 -1.245747 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600145D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.182338 2 C s 23 -3.187974 3 C s
38 3.182380 4 C s 70 3.160356 7 C s
55 -3.110105 6 C s 85 -3.110101 8 C s
39 1.443052 4 C px 26 1.310087 3 C pz
11 -1.259720 2 C pz 86 1.190193 8 C px
center of mass
--------------
x = -0.03294124 y = -0.00093306 z = 0.05314809
moments of inertia (a.u.)
------------------
3461.491283712666 206.485407045816 86.354498477827
206.485407045816 6622.994322003137 -79.130663035598
86.354498477827 -79.130663035598 3358.404468610569
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 0.312011 0.367155 0.367155 -0.422298
1 0 1 0 0.037973 -0.063077 -0.063077 0.164127
1 0 0 1 -0.501380 -0.597318 -0.597318 0.693256
2 2 0 0 -77.580712 -869.456937 -869.456937 1661.333163
2 1 1 0 1.844270 52.728177 52.728177 -103.612084
2 1 0 1 -2.242597 29.894995 29.894995 -62.032587
2 0 2 0 -64.581108 -58.314750 -58.314750 52.048393
2 0 1 1 -1.798089 -20.290620 -20.290620 38.783151
2 0 0 2 -75.583414 -903.614297 -903.614297 1731.645180
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000004 0.000002
2 C 1.076963 -0.027170 2.623537 -0.000002 0.000024 -0.000023
3 C -1.550205 0.076752 2.511946 -0.000005 0.000028 0.000010
4 C -2.823209 0.169895 0.210628 0.000025 0.000021 -0.000009
5 H -4.880403 0.297525 0.141177 0.000001 -0.000005 0.000006
6 C -1.398015 0.103498 -2.010695 -0.000009 -0.000055 -0.000027
7 C 1.279533 -0.006713 -2.068805 -0.000016 0.000014 0.000024
8 C 2.423792 -0.089568 0.353725 0.000023 -0.000059 -0.000005
9 C 2.780492 0.103119 -4.486096 -0.000010 0.000087 0.000017
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000004 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000029 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000010 -0.000030 0.000001
13 N 5.215594 -0.279814 0.636430 -0.000025 0.000009 -0.000013
14 O 6.157384 0.740238 2.519231 0.000016 0.000012 0.000021
15 O 6.384966 -1.493021 -0.989044 0.000007 -0.000006 -0.000006
16 N -2.903137 0.130197 -4.386430 0.000015 0.000012 0.000016
17 O -4.928219 1.300320 -4.339406 -0.000019 0.000012 -0.000002
18 O -2.058649 -1.066894 -6.212717 0.000012 -0.000007 -0.000009
19 N -3.023763 0.113479 4.896752 0.000008 -0.000017 -0.000025
20 O -1.811241 0.038154 6.896227 -0.000037 -0.000001 0.000008
21 O -5.353150 0.217783 4.704900 0.000017 -0.000002 0.000035
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 12.89 |
----------------------------------------
| WALL | 0.03 | 12.91 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -884.15720552 -9.9D-07 0.00003 0.00001 0.00054 0.00168 1935.1
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 1.09133 -0.00000
2 Stretch 2 3 1.39258 0.00000
3 Stretch 2 8 1.39706 0.00000
4 Stretch 3 4 1.39258 0.00000
5 Stretch 3 19 1.48359 0.00002
6 Stretch 4 5 1.09133 -0.00000
7 Stretch 4 6 1.39705 0.00000
8 Stretch 6 7 1.41843 -0.00001
9 Stretch 6 16 1.48832 -0.00001
10 Stretch 7 8 1.41844 0.00000
11 Stretch 7 9 1.50683 0.00000
12 Stretch 8 13 1.48832 -0.00000
13 Stretch 9 10 1.10304 0.00001
14 Stretch 9 11 1.09805 0.00000
15 Stretch 9 12 1.09805 -0.00000
16 Stretch 13 14 1.23791 0.00003
17 Stretch 13 15 1.23894 0.00001
18 Stretch 16 17 1.23791 0.00002
19 Stretch 16 18 1.23894 0.00002
20 Stretch 19 20 1.23807 -0.00001
21 Stretch 19 21 1.23806 -0.00002
22 Bend 1 2 3 120.94285 -0.00001
23 Bend 1 2 8 120.77755 0.00000
24 Bend 2 3 4 121.42665 -0.00001
25 Bend 2 3 19 119.28563 0.00001
26 Bend 2 8 7 123.95352 -0.00001
27 Bend 2 8 13 114.93390 0.00000
28 Bend 3 2 8 118.27932 0.00000
29 Bend 3 4 5 120.94247 -0.00001
30 Bend 3 4 6 118.27906 0.00001
31 Bend 3 19 20 117.01004 0.00002
32 Bend 3 19 21 117.00937 0.00001
33 Bend 4 3 19 119.28516 0.00000
34 Bend 4 6 7 123.95402 -0.00000
35 Bend 4 6 16 114.93530 0.00001
36 Bend 5 4 6 120.77818 0.00000
37 Bend 6 7 8 114.08591 0.00001
38 Bend 6 7 9 122.91291 -0.00001
39 Bend 6 16 17 116.81025 0.00000
40 Bend 6 16 18 117.45311 -0.00001
41 Bend 7 6 16 121.10792 -0.00001
42 Bend 7 8 13 121.10983 0.00000
43 Bend 7 9 10 110.38262 -0.00000
44 Bend 7 9 11 111.13065 0.00000
45 Bend 7 9 12 111.13041 0.00001
46 Bend 8 7 9 122.91561 0.00000
47 Bend 8 13 14 116.80988 0.00000
48 Bend 8 13 15 117.45488 -0.00000
49 Bend 10 9 11 107.13197 -0.00001
50 Bend 10 9 12 107.13130 -0.00001
51 Bend 11 9 12 109.77625 0.00001
52 Bend 14 13 15 125.70844 -0.00000
53 Bend 17 16 18 125.70985 0.00000
54 Bend 20 19 21 125.98058 -0.00003
55 Torsion 1 2 3 4 178.49225 0.00000
56 Torsion 1 2 3 19 -0.92167 -0.00000
57 Torsion 1 2 8 7 -178.60048 0.00000
58 Torsion 1 2 8 13 1.99819 -0.00001
59 Torsion 2 3 4 5 -178.49190 -0.00000
60 Torsion 2 3 4 6 1.31651 0.00000
61 Torsion 2 3 19 20 -0.28012 0.00000
62 Torsion 2 3 19 21 179.68847 0.00000
63 Torsion 2 8 7 6 -1.03765 -0.00000
64 Torsion 2 8 7 9 175.68541 -0.00001
65 Torsion 2 8 13 14 -31.90644 0.00000
66 Torsion 2 8 13 15 146.31901 0.00000
67 Torsion 3 2 8 7 1.20766 0.00000
68 Torsion 3 2 8 13 -178.19368 -0.00000
69 Torsion 3 4 6 7 -1.20968 -0.00000
70 Torsion 3 4 6 16 178.18986 0.00000
71 Torsion 4 3 2 8 -1.31556 -0.00000
72 Torsion 4 3 19 20 -179.70674 -0.00000
73 Torsion 4 3 19 21 0.26185 -0.00000
74 Torsion 4 6 7 8 1.03869 0.00000
75 Torsion 4 6 7 9 -175.68446 0.00000
76 Torsion 4 6 16 17 31.91472 -0.00000
77 Torsion 4 6 16 18 -146.31128 -0.00000
78 Torsion 5 4 3 19 0.92202 0.00000
79 Torsion 5 4 6 7 178.59905 -0.00000
80 Torsion 5 4 6 16 -2.00140 0.00001
81 Torsion 6 4 3 19 -179.26957 0.00001
82 Torsion 6 7 8 13 178.32829 0.00000
83 Torsion 6 7 9 10 -91.79528 -0.00000
84 Torsion 6 7 9 11 26.92282 -0.00001
85 Torsion 6 7 9 12 149.48760 0.00001
86 Torsion 7 6 16 17 -148.66700 0.00000
87 Torsion 7 6 16 18 33.10699 0.00000
88 Torsion 7 8 13 14 148.67357 -0.00000
89 Torsion 7 8 13 15 -33.10098 -0.00000
90 Torsion 8 2 3 19 179.27052 -0.00001
91 Torsion 8 7 6 16 -178.32537 -0.00000
92 Torsion 8 7 9 10 91.76868 -0.00000
93 Torsion 8 7 9 11 -149.51322 -0.00001
94 Torsion 8 7 9 12 -26.94844 0.00001
95 Torsion 9 7 6 16 4.95147 -0.00000
96 Torsion 9 7 8 13 -4.94865 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -884.15720552 -9.9D-07 0.00003 0.00001 0.00054 0.00168 1935.1
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 1.09133 -0.00000
2 Stretch 2 3 1.39258 0.00000
3 Stretch 2 8 1.39706 0.00000
4 Stretch 3 4 1.39258 0.00000
5 Stretch 3 19 1.48359 0.00002
6 Stretch 4 5 1.09133 -0.00000
7 Stretch 4 6 1.39705 0.00000
8 Stretch 6 7 1.41843 -0.00001
9 Stretch 6 16 1.48832 -0.00001
10 Stretch 7 8 1.41844 0.00000
11 Stretch 7 9 1.50683 0.00000
12 Stretch 8 13 1.48832 -0.00000
13 Stretch 9 10 1.10304 0.00001
14 Stretch 9 11 1.09805 0.00000
15 Stretch 9 12 1.09805 -0.00000
16 Stretch 13 14 1.23791 0.00003
17 Stretch 13 15 1.23894 0.00001
18 Stretch 16 17 1.23791 0.00002
19 Stretch 16 18 1.23894 0.00002
20 Stretch 19 20 1.23807 -0.00001
21 Stretch 19 21 1.23806 -0.00002
22 Bend 1 2 3 120.94285 -0.00001
23 Bend 1 2 8 120.77755 0.00000
24 Bend 2 3 4 121.42665 -0.00001
25 Bend 2 3 19 119.28563 0.00001
26 Bend 2 8 7 123.95352 -0.00001
27 Bend 2 8 13 114.93390 0.00000
28 Bend 3 2 8 118.27932 0.00000
29 Bend 3 4 5 120.94247 -0.00001
30 Bend 3 4 6 118.27906 0.00001
31 Bend 3 19 20 117.01004 0.00002
32 Bend 3 19 21 117.00937 0.00001
33 Bend 4 3 19 119.28516 0.00000
34 Bend 4 6 7 123.95402 -0.00000
35 Bend 4 6 16 114.93530 0.00001
36 Bend 5 4 6 120.77818 0.00000
37 Bend 6 7 8 114.08591 0.00001
38 Bend 6 7 9 122.91291 -0.00001
39 Bend 6 16 17 116.81025 0.00000
40 Bend 6 16 18 117.45311 -0.00001
41 Bend 7 6 16 121.10792 -0.00001
42 Bend 7 8 13 121.10983 0.00000
43 Bend 7 9 10 110.38262 -0.00000
44 Bend 7 9 11 111.13065 0.00000
45 Bend 7 9 12 111.13041 0.00001
46 Bend 8 7 9 122.91561 0.00000
47 Bend 8 13 14 116.80988 0.00000
48 Bend 8 13 15 117.45488 -0.00000
49 Bend 10 9 11 107.13197 -0.00001
50 Bend 10 9 12 107.13130 -0.00001
51 Bend 11 9 12 109.77625 0.00001
52 Bend 14 13 15 125.70844 -0.00000
53 Bend 17 16 18 125.70985 0.00000
54 Bend 20 19 21 125.98058 -0.00003
55 Torsion 1 2 3 4 178.49225 0.00000
56 Torsion 1 2 3 19 -0.92167 -0.00000
57 Torsion 1 2 8 7 -178.60048 0.00000
58 Torsion 1 2 8 13 1.99819 -0.00001
59 Torsion 2 3 4 5 -178.49190 -0.00000
60 Torsion 2 3 4 6 1.31651 0.00000
61 Torsion 2 3 19 20 -0.28012 0.00000
62 Torsion 2 3 19 21 179.68847 0.00000
63 Torsion 2 8 7 6 -1.03765 -0.00000
64 Torsion 2 8 7 9 175.68541 -0.00001
65 Torsion 2 8 13 14 -31.90644 0.00000
66 Torsion 2 8 13 15 146.31901 0.00000
67 Torsion 3 2 8 7 1.20766 0.00000
68 Torsion 3 2 8 13 -178.19368 -0.00000
69 Torsion 3 4 6 7 -1.20968 -0.00000
70 Torsion 3 4 6 16 178.18986 0.00000
71 Torsion 4 3 2 8 -1.31556 -0.00000
72 Torsion 4 3 19 20 -179.70674 -0.00000
73 Torsion 4 3 19 21 0.26185 -0.00000
74 Torsion 4 6 7 8 1.03869 0.00000
75 Torsion 4 6 7 9 -175.68446 0.00000
76 Torsion 4 6 16 17 31.91472 -0.00000
77 Torsion 4 6 16 18 -146.31128 -0.00000
78 Torsion 5 4 3 19 0.92202 0.00000
79 Torsion 5 4 6 7 178.59905 -0.00000
80 Torsion 5 4 6 16 -2.00140 0.00001
81 Torsion 6 4 3 19 -179.26957 0.00001
82 Torsion 6 7 8 13 178.32829 0.00000
83 Torsion 6 7 9 10 -91.79528 -0.00000
84 Torsion 6 7 9 11 26.92282 -0.00001
85 Torsion 6 7 9 12 149.48760 0.00001
86 Torsion 7 6 16 17 -148.66700 0.00000
87 Torsion 7 6 16 18 33.10699 0.00000
88 Torsion 7 8 13 14 148.67357 -0.00000
89 Torsion 7 8 13 15 -33.10098 -0.00000
90 Torsion 8 2 3 19 179.27052 -0.00001
91 Torsion 8 7 6 16 -178.32537 -0.00000
92 Torsion 8 7 9 10 91.76868 -0.00000
93 Torsion 8 7 9 11 -149.51322 -0.00001
94 Torsion 8 7 9 12 -26.94844 0.00001
95 Torsion 9 7 6 16 4.95147 -0.00000
96 Torsion 9 7 8 13 -4.94865 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 1.09071543 -0.02816438 2.34725938
2 C 6.0000 0.56990406 -0.01437762 1.38831629
3 C 6.0000 -0.82033322 0.04061547 1.32926462
4 C 6.0000 -1.49397791 0.08990442 0.11145959
5 H 1.0000 -2.58259832 0.15744329 0.07470746
6 C 6.0000 -0.73979771 0.05476883 -1.06401410
7 C 6.0000 0.67709979 -0.00355235 -1.09476468
8 C 6.0000 1.28261557 -0.04739733 0.18718300
9 C 6.0000 1.47137328 0.05456822 -2.37394008
10 H 1.0000 1.65737200 -0.96287921 -2.75722523
11 H 1.0000 0.92470404 0.59950381 -3.15491371
12 H 1.0000 2.45107222 0.52280181 -2.21063199
13 N 7.0000 2.75997355 -0.14807099 0.33678405
14 O 8.0000 3.25834750 0.39171700 1.33311975
15 O 8.0000 3.37877880 -0.79007297 -0.52337973
16 N 7.0000 -1.53627418 0.06889742 -2.32119906
17 O 8.0000 -2.60790139 0.68809981 -2.29631519
18 O 8.0000 -1.08939028 -0.56457601 -3.28762874
19 N 7.0000 -1.60010684 0.06005043 2.59124957
20 O 8.0000 -0.95846766 0.02019036 3.64932666
21 O 8.0000 -2.83276534 0.11524569 2.48972590
Atomic Mass
-----------
H 1.007825
C 12.000000
N 14.003070
O 15.994910
Effective nuclear repulsion energy (a.u.) 1091.9086455093
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.4222984270 0.1641269328 0.6932555603
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 1.09133 0.01337
2 Stretch 2 3 1.39258 0.01091
3 Stretch 2 8 1.39706 0.01276
4 Stretch 3 4 1.39258 0.01097
5 Stretch 3 19 1.48359 0.00594
6 Stretch 4 5 1.09133 0.01335
7 Stretch 4 6 1.39705 0.01267
8 Stretch 6 7 1.41843 0.01511
9 Stretch 6 16 1.48832 0.00710
10 Stretch 7 8 1.41844 0.01507
11 Stretch 7 9 1.50683 0.00306
12 Stretch 8 13 1.48832 0.00708
13 Stretch 9 10 1.10304 0.01379
14 Stretch 9 11 1.09805 0.01265
15 Stretch 9 12 1.09805 0.01264
16 Stretch 13 14 1.23791 0.01636
17 Stretch 13 15 1.23894 0.01699
18 Stretch 16 17 1.23791 0.01634
19 Stretch 16 18 1.23894 0.01699
20 Stretch 19 20 1.23807 0.01636
21 Stretch 19 21 1.23806 0.01617
22 Bend 1 2 3 120.94285 0.04914
23 Bend 1 2 8 120.77755 -0.15750
24 Bend 2 3 4 121.42665 0.03016
25 Bend 2 3 19 119.28563 -0.01294
26 Bend 2 8 7 123.95352 -0.11097
27 Bend 2 8 13 114.93390 -0.46772
28 Bend 3 2 8 118.27932 0.10813
29 Bend 3 4 5 120.94247 0.04644
30 Bend 3 4 6 118.27906 0.11135
31 Bend 3 19 20 117.01004 -0.14351
32 Bend 3 19 21 117.00937 -0.17327
33 Bend 4 3 19 119.28516 -0.01789
34 Bend 4 6 7 123.95402 -0.11261
35 Bend 4 6 16 114.93530 -0.46891
36 Bend 5 4 6 120.77818 -0.15805
37 Bend 6 7 8 114.08591 -0.02766
38 Bend 6 7 9 122.91291 0.02619
39 Bend 6 16 17 116.81025 -0.10805
40 Bend 6 16 18 117.45311 0.10615
41 Bend 7 6 16 121.10792 0.58003
42 Bend 7 8 13 121.10983 0.57726
43 Bend 7 9 10 110.38262 -0.06704
44 Bend 7 9 11 111.13065 0.12594
45 Bend 7 9 12 111.13041 0.12882
46 Bend 8 7 9 122.91561 0.02815
47 Bend 8 13 14 116.80988 -0.10845
48 Bend 8 13 15 117.45488 0.10669
49 Bend 10 9 11 107.13197 -0.44142
50 Bend 10 9 12 107.13130 -0.43772
51 Bend 11 9 12 109.77625 0.66017
52 Bend 14 13 15 125.70844 -0.00655
53 Bend 17 16 18 125.70985 -0.00636
54 Bend 20 19 21 125.98058 0.31678
55 Torsion 1 2 3 4 178.49225 0.03181
56 Torsion 1 2 3 19 -0.92167 0.11500
57 Torsion 1 2 8 7 -178.60048 0.21833
58 Torsion 1 2 8 13 1.99819 0.40151
59 Torsion 2 3 4 5 -178.49190 -0.00572
60 Torsion 2 3 4 6 1.31651 -0.14020
61 Torsion 2 3 19 20 -0.28012 0.12949
62 Torsion 2 3 19 21 179.68847 0.08878
63 Torsion 2 8 7 6 -1.03765 -0.32909
64 Torsion 2 8 7 9 175.68541 0.14739
65 Torsion 2 8 13 14 -31.90644 7.91400
66 Torsion 2 8 13 15 146.31901 7.61384
67 Torsion 3 2 8 7 1.20766 0.11445
68 Torsion 3 2 8 13 -178.19368 0.29763
69 Torsion 3 4 6 7 -1.20968 -0.10554
70 Torsion 3 4 6 16 178.18986 -0.29585
71 Torsion 4 3 2 8 -1.31556 0.13605
72 Torsion 4 3 19 20 -179.70674 0.21063
73 Torsion 4 3 19 21 0.26185 0.16993
74 Torsion 4 6 7 8 1.03869 0.32451
75 Torsion 4 6 7 9 -175.68446 -0.15204
76 Torsion 4 6 16 17 31.91472 -7.92223
77 Torsion 4 6 16 18 -146.31128 -7.62317
78 Torsion 5 4 3 19 0.92202 -0.08889
79 Torsion 5 4 6 7 178.59905 -0.23967
80 Torsion 5 4 6 16 -2.00140 -0.42998
81 Torsion 6 4 3 19 -179.26957 -0.22336
82 Torsion 6 7 8 13 178.32829 -0.52741
83 Torsion 6 7 9 10 -91.79528 0.27241
84 Torsion 6 7 9 11 26.92282 -0.24118
85 Torsion 6 7 9 12 149.48760 0.77953
86 Torsion 7 6 16 17 -148.66700 -8.10952
87 Torsion 7 6 16 18 33.10699 -7.81046
88 Torsion 7 8 13 14 148.67357 8.09440
89 Torsion 7 8 13 15 -33.10098 7.79424
90 Torsion 8 2 3 19 179.27052 0.21924
91 Torsion 8 7 6 16 -178.32537 0.53034
92 Torsion 8 7 9 10 91.76868 -0.24384
93 Torsion 8 7 9 11 -149.51322 -0.75744
94 Torsion 8 7 9 12 -26.94844 0.26328
95 Torsion 9 7 6 16 4.95147 0.05378
96 Torsion 9 7 8 13 -4.94865 -0.05092
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 H | 2.06232 | 1.09133
3 C | 2 C | 2.63159 | 1.39258
4 C | 3 C | 2.63159 | 1.39258
5 H | 4 C | 2.06232 | 1.09133
6 C | 4 C | 2.64005 | 1.39705
7 C | 6 C | 2.68045 | 1.41843
8 C | 2 C | 2.64006 | 1.39706
8 C | 7 C | 2.68046 | 1.41844
9 C | 7 C | 2.84750 | 1.50683
10 H | 9 C | 2.08445 | 1.10304
11 H | 9 C | 2.07502 | 1.09805
12 H | 9 C | 2.07502 | 1.09805
13 N | 8 C | 2.81252 | 1.48832
14 O | 13 N | 2.33932 | 1.23791
15 O | 13 N | 2.34125 | 1.23894
16 N | 6 C | 2.81251 | 1.48832
17 O | 16 N | 2.33931 | 1.23791
18 O | 16 N | 2.34126 | 1.23894
19 N | 3 C | 2.80357 | 1.48359
20 O | 19 N | 2.33961 | 1.23807
21 O | 19 N | 2.33960 | 1.23806
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 H | 2 C | 3 C | 120.94
1 H | 2 C | 8 C | 120.78
3 C | 2 C | 8 C | 118.28
2 C | 3 C | 4 C | 121.43
2 C | 3 C | 19 N | 119.29
4 C | 3 C | 19 N | 119.29
3 C | 4 C | 5 H | 120.94
3 C | 4 C | 6 C | 118.28
5 H | 4 C | 6 C | 120.78
4 C | 6 C | 7 C | 123.95
4 C | 6 C | 16 N | 114.94
7 C | 6 C | 16 N | 121.11
6 C | 7 C | 8 C | 114.09
6 C | 7 C | 9 C | 122.91
8 C | 7 C | 9 C | 122.92
2 C | 8 C | 7 C | 123.95
2 C | 8 C | 13 N | 114.93
7 C | 8 C | 13 N | 121.11
7 C | 9 C | 10 H | 110.38
7 C | 9 C | 11 H | 111.13
7 C | 9 C | 12 H | 111.13
10 H | 9 C | 11 H | 107.13
10 H | 9 C | 12 H | 107.13
11 H | 9 C | 12 H | 109.78
8 C | 13 N | 14 O | 116.81
8 C | 13 N | 15 O | 117.45
14 O | 13 N | 15 O | 125.71
6 C | 16 N | 17 O | 116.81
6 C | 16 N | 18 O | 117.45
17 O | 16 N | 18 O | 125.71
3 C | 19 N | 20 O | 117.01
3 C | 19 N | 21 O | 117.01
20 O | 19 N | 21 O | 125.98
------------------------------------------------------------------------------
number of included internuclear angles: 33
==============================================================================
Task times cpu: 1925.3s wall: 1934.6s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-31G* 6 15 3s2p1d
H 6-31G* 2 2 2s
N 6-31G* 6 15 3s2p1d
O 6-31G* 6 15 3s2p1d
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: 250
number of shells: 106
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PerdewBurkeErnzerhof Exchange Functional 1.000
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-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 12.0 434
C 0.70 49 12.0 434
N 0.65 49 13.0 434
O 0.60 49 13.0 434
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
Loading old vectors from job with title :
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1936.7
Time prior to 1st pass: 1936.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.21 62207878
Stack Space remaining (MW): 62.26 62257284
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -884.1572055153 -1.98D+03 2.85D-07 6.06D-10 1945.4
d= 0,ls=0.0,diis 2 -884.1572055147 5.92D-10 2.21D-07 5.41D-09 1954.1
Total DFT energy = -884.157205514720
One electron energy = -3375.221448871284
Coulomb energy = 1509.911124845639
Exchange-Corr. energy = -110.755526998332
Nuclear repulsion energy = 1091.908645509258
Numeric. integr. density = 116.000017222633
Total iterative time = 17.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.883513D+01
MO Center= 2.8D-01, -6.3D-01, -2.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 0.826481 18 O s 146 0.549562 15 O s
Vector 2 Occ=2.000000D+00 E=-1.883513D+01
MO Center= 2.0D+00, -7.2D-01, -1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.826487 15 O s 191 -0.549573 18 O s
Vector 3 Occ=2.000000D+00 E=-1.883426D+01
MO Center= -2.6D+00, 6.9D-01, -2.3D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 0.992088 17 O s 131 -0.029667 14 O s
177 0.026907 17 O s
Vector 4 Occ=2.000000D+00 E=-1.883425D+01
MO Center= 3.3D+00, 3.9D-01, 1.3D+00, r^2= 5.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 0.992088 14 O s 176 0.029675 17 O s
132 0.026907 14 O s
Vector 5 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -2.4D+00, 9.2D-02, 2.8D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
236 0.865029 21 O s 221 -0.486587 20 O s
Vector 6 Occ=2.000000D+00 E=-1.883131D+01
MO Center= -1.4D+00, 4.3D-02, 3.4D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.865048 20 O s 236 0.486620 21 O s
Vector 7 Occ=2.000000D+00 E=-1.425758D+01
MO Center= -1.5D+00, 6.9D-02, -2.3D+00, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 0.992465 16 N s 162 0.036265 16 N s
Vector 8 Occ=2.000000D+00 E=-1.425758D+01
MO Center= 2.8D+00, -1.5D-01, 3.4D-01, r^2= 2.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.992465 13 N s 117 0.036265 13 N s
Vector 9 Occ=2.000000D+00 E=-1.425534D+01
MO Center= -1.6D+00, 6.0D-02, 2.6D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 0.992485 19 N s 207 0.036292 19 N s
Vector 10 Occ=2.000000D+00 E=-1.001059D+01
MO Center= 4.2D-01, -3.8D-03, -3.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 0.751444 8 C s 50 0.647890 6 C s
81 0.040250 8 C s 51 0.034714 6 C s
Vector 11 Occ=2.000000D+00 E=-1.001058D+01
MO Center= 1.2D-01, 1.1D-02, -5.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.751594 6 C s 80 -0.648064 8 C s
51 0.040183 6 C s 81 -0.034636 8 C s
Vector 12 Occ=2.000000D+00 E=-1.000538D+01
MO Center= -8.2D-01, 4.1D-02, 1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
18 0.992367 3 C s 19 0.053280 3 C s
Vector 13 Occ=2.000000D+00 E=-1.000117D+01
MO Center= 6.8D-01, -3.5D-03, -1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.992278 7 C s 66 0.053203 7 C s
Vector 14 Occ=2.000000D+00 E=-9.979165D+00
MO Center= -1.5D+00, 8.8D-02, 1.4D-01, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.982578 4 C s 3 -0.139146 2 C s
34 0.053217 4 C s
Vector 15 Occ=2.000000D+00 E=-9.979163D+00
MO Center= 5.3D-01, -1.2D-02, 1.4D+00, r^2= 1.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
3 0.982580 2 C s 33 0.139162 4 C s
4 0.053248 2 C s 8 -0.025605 2 C s
Vector 16 Occ=2.000000D+00 E=-9.935488D+00
MO Center= 1.5D+00, 5.5D-02, -2.4D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.992550 9 C s 96 0.053803 9 C s
Vector 17 Occ=2.000000D+00 E=-1.152895D+00
MO Center= 6.0D-01, -5.0D-02, -1.1D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 0.253143 16 N s 117 0.245582 13 N s
166 0.170108 16 N s 177 0.166888 17 O s
192 0.166553 18 O s 121 0.164704 13 N s
132 0.161879 14 O s 147 0.161557 15 O s
196 0.138779 18 O s 151 0.134637 15 O s
Vector 18 Occ=2.000000D+00 E=-1.152790D+00
MO Center= 7.4D-01, -5.8D-02, -1.0D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.251901 13 N s 162 -0.244302 16 N s
121 0.179840 13 N s 166 -0.174741 16 N s
132 0.166713 14 O s 147 0.166654 15 O s
177 -0.161709 17 O s 192 -0.161648 18 O s
136 0.137989 14 O s 151 0.138219 15 O s
Vector 19 Occ=2.000000D+00 E=-1.149811D+00
MO Center= -1.7D+00, 6.3D-02, 2.8D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 0.352802 19 N s 211 0.241781 19 N s
222 0.232204 20 O s 237 0.232214 21 O s
226 0.189926 20 O s 241 0.189934 21 O s
206 -0.164235 19 N s 238 0.129893 21 O px
225 -0.109924 20 O pz 221 -0.105820 20 O s
Vector 20 Occ=2.000000D+00 E=-9.915569D-01
MO Center= 5.8D-01, -5.2D-02, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 0.227033 17 O s 192 -0.227479 18 O s
196 -0.218777 18 O s 132 0.217194 14 O s
147 -0.217573 15 O s 181 0.217696 17 O s
136 0.208306 14 O s 151 -0.209308 15 O s
120 0.189767 13 N pz 163 -0.162208 16 N px
Vector 21 Occ=2.000000D+00 E=-9.914353D-01
MO Center= 7.9D-01, -6.4D-02, -1.0D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -0.227986 15 O s 132 0.226595 14 O s
151 -0.217929 15 O s 192 0.218110 18 O s
136 0.216392 14 O s 177 -0.216731 17 O s
196 0.208427 18 O s 181 -0.206929 17 O s
120 0.198104 13 N pz 163 0.154678 16 N px
Vector 22 Occ=2.000000D+00 E=-9.889579D-01
MO Center= -1.8D+00, 6.4D-02, 2.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.314524 20 O s 241 -0.314517 21 O s
222 0.312688 20 O s 237 -0.312679 21 O s
208 0.277063 19 N px 210 0.171415 19 N pz
221 -0.141331 20 O s 236 0.141327 21 O s
238 -0.128402 21 O px 225 -0.118126 20 O pz
Vector 23 Occ=2.000000D+00 E=-8.677572D-01
MO Center= -3.7D-02, 1.7D-02, 6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.184089 6 C s 81 0.184083 8 C s
19 0.176122 3 C s 66 0.176721 7 C s
4 0.161460 2 C s 34 0.161463 4 C s
55 0.130430 6 C s 85 0.130429 8 C s
23 0.124668 3 C s 50 -0.095545 6 C s
Vector 24 Occ=2.000000D+00 E=-7.922743D-01
MO Center= -3.0D-01, 2.6D-02, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.262839 3 C s 66 -0.192511 7 C s
210 -0.163545 19 N pz 23 0.161279 3 C s
18 -0.131781 3 C s 70 -0.118562 7 C s
211 0.114693 19 N s 51 -0.110243 6 C s
81 -0.110179 8 C s 4 0.101419 2 C s
Vector 25 Occ=2.000000D+00 E=-7.875724D-01
MO Center= 2.2D-01, -4.7D-04, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 0.227566 6 C s 81 -0.227602 8 C s
118 0.179507 13 N px 165 0.151699 16 N pz
4 -0.150202 2 C s 34 0.150226 4 C s
55 0.140981 6 C s 85 -0.141005 8 C s
50 -0.113474 6 C s 80 0.113492 8 C s
Vector 26 Occ=2.000000D+00 E=-7.156034D-01
MO Center= 5.5D-01, 3.2D-02, -8.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.243179 9 C s 100 0.230392 9 C s
66 0.184891 7 C s 70 0.169229 7 C s
95 -0.129479 9 C s 52 0.119523 6 C px
210 -0.116516 19 N pz 211 0.115491 19 N s
118 0.111243 13 N px 84 -0.107061 8 C pz
Vector 27 Occ=2.000000D+00 E=-6.835436D-01
MO Center= -2.2D-01, 3.9D-03, 3.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.187244 19 N s 118 -0.176269 13 N px
210 -0.176037 19 N pz 82 0.171342 8 C px
22 0.164868 3 C pz 121 0.159344 13 N s
166 0.159366 16 N s 54 -0.152938 6 C pz
207 0.151529 19 N s 165 0.148559 16 N pz
Vector 28 Occ=2.000000D+00 E=-6.729269D-01
MO Center= -1.1D-01, -1.8D-03, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 0.235746 2 C s 34 -0.235733 4 C s
8 0.228574 2 C s 38 -0.228560 4 C s
20 0.170184 3 C px 121 -0.166115 13 N s
166 0.166095 16 N s 54 -0.160881 6 C pz
118 0.138837 13 N px 82 -0.134095 8 C px
Vector 29 Occ=2.000000D+00 E=-6.339295D-01
MO Center= 4.8D-01, 3.8D-02, -7.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.277723 9 C s 96 0.246828 9 C s
211 -0.190585 19 N s 66 -0.161304 7 C s
69 -0.159269 7 C pz 52 -0.155859 6 C px
8 0.152001 2 C s 38 0.151996 4 C s
70 -0.147971 7 C s 84 0.133325 8 C pz
Vector 30 Occ=2.000000D+00 E=-5.603076D-01
MO Center= 4.7D-01, 1.3D-02, -7.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.262910 13 N s 166 -0.262942 16 N s
136 -0.239327 14 O s 181 0.239356 17 O s
67 -0.192796 7 C px 151 -0.188926 15 O s
196 0.188960 18 O s 117 0.168860 13 N s
162 -0.168879 16 N s 55 0.163451 6 C s
Vector 31 Occ=2.000000D+00 E=-5.561173D-01
MO Center= -2.1D-01, -6.0D-02, 3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.245063 19 N s 151 0.202812 15 O s
196 0.202795 18 O s 226 -0.197903 20 O s
241 -0.197904 21 O s 121 -0.191504 13 N s
166 -0.191475 16 N s 5 0.180277 2 C px
37 -0.169483 4 C pz 19 -0.159498 3 C s
Vector 32 Occ=2.000000D+00 E=-5.285714D-01
MO Center= -7.9D-01, 5.6D-02, 1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 0.267926 20 O s 241 0.267907 21 O s
211 -0.229247 19 N s 210 -0.187840 19 N pz
238 -0.180942 21 O px 223 0.174538 20 O px
136 0.155377 14 O s 181 0.155380 17 O s
222 0.149058 20 O s 237 0.149051 21 O s
Vector 33 Occ=2.000000D+00 E=-5.211569D-01
MO Center= 2.9D-01, -6.4D-02, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.182495 13 N py 164 -0.181307 16 N py
20 0.162162 3 C px 37 -0.160994 4 C pz
84 -0.159051 8 C pz 120 -0.157113 13 N pz
52 -0.148504 6 C px 5 -0.142092 2 C px
149 0.141442 15 O py 165 0.141936 16 N pz
Vector 34 Occ=2.000000D+00 E=-5.082848D-01
MO Center= 2.6D-01, -2.4D-02, -4.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.246372 13 N py 164 0.233083 16 N py
163 0.182295 16 N px 134 0.157433 14 O py
209 0.157771 19 N py 179 0.156538 17 O py
150 -0.151806 15 O pz 120 -0.144304 13 N pz
193 0.128423 18 O px 123 0.127073 13 N py
Vector 35 Occ=2.000000D+00 E=-5.023807D-01
MO Center= -1.4D+00, 6.7D-02, 2.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.464265 19 N py 213 0.239862 19 N py
239 0.234787 21 O py 224 0.232175 20 O py
21 0.127170 3 C py 243 0.120332 21 O py
228 0.119070 20 O py 163 -0.076876 16 N px
119 -0.063480 13 N py 136 -0.062445 14 O s
Vector 36 Occ=2.000000D+00 E=-4.988375D-01
MO Center= 2.0D-01, 3.4D-03, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.238626 13 N px 165 0.197262 16 N pz
82 -0.182364 8 C px 7 -0.173733 2 C pz
54 -0.169197 6 C pz 136 -0.145861 14 O s
181 0.145777 17 O s 163 0.140696 16 N px
35 -0.133701 4 C px 135 -0.130114 14 O pz
Vector 37 Occ=2.000000D+00 E=-4.932401D-01
MO Center= 6.3D-03, 7.8D-02, -3.5D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.191761 14 O s 181 -0.191766 17 O s
164 0.189273 16 N py 119 0.177950 13 N py
135 -0.172769 14 O pz 118 0.166075 13 N px
178 0.163709 17 O px 5 0.160811 2 C px
23 -0.161262 3 C s 165 -0.141327 16 N pz
Vector 38 Occ=2.000000D+00 E=-4.895362D-01
MO Center= 4.7D-01, -6.8D-02, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.268058 13 N py 164 -0.267578 16 N py
151 0.199313 15 O s 196 -0.199356 18 O s
178 -0.176049 17 O px 136 -0.173739 14 O s
181 0.173760 17 O s 195 0.173177 18 O pz
150 -0.154746 15 O pz 135 -0.148722 14 O pz
Vector 39 Occ=2.000000D+00 E=-4.793924D-01
MO Center= 2.1D-01, -9.7D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.200277 15 O s 196 0.200262 18 O s
120 0.189635 13 N pz 8 -0.163991 2 C s
38 -0.163998 4 C s 35 0.158495 4 C px
7 -0.151314 2 C pz 136 -0.147721 14 O s
181 -0.147734 17 O s 195 -0.148163 18 O pz
Vector 40 Occ=2.000000D+00 E=-4.733613D-01
MO Center= -1.0D+00, 3.5D-02, 1.7D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 -0.275212 20 O s 238 -0.274567 21 O px
241 0.275237 21 O s 208 0.260877 19 N px
225 -0.257074 20 O pz 210 0.161371 19 N pz
120 0.154006 13 N pz 222 -0.138936 20 O s
237 0.138950 21 O s 163 0.137061 16 N px
Vector 41 Occ=2.000000D+00 E=-4.643117D-01
MO Center= 3.4D-01, -3.4D-03, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.186720 7 C s 99 0.166866 9 C pz
120 0.156588 13 N pz 210 0.150071 19 N pz
7 0.147569 2 C pz 151 0.147611 15 O s
196 0.147616 18 O s 136 -0.136915 14 O s
181 -0.136916 17 O s 66 0.130196 7 C s
Vector 42 Occ=2.000000D+00 E=-4.544017D-01
MO Center= -4.0D-02, 4.9D-02, 6.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 0.191141 13 N pz 84 -0.173660 8 C pz
163 0.169027 16 N px 238 0.165345 21 O px
37 -0.163036 4 C pz 67 0.159171 7 C px
41 -0.148986 4 C pz 208 -0.148736 19 N px
52 -0.147773 6 C px 225 0.146011 20 O pz
Vector 43 Occ=2.000000D+00 E=-4.161068D-01
MO Center= 8.9D-01, -8.4D-02, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.320637 9 C py 68 0.247153 7 C py
110 -0.181415 10 H s 102 0.159427 9 C py
53 0.144740 6 C py 83 0.143518 8 C py
72 0.126615 7 C py 111 -0.122905 10 H s
6 0.100042 2 C py 36 0.098241 4 C py
Vector 44 Occ=2.000000D+00 E=-4.034273D-01
MO Center= -1.3D-01, 8.0D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.255157 4 C px 5 0.246389 2 C px
20 -0.237023 3 C px 97 0.171221 9 C px
1 0.166044 1 H s 48 -0.166041 5 H s
7 0.162663 2 C pz 37 0.147625 4 C pz
9 0.146155 2 C px 22 -0.146637 3 C pz
Vector 45 Occ=2.000000D+00 E=-3.878261D-01
MO Center= 6.2D-01, 6.0D-02, -1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.313132 7 C pz 99 -0.286892 9 C pz
84 -0.199646 8 C pz 67 -0.193740 7 C px
7 0.192119 2 C pz 97 0.180810 9 C px
52 0.179215 6 C px 103 -0.157947 9 C pz
35 -0.147976 4 C px 37 0.133773 4 C pz
Vector 46 Occ=2.000000D+00 E=-3.759310D-01
MO Center= 2.9D-01, -7.2D-02, -4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.271213 9 C py 21 -0.228915 3 C py
6 -0.210553 2 C py 36 -0.210489 4 C py
110 -0.175707 10 H s 83 -0.150371 8 C py
53 -0.149190 6 C py 102 0.138799 9 C py
25 -0.129824 3 C py 111 -0.128896 10 H s
Vector 47 Occ=2.000000D+00 E=-3.749190D-01
MO Center= 1.0D+00, 1.6D-01, -1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.308206 9 C px 112 -0.197152 11 H s
114 0.197217 12 H s 99 0.190679 9 C pz
113 -0.159366 11 H s 115 0.159434 12 H s
84 0.152180 8 C pz 101 0.149798 9 C px
35 -0.148029 4 C px 67 -0.136569 7 C px
Vector 48 Occ=2.000000D+00 E=-3.067301D-01
MO Center= -1.5D-01, 3.2D-02, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 0.267811 8 C py 53 -0.266195 6 C py
6 0.247330 2 C py 36 -0.244896 4 C py
10 0.168745 2 C py 40 -0.168152 4 C py
87 0.164602 8 C py 57 -0.163383 6 C py
224 0.153780 20 O py 239 -0.153582 21 O py
Vector 49 Occ=2.000000D+00 E=-3.007223D-01
MO Center= 7.3D-01, -7.7D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.279884 15 O py 134 0.272171 14 O py
179 0.269597 17 O py 194 -0.270655 18 O py
153 -0.196891 15 O py 150 0.190238 15 O pz
198 -0.190935 18 O py 193 -0.189098 18 O px
138 0.188039 14 O py 183 0.185939 17 O py
Vector 50 Occ=2.000000D+00 E=-2.970679D-01
MO Center= 7.3D-01, -5.0D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -0.280230 15 O py 194 0.278217 18 O py
134 0.270547 14 O py 179 -0.264631 17 O py
153 -0.194324 15 O py 198 0.193341 18 O py
135 -0.190756 14 O pz 138 0.189374 14 O py
183 -0.184965 17 O py 178 -0.166403 17 O px
Vector 51 Occ=2.000000D+00 E=-2.951570D-01
MO Center= -1.6D+00, 5.9D-02, 2.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.449064 20 O py 239 -0.449189 21 O py
228 0.312316 20 O py 243 -0.312435 21 O py
83 -0.097818 8 C py 53 0.097004 6 C py
6 -0.075506 2 C py 87 -0.075801 8 C py
57 0.075328 6 C py 36 0.074721 4 C py
Vector 52 Occ=2.000000D+00 E=-2.920989D-01
MO Center= 1.0D-01, -1.1D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.236608 3 C py 68 -0.209736 7 C py
148 -0.196228 15 O px 193 0.161525 18 O px
25 0.146478 3 C py 240 -0.146718 21 O pz
53 -0.143746 6 C py 72 -0.143682 7 C py
83 -0.138493 8 C py 23 -0.137793 3 C s
Vector 53 Occ=2.000000D+00 E=-2.893174D-01
MO Center= -6.2D-02, 1.1D-01, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 0.257662 14 O px 180 -0.257913 17 O pz
21 0.222857 3 C py 137 0.175228 14 O px
184 -0.174283 17 O pz 68 -0.170281 7 C py
148 0.158439 15 O px 25 0.154472 3 C py
195 -0.154220 18 O pz 240 0.154379 21 O pz
Vector 54 Occ=2.000000D+00 E=-2.790592D-01
MO Center= -1.1D+00, 1.2D-01, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.328600 21 O pz 225 0.287224 20 O pz
23 0.260414 3 C s 244 0.225766 21 O pz
223 -0.223952 20 O px 133 -0.203095 14 O px
229 0.201527 20 O pz 180 0.192385 17 O pz
22 0.169591 3 C pz 238 -0.157111 21 O px
Vector 55 Occ=2.000000D+00 E=-2.773497D-01
MO Center= 6.6D-01, -1.1D-01, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
148 0.305305 15 O px 133 0.274552 14 O px
180 0.234716 17 O pz 193 0.228850 18 O px
195 0.226864 18 O pz 152 0.217512 15 O px
137 0.193991 14 O px 82 0.167275 8 C px
199 0.166096 18 O pz 184 0.164164 17 O pz
Vector 56 Occ=2.000000D+00 E=-2.638554D-01
MO Center= 6.8D-01, -2.0D-01, -1.1D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 -0.294028 18 O px 148 0.285084 15 O px
180 0.245518 17 O pz 197 -0.201883 18 O px
133 -0.199494 14 O px 150 0.196153 15 O pz
152 0.191996 15 O px 184 0.164176 17 O pz
195 -0.162012 18 O pz 68 -0.141840 7 C py
Vector 57 Occ=2.000000D+00 E=-2.635574D-01
MO Center= -1.7D+00, 6.6D-02, 2.8D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
240 0.469765 21 O pz 223 0.450553 20 O px
244 0.315954 21 O pz 227 0.308137 20 O px
225 -0.149880 20 O pz 8 -0.127868 2 C s
38 0.127348 4 C s 88 0.120589 8 C pz
41 -0.103808 4 C pz 9 -0.095636 2 C px
Vector 58 Occ=2.000000D+00 E=-2.582686D-01
MO Center= 5.5D-01, 2.3D-02, -8.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.301089 17 O pz 133 0.271909 14 O px
193 -0.257819 18 O px 148 -0.214177 15 O px
184 0.203651 17 O pz 150 -0.189820 15 O pz
137 0.182492 14 O px 197 -0.174206 18 O px
134 -0.173201 14 O py 179 0.157814 17 O py
Vector 59 Occ=0.000000D+00 E=-1.509110D-01
MO Center= -5.1D-01, 2.2D-02, 8.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.304091 7 C py 209 0.304032 19 N py
72 0.281678 7 C py 224 -0.266028 20 O py
239 -0.266174 21 O py 228 -0.221619 20 O py
243 -0.221710 21 O py 213 0.213336 19 N py
25 0.182366 3 C py 10 -0.161974 2 C py
Vector 60 Occ=0.000000D+00 E=-1.483140D-01
MO Center= 3.2D-01, -3.7D-02, -5.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -0.251343 4 C py 6 0.249210 2 C py
10 0.250257 2 C py 36 -0.249264 4 C py
119 -0.232740 13 N py 164 0.227670 16 N py
149 0.201827 15 O py 194 -0.200017 18 O py
134 0.190461 14 O py 179 -0.185278 17 O py
Vector 61 Occ=0.000000D+00 E=-1.358594D-01
MO Center= -5.5D-02, -1.4D-02, 8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 0.274061 19 N py 119 0.255009 13 N py
164 0.250254 16 N py 224 -0.214766 20 O py
239 -0.214474 21 O py 123 0.209858 13 N py
168 0.207876 16 N py 213 0.204441 19 N py
149 -0.195964 15 O py 70 -0.194838 7 C s
Vector 62 Occ=0.000000D+00 E=-7.380414D-02
MO Center= 2.2D-01, 8.1D-03, -3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.352314 6 C py 87 -0.350876 8 C py
53 0.323491 6 C py 83 -0.323452 8 C py
10 0.296183 2 C py 40 -0.293668 4 C py
6 0.237041 2 C py 36 -0.236097 4 C py
119 0.232392 13 N py 164 -0.226451 16 N py
Vector 63 Occ=0.000000D+00 E=-6.526281D-02
MO Center= -3.6D-01, 1.8D-03, 5.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.371511 3 C py 209 -0.355226 19 N py
21 0.342831 3 C py 72 0.335698 7 C py
68 0.303999 7 C py 213 -0.285653 19 N py
57 -0.218566 6 C py 87 -0.216083 8 C py
53 -0.207438 6 C py 83 -0.205385 8 C py
Vector 64 Occ=0.000000D+00 E= 9.179047D-03
MO Center= -8.3D-02, 3.3D-02, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.773477 13 N s 166 0.773494 16 N s
211 0.674060 19 N s 55 -0.589468 6 C s
85 -0.589432 8 C s 2 0.525341 1 H s
49 0.525363 5 H s 100 0.485135 9 C s
23 -0.425115 3 C s 86 -0.333516 8 C px
Vector 65 Occ=0.000000D+00 E= 4.927301D-02
MO Center= -2.8D-02, -5.7D-02, 4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.497874 10 H s 25 -0.488242 3 C py
10 0.448562 2 C py 40 0.445474 4 C py
87 -0.374230 8 C py 57 -0.368562 6 C py
21 -0.347994 3 C py 102 0.296849 9 C py
6 0.294859 2 C py 36 0.294491 4 C py
Vector 66 Occ=0.000000D+00 E= 6.342830D-02
MO Center= 2.4D-01, 6.6D-02, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.814407 13 N s 166 -0.813937 16 N s
2 0.727596 1 H s 49 -0.728438 5 H s
113 -0.552108 11 H s 115 0.551202 12 H s
9 -0.379196 2 C px 39 -0.380377 4 C px
101 -0.370907 9 C px 86 -0.338494 8 C px
Vector 67 Occ=0.000000D+00 E= 6.474274D-02
MO Center= -1.8D-02, 7.7D-02, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.142975 9 C s 211 -0.898767 19 N s
58 0.547252 6 C pz 2 -0.539561 1 H s
49 -0.538447 5 H s 11 0.486870 2 C pz
113 -0.482162 11 H s 115 -0.483198 12 H s
86 -0.475118 8 C px 39 -0.406736 4 C px
Vector 68 Occ=0.000000D+00 E= 8.473777D-02
MO Center= 1.3D+00, -1.6D-01, -2.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.865200 9 C s 111 -1.247152 10 H s
113 -0.815654 11 H s 115 -0.816008 12 H s
121 -0.586900 13 N s 166 -0.587234 16 N s
70 -0.488111 7 C s 103 -0.464231 9 C pz
211 0.381285 19 N s 101 0.274187 9 C px
Vector 69 Occ=0.000000D+00 E= 1.066155D-01
MO Center= 1.2D+00, 3.3D-01, -1.8D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 1.196807 11 H s 115 -1.196394 12 H s
101 0.894249 9 C px 55 0.776662 6 C s
85 -0.776684 8 C s 103 0.553233 9 C pz
121 0.542919 13 N s 166 -0.542559 16 N s
11 -0.317619 2 C pz 97 0.287491 9 C px
Vector 70 Occ=0.000000D+00 E= 1.162816D-01
MO Center= -6.8D-01, 6.2D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.302154 1 H s 49 1.302259 5 H s
39 1.068309 4 C px 26 1.040943 3 C pz
211 -0.991822 19 N s 11 -0.900429 2 C pz
73 0.761657 7 C pz 86 0.700759 8 C px
24 -0.642875 3 C px 100 0.624102 9 C s
Vector 71 Occ=0.000000D+00 E= 1.288408D-01
MO Center= 1.3D+00, -2.1D-01, -2.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 1.308249 10 H s 102 1.172050 9 C py
113 -0.886742 11 H s 115 -0.887028 12 H s
70 0.743503 7 C s 98 0.414282 9 C py
72 -0.374655 7 C py 23 0.355027 3 C s
8 -0.281284 2 C s 38 -0.281259 4 C s
Vector 72 Occ=0.000000D+00 E= 1.351613D-01
MO Center= -3.6D-01, 6.0D-02, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.206687 1 H s 49 -1.206573 5 H s
8 -1.103065 2 C s 38 1.103184 4 C s
55 -0.771121 6 C s 85 0.771250 8 C s
121 -0.769790 13 N s 166 0.769806 16 N s
39 -0.580824 4 C px 9 -0.433132 2 C px
Vector 73 Occ=0.000000D+00 E= 1.518293D-01
MO Center= 5.6D-01, 4.9D-02, -9.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.886203 7 C s 23 1.495845 3 C s
103 -0.957160 9 C pz 100 -0.872582 9 C s
55 -0.782034 6 C s 85 -0.781904 8 C s
41 -0.612045 4 C pz 111 -0.596172 10 H s
101 0.574900 9 C px 9 0.559535 2 C px
Vector 74 Occ=0.000000D+00 E= 1.804286D-01
MO Center= 3.2D-01, 1.6D-02, -5.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 0.837737 13 N s 166 -0.838046 16 N s
122 0.720328 13 N px 136 -0.682998 14 O s
181 0.683095 17 O s 24 0.658830 3 C px
8 -0.538900 2 C s 38 0.538704 4 C s
169 0.538616 16 N pz 167 0.521981 16 N px
Vector 75 Occ=0.000000D+00 E= 1.836107D-01
MO Center= -1.5D+00, 6.9D-02, 2.4D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.165021 19 N s 214 0.983116 19 N pz
70 0.909051 7 C s 226 -0.850108 20 O s
241 -0.850189 21 O s 26 0.775407 3 C pz
242 -0.612996 21 O px 212 -0.607095 19 N px
227 0.532576 20 O px 9 -0.500272 2 C px
Vector 76 Occ=0.000000D+00 E= 1.928113D-01
MO Center= 8.0D-01, -2.5D-02, -1.3D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.108509 9 C s 122 0.733729 13 N px
8 0.727801 2 C s 38 0.728271 4 C s
121 0.707527 13 N s 166 0.706905 16 N s
58 -0.655124 6 C pz 169 -0.654361 16 N pz
151 -0.617044 15 O s 196 -0.616922 18 O s
Vector 77 Occ=0.000000D+00 E= 2.025854D-01
MO Center= -1.8D-01, 8.8D-02, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.153336 2 C pz 58 -1.119521 6 C pz
55 -1.101495 6 C s 85 1.101318 8 C s
86 -1.069683 8 C px 39 0.937756 4 C px
41 -0.698972 4 C pz 8 -0.693929 2 C s
38 0.693523 4 C s 2 -0.678321 1 H s
Vector 78 Occ=0.000000D+00 E= 2.107133D-01
MO Center= 3.6D-01, 1.9D-02, -5.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.846675 7 C pz 100 1.697824 9 C s
23 1.599561 3 C s 103 1.261596 9 C pz
71 -1.140237 7 C px 55 -1.009416 6 C s
85 -1.009883 8 C s 86 0.949526 8 C px
58 -0.911391 6 C pz 9 0.900993 2 C px
Vector 79 Occ=0.000000D+00 E= 2.400382D-01
MO Center= 2.1D-01, 2.1D-02, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.170029 6 C s 85 -2.169332 8 C s
71 1.228771 7 C px 41 0.850271 4 C pz
24 0.798451 3 C px 73 0.760304 7 C pz
9 0.650667 2 C px 101 -0.636870 9 C px
11 -0.598635 2 C pz 113 -0.558217 11 H s
Vector 80 Occ=0.000000D+00 E= 2.518741D-01
MO Center= -1.9D-03, 4.8D-03, 4.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.893588 3 C s 55 -1.068405 6 C s
85 -1.069624 8 C s 41 -0.993702 4 C pz
9 0.843572 2 C px 70 -0.744761 7 C s
88 -0.698392 8 C pz 56 0.681723 6 C px
167 0.610028 16 N px 136 0.592695 14 O s
Vector 81 Occ=0.000000D+00 E= 2.634957D-01
MO Center= -6.7D-02, -1.0D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.832368 13 N pz 212 -0.813337 19 N px
167 0.705984 16 N px 136 -0.680714 14 O s
181 0.681087 17 O s 151 0.641971 15 O s
196 -0.642185 18 O s 226 0.636282 20 O s
241 -0.636388 21 O s 168 -0.573837 16 N py
Vector 82 Occ=0.000000D+00 E= 3.553986D-01
MO Center= 3.2D-01, 5.9D-02, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.572374 2 C s 38 3.554391 4 C s
23 -2.958368 3 C s 55 -2.869633 6 C s
85 -2.873819 8 C s 39 2.679666 4 C px
86 2.646750 8 C px 73 2.614705 7 C pz
58 -2.571053 6 C pz 26 2.464938 3 C pz
Vector 83 Occ=0.000000D+00 E= 3.556684D-01
MO Center= -1.6D-01, 8.3D-02, 2.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.403518 4 C pz 9 3.118985 2 C px
24 3.101013 3 C px 88 -2.930936 8 C pz
71 -2.820962 7 C px 56 -2.708611 6 C px
26 1.964324 3 C pz 73 -1.698198 7 C pz
11 -1.367850 2 C pz 58 1.099319 6 C pz
Vector 84 Occ=0.000000D+00 E= 3.666117D-01
MO Center= 3.2D-01, -3.9D-03, -5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.445444 7 C s 56 -2.215384 6 C px
73 1.937754 7 C pz 88 1.819326 8 C pz
23 -1.505182 3 C s 86 1.345729 8 C px
71 -1.203296 7 C px 169 -0.935298 16 N pz
9 -0.915712 2 C px 124 -0.891500 13 N pz
Vector 85 Occ=0.000000D+00 E= 3.718212D-01
MO Center= -5.4D-01, 1.2D-02, 8.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.493330 2 C s 38 -2.492845 4 C s
88 -1.431444 8 C pz 24 -1.345556 3 C px
58 1.351872 6 C pz 71 -1.332275 7 C px
212 1.053417 19 N px 56 -0.920002 6 C px
26 -0.832097 3 C pz 39 -0.832113 4 C px
Vector 86 Occ=0.000000D+00 E= 4.150060D-01
MO Center= 9.4D-03, -1.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.411219 7 C py 6 0.408870 2 C py
36 0.408757 4 C py 53 0.392402 6 C py
83 0.392915 8 C py 21 0.359596 3 C py
70 0.344702 7 C s 40 -0.306183 4 C py
87 -0.306028 8 C py 10 -0.301027 2 C py
Vector 87 Occ=0.000000D+00 E= 4.258861D-01
MO Center= 3.6D-02, 2.1D-01, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.029080 7 C s 73 0.566671 7 C pz
55 0.531543 6 C s 85 0.531591 8 C s
122 0.523066 13 N px 23 0.500268 3 C s
86 0.502096 8 C px 169 -0.495201 16 N pz
51 -0.490151 6 C s 81 -0.490155 8 C s
Vector 88 Occ=0.000000D+00 E= 4.331806D-01
MO Center= 6.4D-01, -1.3D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 -1.289580 8 C px 55 1.226252 6 C s
58 -1.232125 6 C pz 85 -1.227339 8 C s
122 -1.065907 13 N px 169 -0.902581 16 N pz
167 -0.582465 16 N px 101 -0.440968 9 C px
56 -0.428895 6 C px 71 0.408450 7 C px
Vector 89 Occ=0.000000D+00 E= 4.365075D-01
MO Center= -8.0D-01, -8.6D-04, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.784764 3 C pz 214 1.256343 19 N pz
24 -1.104332 3 C px 23 0.894830 3 C s
8 0.856551 2 C s 38 0.855939 4 C s
212 -0.776587 19 N px 55 -0.673058 6 C s
85 -0.671364 8 C s 39 0.624167 4 C px
Vector 90 Occ=0.000000D+00 E= 4.602047D-01
MO Center= 4.8D-01, 1.6D-01, -7.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.849346 9 C py 98 -0.419542 9 C py
21 0.388081 3 C py 68 -0.348908 7 C py
10 -0.317414 2 C py 110 0.311654 10 H s
36 0.304531 4 C py 40 -0.305085 4 C py
6 0.301652 2 C py 25 -0.289885 3 C py
Vector 91 Occ=0.000000D+00 E= 4.738999D-01
MO Center= 3.6D-01, -6.6D-02, -5.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.106338 2 C s 38 1.106342 4 C s
11 -0.988295 2 C pz 55 -0.962285 6 C s
85 -0.962132 8 C s 39 0.841040 4 C px
70 0.817419 7 C s 86 0.812050 8 C px
26 0.764068 3 C pz 58 -0.694609 6 C pz
Vector 92 Occ=0.000000D+00 E= 4.856037D-01
MO Center= -1.1D-01, -2.2D-02, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.589470 2 C py 40 -0.589653 4 C py
6 -0.530634 2 C py 36 0.528193 4 C py
53 0.377669 6 C py 83 -0.375327 8 C py
168 -0.351172 16 N py 123 0.337775 13 N py
88 -0.324105 8 C pz 58 0.300370 6 C pz
Vector 93 Occ=0.000000D+00 E= 5.066347D-01
MO Center= 1.7D-01, -1.2D-02, -2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.502653 6 C px 88 1.319335 8 C pz
9 -1.010331 2 C px 41 -0.942977 4 C pz
71 0.915651 7 C px 101 -0.829320 9 C px
24 -0.752197 3 C px 86 0.745603 8 C px
8 0.671825 2 C s 38 -0.671676 4 C s
Vector 94 Occ=0.000000D+00 E= 5.312012D-01
MO Center= -7.4D-02, -5.6D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.006533 3 C s 55 0.766361 6 C s
85 0.766717 8 C s 70 -0.716586 7 C s
8 -0.536673 2 C s 38 -0.537054 4 C s
82 -0.499282 8 C px 54 0.455720 6 C pz
22 -0.443548 3 C pz 102 -0.360877 9 C py
Vector 95 Occ=0.000000D+00 E= 5.358654D-01
MO Center= -3.5D-01, 1.8D-01, 5.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.472301 7 C px 88 1.178441 8 C pz
56 1.094961 6 C px 24 -0.914172 3 C px
73 0.910957 7 C pz 101 -0.748915 9 C px
9 -0.592156 2 C px 41 -0.577105 4 C pz
26 -0.565589 3 C pz 37 -0.461205 4 C pz
Vector 96 Occ=0.000000D+00 E= 5.385518D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.721020 9 C py 25 0.537169 3 C py
57 -0.484747 6 C py 87 -0.480516 8 C py
21 -0.477494 3 C py 23 0.417804 3 C s
213 0.410883 19 N py 209 -0.393727 19 N py
83 0.356563 8 C py 70 -0.352091 7 C s
Vector 97 Occ=0.000000D+00 E= 5.564526D-01
MO Center= 7.3D-02, -8.4D-03, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.676495 2 C py 40 -0.665009 4 C py
55 -0.641288 6 C s 85 0.641216 8 C s
87 -0.633945 8 C py 57 0.621234 6 C py
71 -0.415802 7 C px 36 0.401867 4 C py
53 -0.395340 6 C py 6 -0.391439 2 C py
Vector 98 Occ=0.000000D+00 E= 5.717563D-01
MO Center= 2.0D-01, 5.3D-02, -3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.926596 3 C py 168 -0.917184 16 N py
123 -0.882497 13 N py 10 -0.728801 2 C py
40 -0.718711 4 C py 124 -0.666894 13 N pz
70 0.628663 7 C s 72 0.600780 7 C py
167 0.578685 16 N px 151 -0.546990 15 O s
Vector 99 Occ=0.000000D+00 E= 6.063876D-01
MO Center= 8.4D-01, -4.1D-01, -1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.606038 7 C px 56 1.673010 6 C px
101 -1.679572 9 C px 73 1.610856 7 C pz
88 1.568726 8 C pz 55 1.191603 6 C s
85 -1.196604 8 C s 103 -1.037204 9 C pz
9 -0.905817 2 C px 24 -0.895887 3 C px
Vector 100 Occ=0.000000D+00 E= 6.084548D-01
MO Center= 1.5D-01, 4.0D-02, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.611558 3 C s 41 -1.235293 4 C pz
70 -1.225181 7 C s 9 1.151534 2 C px
56 1.066246 6 C px 169 0.935927 16 N pz
122 -0.928301 13 N px 88 -0.897999 8 C pz
214 0.700444 19 N pz 55 -0.693200 6 C s
Vector 101 Occ=0.000000D+00 E= 6.276254D-01
MO Center= 5.1D-01, 6.0D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 -1.001101 13 N px 24 0.938315 3 C px
71 0.852461 7 C px 58 -0.826641 6 C pz
167 -0.818325 16 N px 9 0.766826 2 C px
86 -0.732816 8 C px 169 -0.697132 16 N pz
41 0.654473 4 C pz 55 0.630331 6 C s
Vector 102 Occ=0.000000D+00 E= 6.302599D-01
MO Center= -9.5D-02, 9.6D-02, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.341395 7 C s 88 0.976480 8 C pz
56 -0.947823 6 C px 102 0.810981 9 C py
55 0.749578 6 C s 85 0.749105 8 C s
168 -0.729827 16 N py 8 -0.710537 2 C s
38 -0.710077 4 C s 123 -0.712135 13 N py
Vector 103 Occ=0.000000D+00 E= 6.335843D-01
MO Center= -5.9D-01, -4.7D-02, 9.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.820870 19 N pz 211 0.792621 19 N s
103 -0.688535 9 C pz 73 -0.623003 7 C pz
11 -0.618396 2 C pz 39 0.574823 4 C px
70 0.512588 7 C s 212 -0.513698 19 N px
26 0.435514 3 C pz 88 -0.435479 8 C pz
Vector 104 Occ=0.000000D+00 E= 6.529363D-01
MO Center= 7.4D-01, -3.8D-02, -1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 1.579105 7 C pz 103 1.245176 9 C pz
71 -0.982610 7 C px 101 -0.772430 9 C px
56 -0.762517 6 C px 88 0.756184 8 C pz
55 -0.702933 6 C s 85 -0.702487 8 C s
211 0.538357 19 N s 66 0.524247 7 C s
Vector 105 Occ=0.000000D+00 E= 6.862783D-01
MO Center= -3.8D-01, -5.2D-02, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.804854 2 C s 24 -1.795820 3 C px
38 -1.803923 4 C s 212 1.666447 19 N px
39 -1.335759 4 C px 58 1.327079 6 C pz
124 1.268856 13 N pz 26 -1.110546 3 C pz
88 -1.096678 8 C pz 167 1.060888 16 N px
Vector 106 Occ=0.000000D+00 E= 6.914660D-01
MO Center= -2.1D-01, 2.7D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.706609 7 C s 88 2.514794 8 C pz
56 -2.432124 6 C px 124 -1.652769 13 N pz
8 -1.603784 2 C s 38 -1.603736 4 C s
211 1.414312 19 N s 167 1.336649 16 N px
11 1.300212 2 C pz 41 1.245570 4 C pz
Vector 107 Occ=0.000000D+00 E= 6.997834D-01
MO Center= -4.5D-01, 5.3D-02, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.081862 3 C px 212 -1.666338 19 N px
26 1.288832 3 C pz 9 1.114602 2 C px
214 -1.030880 19 N pz 41 0.959035 4 C pz
8 -0.942100 2 C s 38 0.943567 4 C s
168 -0.937029 16 N py 123 0.922069 13 N py
Vector 108 Occ=0.000000D+00 E= 7.045774D-01
MO Center= -2.2D-01, -5.5D-02, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.382222 3 C py 72 -1.294535 7 C py
23 -1.166998 3 C s 40 -0.903634 4 C py
57 0.905353 6 C py 10 -0.876254 2 C py
87 0.864093 8 C py 70 0.723357 7 C s
41 0.717630 4 C pz 102 0.695214 9 C py
Vector 109 Occ=0.000000D+00 E= 7.141078D-01
MO Center= -4.1D-02, -1.1D-01, 5.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.885800 7 C py 87 0.862821 8 C py
57 0.839697 6 C py 102 0.773463 9 C py
213 0.720739 19 N py 55 0.644672 6 C s
85 0.644634 8 C s 111 0.614356 10 H s
25 -0.596752 3 C py 11 0.545222 2 C pz
Vector 110 Occ=0.000000D+00 E= 7.182940D-01
MO Center= 1.7D-01, 1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 -1.669474 8 C pz 24 1.571369 3 C px
56 -1.485314 6 C px 41 1.153508 4 C pz
11 -1.012401 2 C pz 26 0.983568 3 C pz
124 0.971880 13 N pz 85 -0.912313 8 C s
55 0.894907 6 C s 58 0.805377 6 C pz
Vector 111 Occ=0.000000D+00 E= 7.191427D-01
MO Center= -7.3D-01, 4.6D-02, 1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.618505 3 C s 39 -2.724809 4 C px
11 2.099288 2 C pz 86 -1.999672 8 C px
70 -1.878878 7 C s 9 1.863230 2 C px
73 -1.847946 7 C pz 55 1.652715 6 C s
85 1.642249 8 C s 58 1.576069 6 C pz
Vector 112 Occ=0.000000D+00 E= 7.336195D-01
MO Center= 4.8D-01, -7.4D-03, -7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.208264 6 C s 85 -2.209135 8 C s
71 1.767778 7 C px 8 -1.575864 2 C s
38 1.576259 4 C s 88 1.394933 8 C pz
24 1.129199 3 C px 124 -1.100923 13 N pz
73 1.094526 7 C pz 56 1.047103 6 C px
Vector 113 Occ=0.000000D+00 E= 7.576627D-01
MO Center= 8.9D-01, -4.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.530908 6 C s 85 1.528557 8 C s
11 1.253746 2 C pz 39 -1.094922 4 C px
26 -1.069382 3 C pz 211 0.915614 19 N s
70 -0.884709 7 C s 102 -0.830861 9 C py
124 0.816043 13 N pz 111 -0.773779 10 H s
Vector 114 Occ=0.000000D+00 E= 7.599958D-01
MO Center= -5.0D-01, 1.1D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719886 2 C px 55 1.703588 6 C s
85 -1.705166 8 C s 212 1.306298 19 N px
41 1.286751 4 C pz 121 1.272934 13 N s
166 -1.272337 16 N s 39 1.255993 4 C px
2 -1.153922 1 H s 49 1.154644 5 H s
Vector 115 Occ=0.000000D+00 E= 7.863622D-01
MO Center= 6.8D-02, 1.4D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.237405 2 C pz 55 2.199492 6 C s
85 2.199683 8 C s 39 -2.150510 4 C px
26 -1.788965 3 C pz 211 1.422858 19 N s
2 -1.258173 1 H s 49 -1.258252 5 H s
86 -1.227438 8 C px 58 1.189911 6 C pz
Vector 116 Occ=0.000000D+00 E= 7.991921D-01
MO Center= 6.1D-01, -4.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 0.792672 3 C px 55 0.685189 6 C s
85 -0.683984 8 C s 121 -0.663096 13 N s
166 0.664279 16 N s 11 -0.579899 2 C pz
183 0.553032 17 O py 153 0.548217 15 O py
198 -0.546536 18 O py 138 -0.520799 14 O py
Vector 117 Occ=0.000000D+00 E= 8.115635D-01
MO Center= 3.3D-01, -9.5D-02, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.763162 3 C s 39 -1.661120 4 C px
86 -1.638031 8 C px 73 -1.571159 7 C pz
11 1.314326 2 C pz 58 1.269526 6 C pz
56 1.201517 6 C px 70 -1.176394 7 C s
26 -1.157171 3 C pz 9 1.065257 2 C px
Vector 118 Occ=0.000000D+00 E= 8.236923D-01
MO Center= 7.3D-02, 3.0D-02, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.919050 3 C s 70 -1.846993 7 C s
56 1.249279 6 C px 88 -1.225875 8 C pz
9 1.029092 2 C px 41 -0.949699 4 C pz
111 0.879700 10 H s 73 -0.701595 7 C pz
211 0.608983 19 N s 242 -0.559601 21 O px
Vector 119 Occ=0.000000D+00 E= 8.436587D-01
MO Center= 5.9D-01, 1.2D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.142417 3 C px 55 1.921022 6 C s
85 -1.921162 8 C s 41 1.747613 4 C pz
9 1.651020 2 C px 26 1.325544 3 C pz
8 -1.302474 2 C s 38 1.302084 4 C s
124 -1.014603 13 N pz 167 -0.943327 16 N px
Vector 120 Occ=0.000000D+00 E= 8.574048D-01
MO Center= 1.9D-01, -8.2D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.652157 7 C s 100 -1.554468 9 C s
23 -1.213432 3 C s 88 0.927798 8 C pz
8 -0.850729 2 C s 38 -0.850437 4 C s
58 0.820308 6 C pz 41 0.636912 4 C pz
56 -0.639998 6 C px 66 -0.622225 7 C s
Vector 121 Occ=0.000000D+00 E= 8.641695D-01
MO Center= -1.3D+00, 6.6D-02, 2.1D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 0.709540 20 O py 243 -0.708479 21 O py
224 -0.580547 20 O py 239 0.579915 21 O py
55 0.330800 6 C s 85 -0.331457 8 C s
123 0.331901 13 N py 88 -0.325554 8 C pz
168 -0.325763 16 N py 56 -0.295482 6 C px
Vector 122 Occ=0.000000D+00 E= 8.774855D-01
MO Center= 2.9D-01, 6.1D-02, -4.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.349788 2 C s 38 -1.341786 4 C s
56 -0.839912 6 C px 88 -0.781500 8 C pz
71 -0.644578 7 C px 4 -0.636394 2 C s
34 0.638629 4 C s 121 -0.531141 13 N s
166 0.531263 16 N s 113 0.515916 11 H s
Vector 123 Occ=0.000000D+00 E= 8.785027D-01
MO Center= 5.2D-01, -1.4D-01, -8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.191892 7 C s 100 -1.101615 9 C s
124 -1.091964 13 N pz 23 1.068866 3 C s
136 0.914313 14 O s 168 -0.916686 16 N py
181 0.910085 17 O s 167 0.903708 16 N px
123 -0.873392 13 N py 88 0.848490 8 C pz
Vector 124 Occ=0.000000D+00 E= 8.914697D-01
MO Center= 2.1D-01, -1.2D-02, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.215301 8 C pz 56 1.770790 6 C px
71 1.692627 7 C px 58 -1.354843 6 C pz
8 -1.207128 2 C s 38 1.206525 4 C s
11 1.092859 2 C pz 73 1.046472 7 C pz
124 -0.990311 13 N pz 168 0.987237 16 N py
Vector 125 Occ=0.000000D+00 E= 8.920179D-01
MO Center= 8.0D-01, -6.6D-02, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.221590 3 C s 100 1.132723 9 C s
9 0.927984 2 C px 70 0.865414 7 C s
41 -0.834700 4 C pz 113 -0.811082 11 H s
115 -0.815115 12 H s 136 0.628973 14 O s
181 0.620374 17 O s 103 -0.611610 9 C pz
Vector 126 Occ=0.000000D+00 E= 9.118969D-01
MO Center= -7.9D-01, 1.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.641618 19 N s 23 1.366026 3 C s
85 -0.932099 8 C s 41 -0.923025 4 C pz
55 -0.920661 6 C s 241 -0.823925 21 O s
226 -0.819519 20 O s 9 0.751937 2 C px
73 0.689100 7 C pz 227 0.599238 20 O px
Vector 127 Occ=0.000000D+00 E= 9.125838D-01
MO Center= -1.4D-01, 1.2D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 3.022228 7 C px 88 2.738024 8 C pz
56 2.133533 6 C px 58 -1.860424 6 C pz
73 1.865122 7 C pz 11 1.595096 2 C pz
41 -1.570966 4 C pz 24 -1.161631 3 C px
55 1.138065 6 C s 85 -1.128888 8 C s
Vector 128 Occ=0.000000D+00 E= 9.220212D-01
MO Center= -1.6D+00, -4.2D-03, 2.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 1.152540 19 N py 243 -0.938051 21 O py
228 -0.921884 20 O py 55 0.717040 6 C s
85 0.716679 8 C s 11 0.613920 2 C pz
239 0.534071 21 O py 224 0.528913 20 O py
25 -0.494468 3 C py 39 -0.485152 4 C px
Vector 129 Occ=0.000000D+00 E= 9.599528D-01
MO Center= 3.5D-01, 2.4D-01, -5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.382729 9 C s 11 -0.999460 2 C pz
39 0.932614 4 C px 214 0.795138 19 N pz
124 0.748045 13 N pz 55 -0.719615 6 C s
85 -0.719188 8 C s 121 -0.693608 13 N s
151 0.696839 15 O s 166 -0.693139 16 N s
Vector 130 Occ=0.000000D+00 E= 9.817076D-01
MO Center= -4.8D-01, 1.7D-01, 7.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.917262 7 C s 86 1.629639 8 C px
39 1.595196 4 C px 26 1.451201 3 C pz
73 1.430797 7 C pz 11 -1.315963 2 C pz
58 -1.259838 6 C pz 100 -1.232010 9 C s
55 -1.219528 6 C s 85 -1.221345 8 C s
Vector 131 Occ=0.000000D+00 E= 9.909871D-01
MO Center= 3.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.107666 9 C s 122 0.973723 13 N px
169 -0.789163 16 N pz 226 0.783030 20 O s
241 0.783649 21 O s 11 0.774429 2 C pz
96 -0.766146 9 C s 214 -0.755189 19 N pz
39 -0.692638 4 C px 113 -0.653635 11 H s
Vector 132 Occ=0.000000D+00 E= 9.937835D-01
MO Center= 4.7D-01, -1.3D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.774563 6 C s 85 -2.771513 8 C s
71 2.011150 7 C px 73 1.242430 7 C pz
88 0.827016 8 C pz 58 -0.719385 6 C pz
51 -0.594727 6 C s 81 0.595610 8 C s
56 0.563056 6 C px 9 0.539524 2 C px
Vector 133 Occ=0.000000D+00 E= 1.002668D+00
MO Center= -2.3D-01, 2.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.508435 2 C pz 8 1.485964 2 C s
38 -1.485386 4 C s 55 -1.362186 6 C s
85 1.362048 8 C s 39 1.223758 4 C px
2 -1.183276 1 H s 49 1.183066 5 H s
24 -1.153661 3 C px 41 -0.927650 4 C pz
Vector 134 Occ=0.000000D+00 E= 1.022526D+00
MO Center= 4.3D-01, -1.1D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.463558 8 C pz 56 2.043324 6 C px
71 1.612389 7 C px 58 -1.407163 6 C pz
121 1.398802 13 N s 166 -1.397172 16 N s
8 -1.167246 2 C s 38 1.170745 4 C s
151 -1.060012 15 O s 196 1.059847 18 O s
Vector 135 Occ=0.000000D+00 E= 1.027016D+00
MO Center= 7.2D-01, -3.1D-01, -1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.463322 3 C s 39 -1.098015 4 C px
58 1.085576 6 C pz 9 0.986322 2 C px
100 -0.980210 9 C s 86 -0.941799 8 C px
8 -0.800949 2 C s 38 -0.796967 4 C s
70 0.785597 7 C s 11 0.731816 2 C pz
Vector 136 Occ=0.000000D+00 E= 1.038312D+00
MO Center= 5.1D-01, -1.2D-02, -8.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 2.622503 9 C s 73 2.263816 7 C pz
56 -1.807890 6 C px 23 -1.783540 3 C s
71 -1.435663 7 C px 86 1.403082 8 C px
88 1.347335 8 C pz 70 1.234044 7 C s
169 -0.928602 16 N pz 102 0.831848 9 C py
Vector 137 Occ=0.000000D+00 E= 1.046020D+00
MO Center= 7.9D-02, 6.1D-02, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 2.532615 8 C pz 71 2.511871 7 C px
56 2.110360 6 C px 8 -1.906258 2 C s
38 1.906043 4 C s 73 1.558383 7 C pz
58 -1.417506 6 C pz 169 1.074211 16 N pz
122 1.013954 13 N px 41 -0.849561 4 C pz
Vector 138 Occ=0.000000D+00 E= 1.065205D+00
MO Center= 4.0D-01, -1.9D-01, -6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.443776 2 C s 38 -1.449063 4 C s
121 1.359232 13 N s 166 -1.356477 16 N s
167 1.092181 16 N px 55 1.015038 6 C s
85 -1.014363 8 C s 136 -1.003017 14 O s
181 1.002940 17 O s 71 0.959971 7 C px
Vector 139 Occ=0.000000D+00 E= 1.086777D+00
MO Center= 5.1D-01, -8.9D-02, -8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.219099 7 C s 8 -3.324305 2 C s
38 -3.325078 4 C s 88 2.914451 8 C pz
56 -2.373922 6 C px 58 1.775556 6 C pz
23 1.646632 3 C s 73 -1.242147 7 C pz
100 -1.239942 9 C s 121 1.194328 13 N s
Vector 140 Occ=0.000000D+00 E= 1.089587D+00
MO Center= -7.8D-02, -6.4D-02, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 1.116967 13 N s 166 -1.115251 16 N s
86 -0.873011 8 C px 58 -0.860001 6 C pz
8 -0.717805 2 C s 38 0.708959 4 C s
151 -0.671902 15 O s 196 0.668394 18 O s
41 0.648084 4 C pz 136 -0.605312 14 O s
Vector 141 Occ=0.000000D+00 E= 1.102072D+00
MO Center= -1.1D-01, 9.1D-02, 1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 2.272456 8 C px 121 -2.210647 13 N s
166 -2.210876 16 N s 122 1.890036 13 N px
58 -1.725668 6 C pz 56 -1.623009 6 C px
169 -1.616212 16 N pz 214 1.423728 19 N pz
55 1.258276 6 C s 85 1.258462 8 C s
Vector 142 Occ=0.000000D+00 E= 1.159592D+00
MO Center= -4.3D-01, 1.0D-01, 7.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 5.345748 8 C pz 56 5.083644 6 C px
41 -4.829265 4 C pz 24 -4.347059 3 C px
9 -4.102112 2 C px 71 3.737878 7 C px
26 -2.688705 3 C pz 11 2.590678 2 C pz
73 2.313213 7 C pz 58 -1.782876 6 C pz
Vector 143 Occ=0.000000D+00 E= 1.163814D+00
MO Center= -2.7D-01, -6.8D-02, 4.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.770042 3 C s 55 -2.110384 6 C s
85 -2.112319 8 C s 121 1.694125 13 N s
166 1.693024 16 N s 214 1.677658 19 N pz
9 1.518507 2 C px 41 -1.346905 4 C pz
73 1.350067 7 C pz 211 -1.343984 19 N s
Vector 144 Occ=0.000000D+00 E= 1.181521D+00
MO Center= 3.5D-01, -1.2D-01, -5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.989753 7 C px 88 2.853122 8 C pz
55 2.820626 6 C s 85 -2.821662 8 C s
58 -2.707739 6 C pz 121 2.610021 13 N s
166 -2.608947 16 N s 73 1.849535 7 C pz
56 1.838714 6 C px 9 -1.731650 2 C px
Vector 145 Occ=0.000000D+00 E= 1.184258D+00
MO Center= -1.1D+00, 2.3D-02, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.288203 3 C s 55 -0.923892 6 C s
85 -0.921154 8 C s 70 0.806531 7 C s
211 -0.766115 19 N s 219 -0.737430 19 N dyz
73 0.693398 7 C pz 214 0.663013 19 N pz
31 0.630778 3 C dyz 9 0.619804 2 C px
Vector 146 Occ=0.000000D+00 E= 1.217552D+00
MO Center= 1.9D-01, 6.1D-02, -3.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -2.365836 13 N s 166 -2.365723 16 N s
23 2.205868 3 C s 70 1.899870 7 C s
136 1.880192 14 O s 181 1.880424 17 O s
8 -1.851701 2 C s 38 -1.853809 4 C s
73 1.670916 7 C pz 151 1.547977 15 O s
Vector 147 Occ=0.000000D+00 E= 1.248099D+00
MO Center= -4.0D-01, 4.1D-02, 6.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 -4.734246 3 C px 8 4.346591 2 C s
38 -4.347109 4 C s 26 -2.928453 3 C pz
41 -1.805836 4 C pz 9 -1.784177 2 C px
212 1.578160 19 N px 55 1.021735 6 C s
85 -1.022487 8 C s 214 0.976936 19 N pz
Vector 148 Occ=0.000000D+00 E= 1.276468D+00
MO Center= -3.1D-02, 6.0D-03, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -2.463135 6 C s 85 2.464117 8 C s
39 2.269399 4 C px 56 -2.028206 6 C px
86 -1.994754 8 C px 121 1.977180 13 N s
166 -1.976799 16 N s 11 1.828470 2 C pz
9 1.444002 2 C px 8 -1.334244 2 C s
Vector 149 Occ=0.000000D+00 E= 1.287610D+00
MO Center= -1.1D+00, 6.2D-03, 1.8D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 1.190202 8 C px 8 1.102626 2 C s
38 -1.102949 4 C s 121 -0.973682 13 N s
166 0.972821 16 N s 58 0.926325 6 C pz
39 -0.879858 4 C px 56 0.823831 6 C px
55 0.763941 6 C s 85 -0.764791 8 C s
Vector 150 Occ=0.000000D+00 E= 1.297951D+00
MO Center= 1.3D-01, 7.8D-03, -2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.146914 9 C s 211 -2.585178 19 N s
23 2.255270 3 C s 26 1.989104 3 C pz
73 1.968490 7 C pz 151 1.257097 15 O s
196 1.257643 18 O s 24 -1.225372 3 C px
71 -1.221790 7 C px 214 1.220051 19 N pz
Vector 151 Occ=0.000000D+00 E= 1.320381D+00
MO Center= 2.9D-01, 2.6D-02, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 2.513978 19 N s 26 -1.899145 3 C pz
39 -1.225707 4 C px 24 1.171360 3 C px
11 1.028798 2 C pz 9 0.691593 2 C px
88 -0.658175 8 C pz 56 0.625255 6 C px
226 -0.622476 20 O s 241 -0.622598 21 O s
Vector 152 Occ=0.000000D+00 E= 1.332456D+00
MO Center= 2.5D-01, 7.2D-02, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.981265 2 C s 38 -2.981150 4 C s
24 -1.805212 3 C px 56 -1.523669 6 C px
88 -1.416332 8 C pz 121 1.291688 13 N s
166 -1.290786 16 N s 55 1.284364 6 C s
85 -1.285016 8 C s 26 -1.117295 3 C pz
Vector 153 Occ=0.000000D+00 E= 1.335873D+00
MO Center= 6.6D-01, -6.8D-02, -1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.559422 7 C s 55 -1.584590 6 C s
85 -1.582662 8 C s 121 1.525793 13 N s
166 1.525466 16 N s 136 -1.448064 14 O s
181 -1.448139 17 O s 88 1.160487 8 C pz
100 0.999865 9 C s 58 0.909047 6 C pz
Vector 154 Occ=0.000000D+00 E= 1.341656D+00
MO Center= -6.6D-01, 6.2D-02, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.008412 2 C s 38 -1.008666 4 C s
58 0.751789 6 C pz 86 0.629376 8 C px
43 0.585952 4 C dxy 28 -0.572345 3 C dxy
13 0.556587 2 C dxy 24 -0.446429 3 C px
88 -0.410004 8 C pz 216 0.410314 19 N dxy
Vector 155 Occ=0.000000D+00 E= 1.382350D+00
MO Center= -1.7D-01, 6.2D-02, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.341797 7 C s 26 -4.100216 3 C pz
211 3.665136 19 N s 56 -2.999511 6 C px
24 2.537061 3 C px 73 2.529512 7 C pz
88 2.297872 8 C pz 8 -2.156404 2 C s
38 -2.153806 4 C s 86 2.146886 8 C px
Vector 156 Occ=0.000000D+00 E= 1.393911D+00
MO Center= 1.4D-01, -3.7D-02, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.844671 2 C s 38 -3.845564 4 C s
24 -3.039276 3 C px 136 1.937129 14 O s
181 -1.937981 17 O s 9 -1.875318 2 C px
26 -1.881619 3 C pz 121 -1.847791 13 N s
166 1.847140 16 N s 58 1.618846 6 C pz
Vector 157 Occ=0.000000D+00 E= 1.433215D+00
MO Center= 4.6D-01, -1.3D-01, -7.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
86 3.771964 8 C px 58 3.258807 6 C pz
151 -2.455688 15 O s 196 2.456038 18 O s
8 2.244487 2 C s 38 -2.244421 4 C s
122 2.036135 13 N px 56 1.937382 6 C px
169 1.868707 16 N pz 39 -1.829125 4 C px
Vector 158 Occ=0.000000D+00 E= 1.456728D+00
MO Center= -6.0D-01, -1.3D-02, 9.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 4.255187 3 C s 211 -3.226373 19 N s
226 2.840422 20 O s 241 2.840215 21 O s
100 -2.545566 9 C s 9 1.782288 2 C px
41 -1.691986 4 C pz 73 -1.630753 7 C pz
8 -1.559060 2 C s 38 -1.558633 4 C s
Vector 159 Occ=0.000000D+00 E= 1.493500D+00
MO Center= 2.9D-01, 4.7D-04, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 3.323393 8 C pz 124 -2.915509 13 N pz
136 2.821811 14 O s 181 -2.823512 17 O s
58 -2.597163 6 C pz 8 -2.530679 2 C s
38 2.531048 4 C s 167 -2.518536 16 N px
56 2.406413 6 C px 151 -2.368387 15 O s
Vector 160 Occ=0.000000D+00 E= 1.503404D+00
MO Center= 5.8D-01, 7.0D-03, -9.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 4.236549 9 C s 73 3.101517 7 C pz
70 -2.891826 7 C s 136 -2.736072 14 O s
181 -2.733889 17 O s 58 -2.516233 6 C pz
71 -1.927905 7 C px 86 1.936780 8 C px
167 -1.831182 16 N px 88 -1.744309 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.541094D+00
MO Center= 5.7D-01, -1.0D-01, -9.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.831305 7 C s 56 -3.472197 6 C px
88 2.957286 8 C pz 73 2.372994 7 C pz
151 -2.328675 15 O s 196 -2.328825 18 O s
55 -2.142166 6 C s 85 -2.141590 8 C s
124 -2.019847 13 N pz 86 1.832305 8 C px
Vector 162 Occ=0.000000D+00 E= 1.565151D+00
MO Center= -1.5D-01, -7.1D-02, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.677221 3 C s 100 1.903758 9 C s
211 -1.869792 19 N s 8 -1.524917 2 C s
38 -1.525365 4 C s 226 1.261858 20 O s
241 1.262249 21 O s 70 -1.186051 7 C s
73 1.094982 7 C pz 26 -0.869532 3 C pz
Vector 163 Occ=0.000000D+00 E= 1.595935D+00
MO Center= -1.2D+00, 6.4D-02, 1.9D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 5.992510 3 C px 212 -5.164368 19 N px
8 -5.028398 2 C s 38 5.024587 4 C s
226 4.698640 20 O s 241 -4.698094 21 O s
26 3.706477 3 C pz 214 -3.194857 19 N pz
9 2.278193 2 C px 41 2.174828 4 C pz
Vector 164 Occ=0.000000D+00 E= 1.603520D+00
MO Center= -1.2D+00, 7.0D-02, 1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.849744 4 C s 8 0.832524 2 C s
249 -0.804699 21 O dyz 231 0.691564 20 O dxy
25 -0.654838 3 C py 88 -0.580359 8 C pz
23 -0.547305 3 C s 136 -0.530765 14 O s
181 -0.532820 17 O s 31 -0.487749 3 C dyz
Vector 165 Occ=0.000000D+00 E= 1.616985D+00
MO Center= 7.9D-02, 4.6D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 4.762534 2 C s 38 4.762144 4 C s
55 -4.226167 6 C s 85 -4.225788 8 C s
23 -3.743531 3 C s 58 -2.963096 6 C pz
11 -2.711073 2 C pz 39 2.701761 4 C px
86 2.412099 8 C px 26 2.003621 3 C pz
Vector 166 Occ=0.000000D+00 E= 1.619592D+00
MO Center= 6.8D-02, -1.7D-02, -1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.053071 3 C px 38 0.921757 4 C s
8 -0.912665 2 C s 26 0.654198 3 C pz
212 -0.516936 19 N px 71 0.478762 7 C px
44 -0.363225 4 C dxz 156 -0.348952 15 O dxy
9 0.342300 2 C px 41 0.323239 4 C pz
Vector 167 Occ=0.000000D+00 E= 1.625910D+00
MO Center= 9.0D-02, 3.3D-02, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 1.726653 19 N s 55 1.559057 6 C s
85 1.558487 8 C s 73 -1.404347 7 C pz
100 -1.338488 9 C s 70 -1.234699 7 C s
136 -1.102754 14 O s 181 -1.102820 17 O s
23 1.000463 3 C s 121 0.940599 13 N s
Vector 168 Occ=0.000000D+00 E= 1.649610D+00
MO Center= -3.8D-01, -2.0D-02, 6.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 2.201540 3 C px 8 -1.438451 2 C s
38 1.439356 4 C s 26 1.362261 3 C pz
41 1.065405 4 C pz 121 -0.820061 13 N s
166 0.819381 16 N s 11 -0.808701 2 C pz
212 -0.802122 19 N px 9 0.789432 2 C px
Vector 169 Occ=0.000000D+00 E= 1.661009D+00
MO Center= 2.3D-01, 3.1D-02, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.801242 6 C px 88 1.667891 8 C pz
71 1.549359 7 C px 181 -1.109539 17 O s
136 1.095850 14 O s 169 1.059884 16 N pz
196 0.951267 18 O s 151 -0.933541 15 O s
166 0.932140 16 N s 124 -0.927172 13 N pz
Vector 170 Occ=0.000000D+00 E= 1.661646D+00
MO Center= 4.2D-01, -6.7D-02, -6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 4.689900 7 C pz 100 4.161655 9 C s
71 -2.907133 7 C px 55 -2.865896 6 C s
85 -2.878613 8 C s 86 2.764747 8 C px
58 -2.217805 6 C pz 70 1.786022 7 C s
56 -1.663638 6 C px 38 1.371268 4 C s
Vector 171 Occ=0.000000D+00 E= 1.687513D+00
MO Center= 2.6D-01, 2.4D-01, -4.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 -4.224184 6 C s 85 -4.224226 8 C s
8 3.921534 2 C s 38 3.920748 4 C s
70 3.613000 7 C s 23 -3.261672 3 C s
39 2.601503 4 C px 11 -2.437903 2 C pz
73 2.263755 7 C pz 26 2.198316 3 C pz
Vector 172 Occ=0.000000D+00 E= 1.705425D+00
MO Center= -1.8D+00, 6.6D-02, 3.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.194785 21 O dyz 231 1.143042 20 O dxy
234 -0.377424 20 O dyz 56 0.320827 6 C px
88 0.319547 8 C pz 121 -0.200727 13 N s
166 0.200643 16 N s 8 -0.192586 2 C s
38 0.193367 4 C s 71 0.178053 7 C px
Vector 173 Occ=0.000000D+00 E= 1.723251D+00
MO Center= 6.1D-01, -1.1D-01, -9.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.274708 3 C px 41 1.054402 4 C pz
9 0.880320 2 C px 212 -0.848465 19 N px
26 0.793136 3 C pz 226 0.787349 20 O s
241 -0.782293 21 O s 88 -0.745596 8 C pz
55 0.631847 6 C s 85 -0.621375 8 C s
Vector 174 Occ=0.000000D+00 E= 1.725222D+00
MO Center= 5.5D-01, -1.7D-01, -9.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.274672 7 C s 56 -1.937070 6 C px
88 1.615238 8 C pz 73 1.547794 7 C pz
211 1.513643 19 N s 55 -1.270732 6 C s
85 -1.275054 8 C s 86 1.087277 8 C px
71 -0.953470 7 C px 23 -0.790664 3 C s
Vector 175 Occ=0.000000D+00 E= 1.738203D+00
MO Center= 3.2D-01, 3.4D-02, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.471345 7 C px 212 1.192260 19 N px
226 -1.190588 20 O s 241 1.189929 21 O s
24 -1.072779 3 C px 58 -0.962258 6 C pz
151 -0.962232 15 O s 196 0.961252 18 O s
136 0.929206 14 O s 181 -0.929105 17 O s
Vector 176 Occ=0.000000D+00 E= 1.770859D+00
MO Center= -5.0D-01, 1.0D-01, 8.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -2.837532 4 C s 8 2.804173 2 C s
24 -1.941280 3 C px 58 1.438282 6 C pz
86 1.411182 8 C px 26 -1.221237 3 C pz
55 1.069639 6 C s 85 -1.050206 8 C s
39 -1.037807 4 C px 9 -0.975031 2 C px
Vector 177 Occ=0.000000D+00 E= 1.771644D+00
MO Center= 6.4D-01, -2.4D-01, -1.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 2.764748 3 C s 100 2.661808 9 C s
70 -2.358913 7 C s 8 -2.278783 2 C s
38 -2.236262 4 C s 26 -1.950370 3 C pz
39 -1.831858 4 C px 11 1.521390 2 C pz
85 1.345476 8 C s 55 1.329977 6 C s
Vector 178 Occ=0.000000D+00 E= 1.801949D+00
MO Center= 4.7D-02, 1.9D-02, -8.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 7.554831 2 C s 38 7.556918 4 C s
55 -7.316141 6 C s 85 -7.321066 8 C s
23 -6.710617 3 C s 26 5.430527 3 C pz
39 5.240963 4 C px 73 5.183211 7 C pz
11 -4.788887 2 C pz 70 4.249203 7 C s
Vector 179 Occ=0.000000D+00 E= 1.804381D+00
MO Center= 1.8D-01, 4.2D-02, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.575595 7 C px 58 -1.121543 6 C pz
55 1.069099 6 C s 121 1.052349 13 N s
166 -1.050938 16 N s 85 -1.039949 8 C s
73 0.960665 7 C pz 86 -0.943442 8 C px
8 -0.670578 2 C s 38 0.640136 4 C s
Vector 180 Occ=0.000000D+00 E= 1.809455D+00
MO Center= -8.3D-01, -2.5D-02, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.371996 2 C s 38 3.374527 4 C s
23 -3.138585 3 C s 55 -3.099981 6 C s
85 -3.100137 8 C s 70 2.678658 7 C s
39 2.244480 4 C px 86 2.208764 8 C px
73 2.178205 7 C pz 58 -2.069575 6 C pz
Vector 181 Occ=0.000000D+00 E= 1.834894D+00
MO Center= 6.0D-01, -1.9D-01, -9.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
58 3.462009 6 C pz 71 -3.414062 7 C px
88 -3.191663 8 C pz 121 -2.286405 13 N s
166 2.286418 16 N s 86 2.273845 8 C px
73 -2.114244 7 C pz 8 2.020114 2 C s
38 -2.023942 4 C s 56 -1.839366 6 C px
Vector 182 Occ=0.000000D+00 E= 1.839608D+00
MO Center= -1.2D+00, 5.9D-02, 2.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -3.073216 19 N s 23 2.860258 3 C s
55 2.504800 6 C s 85 2.504089 8 C s
73 -2.454904 7 C pz 70 -2.129795 7 C s
86 -2.075884 8 C px 8 -2.063647 2 C s
38 -2.062692 4 C s 58 1.889610 6 C pz
Vector 183 Occ=0.000000D+00 E= 1.843057D+00
MO Center= -7.4D-02, 1.5D-02, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.989665 7 C s 8 2.718205 2 C s
38 2.715138 4 C s 23 -2.652541 3 C s
55 -2.610736 6 C s 85 -2.609032 8 C s
86 1.959248 8 C px 39 1.919013 4 C px
73 1.895727 7 C pz 58 -1.778140 6 C pz
Vector 184 Occ=0.000000D+00 E= 1.853327D+00
MO Center= 4.6D-01, 4.3D-02, -7.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.033440 7 C pz 70 2.719506 7 C s
86 2.698404 8 C px 121 -2.608463 13 N s
166 -2.604915 16 N s 100 2.100242 9 C s
56 -2.030631 6 C px 58 -2.013270 6 C pz
71 -1.869838 7 C px 55 -1.671334 6 C s
Vector 185 Occ=0.000000D+00 E= 1.856554D+00
MO Center= 5.5D-01, 2.7D-02, -8.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.224373 6 C px 121 -2.082351 13 N s
166 2.087845 16 N s 88 1.886201 8 C pz
71 1.737908 7 C px 86 1.182518 8 C px
9 -1.094156 2 C px 73 1.069511 7 C pz
41 -0.925947 4 C pz 24 -0.844436 3 C px
Vector 186 Occ=0.000000D+00 E= 1.899694D+00
MO Center= -1.5D-01, 3.7D-02, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.445018 6 C px 88 1.340455 8 C pz
71 1.149327 7 C px 9 -0.965821 2 C px
41 -0.795769 4 C pz 73 0.709780 7 C pz
169 0.700734 16 N pz 122 0.618246 13 N px
39 -0.560171 4 C px 86 0.562711 8 C px
Vector 187 Occ=0.000000D+00 E= 1.905164D+00
MO Center= 4.4D-01, -1.6D-02, -7.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.713825 7 C s 211 1.241122 19 N s
56 -1.190434 6 C px 26 -1.070652 3 C pz
88 1.032368 8 C pz 8 -0.814958 2 C s
38 -0.815916 4 C s 41 0.689988 4 C pz
24 0.668496 3 C px 122 0.632118 13 N px
Vector 188 Occ=0.000000D+00 E= 1.947606D+00
MO Center= 2.3D-01, 1.3D-01, -3.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.685289 7 C s 73 3.668680 7 C pz
56 -3.311817 6 C px 86 3.115978 8 C px
100 2.496586 9 C s 71 -2.278389 7 C px
169 -2.182355 16 N pz 88 2.164961 8 C pz
23 -2.058854 3 C s 58 -1.810492 6 C pz
Vector 189 Occ=0.000000D+00 E= 1.960512D+00
MO Center= 6.3D-01, -1.6D-01, -1.0D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 2.245166 16 N px 8 2.123903 2 C s
38 -2.126286 4 C s 124 1.975892 13 N pz
136 -1.979055 14 O s 181 1.980294 17 O s
58 1.716939 6 C pz 86 1.440939 8 C px
122 1.227592 13 N px 24 -1.211179 3 C px
Vector 190 Occ=0.000000D+00 E= 1.969347D+00
MO Center= -5.8D-01, 6.3D-03, 9.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.413703 7 C s 23 -1.963755 3 C s
214 -1.632638 19 N pz 88 1.494794 8 C pz
167 1.258129 16 N px 56 -1.163727 6 C px
124 -1.071160 13 N pz 136 1.027388 14 O s
181 1.024991 17 O s 212 1.005082 19 N px
Vector 191 Occ=0.000000D+00 E= 1.984959D+00
MO Center= 4.4D-02, 2.8D-02, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 1.872105 15 O s 196 -1.874205 18 O s
169 -1.862117 16 N pz 212 -1.845889 19 N px
226 1.519667 20 O s 241 -1.520433 21 O s
122 -1.368394 13 N px 124 1.319652 13 N pz
55 1.237330 6 C s 85 -1.238525 8 C s
Vector 192 Occ=0.000000D+00 E= 1.995458D+00
MO Center= 3.4D-01, -7.0D-02, -5.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 2.750444 13 N pz 167 -2.414449 16 N px
136 -2.400122 14 O s 181 -2.398583 17 O s
23 -2.140002 3 C s 70 -2.069331 7 C s
151 1.899284 15 O s 196 1.896584 18 O s
168 1.694615 16 N py 8 1.607863 2 C s
Vector 193 Occ=0.000000D+00 E= 2.024324D+00
MO Center= 2.2D-01, 1.3D-02, -3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.813974 8 C dxy 63 0.784009 6 C dyz
212 0.781928 19 N px 55 0.766345 6 C s
85 -0.765450 8 C s 226 -0.631937 20 O s
241 0.632126 21 O s 8 0.621283 2 C s
38 -0.621857 4 C s 16 -0.575650 2 C dyz
Vector 194 Occ=0.000000D+00 E= 2.033730D+00
MO Center= -8.7D-01, 4.3D-02, 1.4D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 -4.712243 19 N px 24 4.597293 3 C px
8 -3.668067 2 C s 38 3.667959 4 C s
226 3.622356 20 O s 241 -3.622314 21 O s
214 -2.915440 19 N pz 26 2.843969 3 C pz
9 2.225656 2 C px 41 1.931587 4 C pz
Vector 195 Occ=0.000000D+00 E= 2.050323D+00
MO Center= -1.6D-02, -1.4D-02, 2.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.596209 2 C s 38 2.596631 4 C s
58 -2.486001 6 C pz 55 -2.395528 6 C s
85 -2.395390 8 C s 73 2.177946 7 C pz
86 2.150173 8 C px 100 2.099883 9 C s
23 -1.947804 3 C s 71 -1.340680 7 C px
Vector 196 Occ=0.000000D+00 E= 2.065157D+00
MO Center= -6.3D-01, 2.8D-02, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
31 0.878270 3 C dyz 246 0.702716 21 O dxy
26 0.631076 3 C pz 234 -0.607531 20 O dyz
13 -0.564004 2 C dxy 73 0.555892 7 C pz
214 0.552982 19 N pz 70 0.533493 7 C s
100 0.510356 9 C s 28 -0.506802 3 C dxy
Vector 197 Occ=0.000000D+00 E= 2.084647D+00
MO Center= 2.5D-01, 6.3D-04, -4.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.907198 2 C s 38 -2.906995 4 C s
212 2.216712 19 N px 24 -2.181798 3 C px
71 -1.774279 7 C px 56 -1.713823 6 C px
88 -1.692689 8 C pz 226 -1.571377 20 O s
241 1.571550 21 O s 214 1.371435 19 N pz
Vector 198 Occ=0.000000D+00 E= 2.107277D+00
MO Center= 2.9D-01, -2.1D-02, -4.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.523827 7 C pz 70 3.392451 7 C s
100 2.495911 9 C s 55 -2.464162 6 C s
85 -2.463113 8 C s 86 2.408063 8 C px
71 -2.178138 7 C px 56 -2.045293 6 C px
121 -2.015799 13 N s 166 -2.015665 16 N s
Vector 199 Occ=0.000000D+00 E= 2.124889D+00
MO Center= 2.4D-01, -9.9D-03, -4.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 0.634074 7 C s 100 -0.605426 9 C s
63 -0.528903 6 C dyz 16 -0.518764 2 C dyz
107 -0.508703 9 C dyy 43 0.503065 4 C dxy
90 0.501368 8 C dxy 110 0.482121 10 H s
246 0.479799 21 O dxy 85 -0.461815 8 C s
Vector 200 Occ=0.000000D+00 E= 2.146477D+00
MO Center= 1.5D-01, 6.4D-02, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 2.719362 7 C px 88 2.148699 8 C pz
55 1.908339 6 C s 85 -1.910676 8 C s
8 -1.724472 2 C s 38 1.724886 4 C s
56 1.724779 6 C px 73 1.684315 7 C pz
58 -1.351144 6 C pz 28 0.845178 3 C dxy
Vector 201 Occ=0.000000D+00 E= 2.172343D+00
MO Center= 4.8D-01, -9.8D-03, -7.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.751258 7 C s 55 -2.051996 6 C s
85 -2.051039 8 C s 73 1.828204 7 C pz
56 -1.357026 6 C px 100 1.198937 9 C s
71 -1.135510 7 C px 88 1.069145 8 C pz
23 -1.052201 3 C s 86 0.912213 8 C px
Vector 202 Occ=0.000000D+00 E= 2.232135D+00
MO Center= 8.2D-01, -2.8D-02, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -0.920558 19 N s 70 0.862182 7 C s
108 -0.839772 9 C dyz 78 -0.642106 7 C dyz
26 0.632139 3 C pz 100 -0.599449 9 C s
105 0.447276 9 C dxy 110 0.440721 10 H s
169 -0.430005 16 N pz 75 0.412130 7 C dxy
Vector 203 Occ=0.000000D+00 E= 2.234645D+00
MO Center= 2.1D-01, 4.0D-02, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.386144 6 C px 121 -2.230398 13 N s
166 2.230716 16 N s 86 1.905663 8 C px
88 1.715103 8 C pz 71 1.584957 7 C px
55 0.991441 6 C s 85 -0.992142 8 C s
73 0.979723 7 C pz 58 0.940921 6 C pz
Vector 204 Occ=0.000000D+00 E= 2.279084D+00
MO Center= 7.0D-01, 5.4D-02, -1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.629209 2 C s 38 -3.625965 4 C s
71 -3.614276 7 C px 88 -3.434370 8 C pz
58 2.791938 6 C pz 56 -2.442175 6 C px
73 -2.235534 7 C pz 55 -2.081877 6 C s
85 2.079515 8 C s 121 -1.716361 13 N s
Vector 205 Occ=0.000000D+00 E= 2.301239D+00
MO Center= -5.2D-01, 2.6D-02, 8.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 5.468091 2 C s 38 5.470217 4 C s
211 -4.429755 19 N s 26 4.337408 3 C pz
55 -3.320926 6 C s 85 -3.322125 8 C s
39 3.229966 4 C px 11 -3.179230 2 C pz
23 -2.811307 3 C s 24 -2.679488 3 C px
Vector 206 Occ=0.000000D+00 E= 2.329303D+00
MO Center= 5.1D-01, -6.9D-02, -8.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.201184 13 N s 166 1.201880 16 N s
56 1.128267 6 C px 86 1.118016 8 C px
9 -0.907962 2 C px 24 -0.861849 3 C px
71 0.846110 7 C px 41 -0.794843 4 C pz
8 0.723143 2 C s 38 -0.725008 4 C s
Vector 207 Occ=0.000000D+00 E= 2.343095D+00
MO Center= -1.1D-01, 6.2D-02, 1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -1.663104 19 N s 26 1.640869 3 C pz
70 1.634735 7 C s 23 -1.245998 3 C s
9 -1.045940 2 C px 24 -1.017490 3 C px
39 0.925954 4 C px 8 0.862056 2 C s
38 0.860619 4 C s 214 0.715749 19 N pz
Vector 208 Occ=0.000000D+00 E= 2.376237D+00
MO Center= -1.1D+00, 3.4D-02, 1.8D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.433051 7 C s 219 -1.062283 19 N dyz
246 0.759725 21 O dxy 31 -0.719710 3 C dyz
231 -0.703476 20 O dxy 211 -0.693984 19 N s
26 0.673286 3 C pz 216 0.674642 19 N dxy
56 -0.667994 6 C px 9 -0.648876 2 C px
Vector 209 Occ=0.000000D+00 E= 2.412958D+00
MO Center= 5.7D-01, 1.1D-02, -9.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.930640 7 C s 121 -2.795480 13 N s
166 -2.799740 16 N s 86 2.153757 8 C px
211 2.091277 19 N s 26 -1.886973 3 C pz
56 -1.857850 6 C px 122 1.598384 13 N px
58 -1.486917 6 C pz 169 -1.447217 16 N pz
Vector 210 Occ=0.000000D+00 E= 2.415578D+00
MO Center= -2.4D-01, 3.9D-02, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.046511 2 C s 38 -2.043256 4 C s
24 -1.832548 3 C px 121 1.633252 13 N s
166 -1.625835 16 N s 86 -1.353374 8 C px
56 -1.290209 6 C px 122 -1.228423 13 N px
26 -1.130198 3 C pz 169 -1.126143 16 N pz
Vector 211 Occ=0.000000D+00 E= 2.463630D+00
MO Center= -2.3D-01, 3.2D-02, 3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 -1.275772 13 N s 166 1.275527 16 N s
86 1.228951 8 C px 58 1.108813 6 C pz
24 1.026011 3 C px 41 0.880108 4 C pz
11 -0.777714 2 C pz 55 0.650711 6 C s
85 -0.650490 8 C s 26 0.634690 3 C pz
Vector 212 Occ=0.000000D+00 E= 2.493619D+00
MO Center= 1.9D-01, -1.5D-02, -3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.616579 7 C s 88 1.490936 8 C pz
56 -1.308881 6 C px 211 -0.991557 19 N s
8 -0.933789 2 C s 38 -0.935541 4 C s
73 0.881784 7 C pz 167 0.802193 16 N px
214 0.775023 19 N pz 124 -0.763647 13 N pz
Vector 213 Occ=0.000000D+00 E= 2.514799D+00
MO Center= 7.7D-04, 9.0D-03, -2.9D-04, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 2.343888 6 C s 85 -2.343200 8 C s
8 2.089208 2 C s 38 -2.089779 4 C s
88 -1.616906 8 C pz 56 -1.563546 6 C px
41 1.185499 4 C pz 11 -1.158923 2 C pz
169 -1.049134 16 N pz 121 1.024678 13 N s
Vector 214 Occ=0.000000D+00 E= 2.523572D+00
MO Center= 5.7D-01, -5.4D-02, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 4.799300 7 C s 56 -2.132956 6 C px
73 1.709133 7 C pz 88 1.677999 8 C pz
55 -1.546864 6 C s 85 -1.545691 8 C s
86 1.425310 8 C px 71 -1.060968 7 C px
169 -0.692636 16 N pz 26 -0.654184 3 C pz
Vector 215 Occ=0.000000D+00 E= 2.536103D+00
MO Center= 4.2D-01, -4.2D-02, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.675544 3 C px 71 -1.498238 7 C px
55 -1.440503 6 C s 85 1.440560 8 C s
41 1.239506 4 C pz 9 1.221302 2 C px
88 -1.201089 8 C pz 26 1.037094 3 C pz
58 1.004872 6 C pz 8 -0.971462 2 C s
Vector 216 Occ=0.000000D+00 E= 2.554698D+00
MO Center= 3.4D-01, -3.8D-03, -5.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.847044 3 C px 9 1.426085 2 C px
41 1.417377 4 C pz 8 -1.282778 2 C s
38 1.282948 4 C s 55 1.163402 6 C s
85 -1.163521 8 C s 86 -1.162608 8 C px
26 1.142548 3 C pz 56 -1.114041 6 C px
Vector 217 Occ=0.000000D+00 E= 2.581578D+00
MO Center= -1.2D+00, 4.1D-02, 2.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.313094 19 N dxy 8 -1.135760 2 C s
38 1.133295 4 C s 246 1.013429 21 O dxy
234 0.947549 20 O dyz 219 0.811216 19 N dyz
24 0.690522 3 C px 28 -0.614712 3 C dxy
46 -0.552829 4 C dyz 55 -0.522367 6 C s
Vector 218 Occ=0.000000D+00 E= 2.595162D+00
MO Center= -6.0D-01, 2.6D-02, 9.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 3.710692 3 C s 214 2.028119 19 N pz
26 1.392209 3 C pz 41 -1.360439 4 C pz
56 1.346040 6 C px 212 -1.252899 19 N px
211 -1.219699 19 N s 9 1.189249 2 C px
88 -1.148491 8 C pz 73 -1.015010 7 C pz
Vector 219 Occ=0.000000D+00 E= 2.621476D+00
MO Center= 7.9D-02, -3.8D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.190511 7 C s 23 4.075606 3 C s
8 -3.061291 2 C s 38 -3.063048 4 C s
56 -2.288490 6 C px 88 2.232037 8 C pz
73 1.985178 7 C pz 26 -1.676138 3 C pz
55 -1.664192 6 C s 85 -1.665345 8 C s
Vector 220 Occ=0.000000D+00 E= 2.688477D+00
MO Center= 4.1D-03, 1.0D-01, 8.1D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 6.159257 2 C s 38 -6.158111 4 C s
24 -3.704495 3 C px 55 3.067062 6 C s
85 -3.067058 8 C s 26 -2.291362 3 C pz
58 2.297558 6 C pz 39 -2.158521 4 C px
86 2.107930 8 C px 9 -1.796981 2 C px
Vector 221 Occ=0.000000D+00 E= 2.714469D+00
MO Center= 1.4D-01, 2.8D-02, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 4.105429 6 C s 85 4.104501 8 C s
70 -3.967497 7 C s 23 3.329969 3 C s
8 -2.880008 2 C s 38 -2.881419 4 C s
121 2.522800 13 N s 166 2.521927 16 N s
73 -2.141713 7 C pz 39 -2.074373 4 C px
Vector 222 Occ=0.000000D+00 E= 2.740129D+00
MO Center= 7.7D-01, -2.8D-01, -1.3D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 3.600058 13 N s 166 -3.600173 16 N s
151 -2.512435 15 O s 196 2.512903 18 O s
8 -1.705879 2 C s 38 1.706083 4 C s
136 -1.301016 14 O s 181 1.301036 17 O s
24 1.213480 3 C px 154 -1.071336 15 O pz
Vector 223 Occ=0.000000D+00 E= 2.757521D+00
MO Center= -2.2D-01, 2.4D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.425165 19 N s 55 3.283483 6 C s
85 3.284367 8 C s 8 -2.758592 2 C s
38 -2.756994 4 C s 136 2.116518 14 O s
181 2.116486 17 O s 121 -2.100206 13 N s
166 -2.100451 16 N s 70 -1.967991 7 C s
Vector 224 Occ=0.000000D+00 E= 2.765377D+00
MO Center= 6.3D-01, -3.0D-01, -1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 2.636298 15 O s 196 2.635032 18 O s
211 1.899364 19 N s 8 -1.851197 2 C s
38 -1.851886 4 C s 124 1.590588 13 N pz
121 -1.350758 13 N s 166 -1.350337 16 N s
199 1.261339 18 O pz 136 -1.228907 14 O s
Vector 225 Occ=0.000000D+00 E= 2.774076D+00
MO Center= -1.4D+00, 3.3D-02, 2.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
212 3.404930 19 N px 226 -3.380162 20 O s
241 3.380679 21 O s 214 2.106518 19 N pz
242 1.823996 21 O px 229 1.689228 20 O pz
24 -1.216170 3 C px 232 -0.986367 20 O dxz
245 0.966609 21 O dxx 151 0.945899 15 O s
Vector 226 Occ=0.000000D+00 E= 2.783210D+00
MO Center= 1.9D-01, 9.8D-02, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 2.259297 14 O s 181 -2.258939 17 O s
8 2.158221 2 C s 38 -2.158408 4 C s
212 1.745699 19 N px 124 -1.646777 13 N pz
151 -1.614202 15 O s 196 1.613886 18 O s
226 -1.568011 20 O s 241 1.567740 21 O s
Vector 227 Occ=0.000000D+00 E= 2.813047D+00
MO Center= -6.1D-01, 1.4D-02, 9.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 6.744804 3 C s 70 -5.293410 7 C s
55 5.025626 6 C s 85 5.025893 8 C s
211 -4.510919 19 N s 8 -4.305017 2 C s
38 -4.304969 4 C s 73 -2.468170 7 C pz
86 -2.213160 8 C px 39 -2.189234 4 C px
Vector 228 Occ=0.000000D+00 E= 2.876193D+00
MO Center= 3.4D-01, 2.1D-02, -5.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 5.075988 3 C s 8 -4.521862 2 C s
38 -4.522295 4 C s 55 3.504563 6 C s
85 3.504013 8 C s 39 -2.482771 4 C px
11 2.223886 2 C pz 58 2.223477 6 C pz
86 -2.113863 8 C px 70 -2.009744 7 C s
Vector 229 Occ=0.000000D+00 E= 2.897593D+00
MO Center= 3.0D-01, -6.8D-02, -4.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.577382 2 C s 38 -1.575741 4 C s
24 -0.977487 3 C px 172 0.897311 16 N dxz
212 0.811652 19 N px 55 0.791926 6 C s
85 -0.793263 8 C s 129 0.790891 13 N dyz
171 0.769261 16 N dxy 88 -0.726138 8 C pz
Vector 230 Occ=0.000000D+00 E= 2.900517D+00
MO Center= -9.3D-01, 3.2D-02, 1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 5.809735 6 C s 85 5.809849 8 C s
70 -5.467379 7 C s 8 -4.625564 2 C s
38 -4.625401 4 C s 23 3.817452 3 C s
39 -3.096901 4 C px 73 -3.015733 7 C pz
11 2.857826 2 C pz 26 -2.804154 3 C pz
Vector 231 Occ=0.000000D+00 E= 2.998440D+00
MO Center= -1.9D-01, 5.3D-02, 3.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.725378 2 C s 38 -1.726184 4 C s
71 -1.296074 7 C px 88 -1.236977 8 C pz
58 1.009233 6 C pz 24 -0.922630 3 C px
56 -0.878111 6 C px 172 -0.814487 16 N dxz
73 -0.802127 7 C pz 91 0.692095 8 C dxz
Vector 232 Occ=0.000000D+00 E= 3.007334D+00
MO Center= -1.8D-01, -3.9D-02, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 -3.257655 7 C s 23 3.031645 3 C s
55 1.473282 6 C s 85 1.473387 8 C s
56 1.382184 6 C px 73 -1.214452 7 C pz
211 -1.128523 19 N s 217 -1.083104 19 N dxz
86 -1.075140 8 C px 9 1.052309 2 C px
Vector 233 Occ=0.000000D+00 E= 3.075783D+00
MO Center= -2.0D-01, 8.2D-03, 3.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
24 1.305416 3 C px 41 1.280093 4 C pz
9 1.193313 2 C px 88 -1.192082 8 C pz
91 1.088366 8 C dxz 56 -1.082023 6 C px
71 -1.077473 7 C px 44 1.055980 4 C dxz
26 0.807597 3 C pz 73 -0.666779 7 C pz
Vector 234 Occ=0.000000D+00 E= 3.272641D+00
MO Center= -1.2D-01, 1.7D-02, 2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 2.910429 2 C s 38 2.910444 4 C s
23 -2.771142 3 C s 55 -2.702171 6 C s
85 -2.702054 8 C s 70 2.088399 7 C s
39 1.650380 4 C px 73 1.655004 7 C pz
86 1.610063 8 C px 11 -1.474468 2 C pz
Vector 235 Occ=0.000000D+00 E= 3.546633D+00
MO Center= -4.7D-01, 1.0D-01, 7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.750151 20 O s 241 2.749583 21 O s
136 2.634180 14 O s 181 2.633532 17 O s
151 1.532545 15 O s 196 1.531929 18 O s
55 -1.264710 6 C s 85 -1.264731 8 C s
211 -1.237608 19 N s 214 -1.241784 19 N pz
Vector 236 Occ=0.000000D+00 E= 3.588086D+00
MO Center= 6.9D-01, -9.7D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 3.092668 15 O s 196 -3.093580 18 O s
136 2.932860 14 O s 181 -2.934059 17 O s
121 -1.680752 13 N s 166 1.681261 16 N s
122 -1.450329 13 N px 169 -1.238002 16 N pz
86 -0.924756 8 C px 58 -0.914847 6 C pz
Vector 237 Occ=0.000000D+00 E= 3.639192D+00
MO Center= -2.4D-01, -2.1D-02, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 2.961186 20 O s 241 2.961771 21 O s
151 -2.230710 15 O s 196 -2.229698 18 O s
136 -2.169340 14 O s 181 -2.168548 17 O s
211 -1.986710 19 N s 121 1.930284 13 N s
166 1.929667 16 N s 214 -1.100713 19 N pz
Vector 238 Occ=0.000000D+00 E= 3.720157D+00
MO Center= -4.4D-01, 3.0D-03, 7.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 3.903167 19 N s 226 -2.422973 20 O s
241 -2.422204 21 O s 121 1.801702 13 N s
166 1.801803 16 N s 58 1.581027 6 C pz
86 -1.421149 8 C px 8 -1.386511 2 C s
38 -1.386560 4 C s 11 1.137485 2 C pz
Vector 239 Occ=0.000000D+00 E= 3.732667D+00
MO Center= 6.2D-01, -4.6D-02, -1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 4.382471 14 O s 181 -4.387748 17 O s
151 -4.182647 15 O s 196 4.188109 18 O s
124 -2.597066 13 N pz 167 -2.178299 16 N px
168 1.661297 16 N py 123 -1.552444 13 N py
169 1.294785 16 N pz 182 -1.240823 17 O px
Vector 240 Occ=0.000000D+00 E= 3.752263D+00
MO Center= 6.8D-01, -1.2D-01, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -4.355589 15 O s 196 -4.349735 18 O s
136 4.170363 14 O s 181 4.164773 17 O s
124 -2.572653 13 N pz 167 2.046385 16 N px
168 -1.661405 16 N py 123 -1.574985 13 N py
169 -1.488846 16 N pz 182 1.185946 17 O px
Vector 241 Occ=0.000000D+00 E= 3.802180D+00
MO Center= 1.4D-01, -1.0D-02, -2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.131732 20 O s 241 -3.131537 21 O s
121 3.109976 13 N s 166 -3.109657 16 N s
86 -2.411462 8 C px 212 -2.287741 19 N px
56 -1.965144 6 C px 24 1.876870 3 C px
58 -1.715469 6 C pz 8 -1.695986 2 C s
Vector 242 Occ=0.000000D+00 E= 3.847952D+00
MO Center= -8.2D-01, 1.7D-02, 1.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 4.937527 19 N s 26 -3.031326 3 C pz
121 -2.014775 13 N s 166 -2.014412 16 N s
214 -1.949754 19 N pz 86 1.927300 8 C px
70 1.913978 7 C s 24 1.874011 3 C px
56 -1.696863 6 C px 73 1.648688 7 C pz
Vector 243 Occ=0.000000D+00 E= 3.881113D+00
MO Center= -1.3D+00, 6.0D-02, 2.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.930766 20 O s 241 -6.930833 21 O s
212 -5.099898 19 N px 24 3.888498 3 C px
214 -3.155374 19 N pz 26 2.405384 3 C pz
242 -2.302548 21 O px 229 -2.177779 20 O pz
41 2.145467 4 C pz 9 1.926254 2 C px
Vector 244 Occ=0.000000D+00 E= 3.958283D+00
MO Center= -5.0D-02, 2.1D-02, 8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.344218 7 C s 4 1.315156 2 C s
34 1.315138 4 C s 51 1.142316 6 C s
81 1.142353 8 C s 19 1.130281 3 C s
77 -0.832751 7 C dyy 74 -0.796772 7 C dxx
79 -0.789718 7 C dzz 15 -0.785307 2 C dyy
Vector 245 Occ=0.000000D+00 E= 4.007904D+00
MO Center= -2.1D-01, 1.6D-02, 3.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
4 1.755523 2 C s 34 -1.755701 4 C s
12 -1.158689 2 C dxx 47 1.124052 4 C dzz
51 -1.114363 6 C s 81 1.114404 8 C s
42 1.104675 4 C dxx 15 -1.084161 2 C dyy
45 1.084366 4 C dyy 17 -1.069900 2 C dzz
Vector 246 Occ=0.000000D+00 E= 4.016207D+00
MO Center= 1.5D-01, 1.4D-02, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 1.831166 7 C s 19 -1.384555 3 C s
74 -1.145594 7 C dxx 79 -1.145670 7 C dzz
77 -1.103668 7 C dyy 151 -1.022884 15 O s
196 -1.022791 18 O s 4 -0.980403 2 C s
34 -0.980101 4 C s 8 -0.927341 2 C s
Vector 247 Occ=0.000000D+00 E= 4.171578D+00
MO Center= 1.0D+00, 1.6D-02, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 3.138962 9 C s 96 2.205064 9 C s
109 -1.607271 9 C dzz 107 -1.578213 9 C dyy
104 -1.570070 9 C dxx 73 1.468166 7 C pz
56 -1.315483 6 C px 70 1.308789 7 C s
151 -1.251262 15 O s 196 -1.251043 18 O s
Vector 248 Occ=0.000000D+00 E= 4.252853D+00
MO Center= 7.7D-02, 1.3D-02, -1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 1.882865 2 C s 38 -1.882765 4 C s
51 1.670115 6 C s 81 -1.670037 8 C s
55 1.323163 6 C s 85 -1.323171 8 C s
94 1.308596 8 C dzz 64 -1.298687 6 C dzz
59 -1.271505 6 C dxx 89 1.259910 8 C dxx
Vector 249 Occ=0.000000D+00 E= 4.304400D+00
MO Center= -3.6D-02, 3.0D-02, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
23 1.979376 3 C s 19 1.730508 3 C s
8 -1.708876 2 C s 38 -1.708871 4 C s
70 1.714523 7 C s 27 -1.401637 3 C dxx
66 1.406334 7 C s 32 -1.366176 3 C dzz
26 -1.264356 3 C pz 100 -1.245742 9 C s
Vector 250 Occ=0.000000D+00 E= 4.600144D+00
MO Center= 1.3D-02, 1.7D-02, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 3.182343 2 C s 23 -3.187980 3 C s
38 3.182383 4 C s 70 3.160352 7 C s
55 -3.110105 6 C s 85 -3.110102 8 C s
39 1.443054 4 C px 26 1.310090 3 C pz
11 -1.259722 2 C pz 86 1.190193 8 C px
center of mass
--------------
x = -0.03294124 y = -0.00093306 z = 0.05314809
moments of inertia (a.u.)
------------------
3461.491283712666 206.485407045816 86.354498477827
206.485407045816 6622.994322003137 -79.130663035598
86.354498477827 -79.130663035598 3358.404468610569
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 0.312010 0.367154 0.367154 -0.422298
1 0 1 0 0.037959 -0.063084 -0.063084 0.164127
1 0 0 1 -0.501364 -0.597310 -0.597310 0.693256
2 2 0 0 -77.580507 -869.456835 -869.456835 1661.333163
2 1 1 0 1.844271 52.728178 52.728178 -103.612084
2 1 0 1 -2.242612 29.894988 29.894988 -62.032587
2 0 2 0 -64.581099 -58.314746 -58.314746 52.048393
2 0 1 1 -1.798027 -20.290589 -20.290589 38.783151
2 0 0 2 -75.583100 -903.614140 -903.614140 1731.645180
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C7H5N3O6-87564.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 1957.1 date: Sun Jun 24 16:00:41 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 1958.7
Time prior to 1st pass: 1958.7
Total DFT energy = -884.157199518665
One electron energy = -3375.196626562164
Coulomb energy = 1509.898946681754
Exchange-Corr. energy = -110.754712011414
Nuclear repulsion energy = 1091.895192373159
Numeric. integr. density = 116.000016977894
Total iterative time = 42.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.071153 -0.053223 4.435677 0.001199 -0.000048 0.001294
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2014.4 date: Sun Jun 24 16:01:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2015.9
Time prior to 1st pass: 2016.0
Total DFT energy = -884.157199436720
One electron energy = -3375.246032873802
Coulomb energy = 1509.923072922071
Exchange-Corr. energy = -110.756354007798
Nuclear repulsion energy = 1091.922114522809
Numeric. integr. density = 116.000017474366
Total iterative time = 43.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.051153 -0.053223 4.435677 -0.001210 0.000040 -0.001309
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2072.5 date: Sun Jun 24 16:02:36 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2074.1
Time prior to 1st pass: 2074.1
Total DFT energy = -884.157203893486
One electron energy = -3375.223202833143
Coulomb energy = 1509.912131666025
Exchange-Corr. energy = -110.755535066095
Nuclear repulsion energy = 1091.909402339727
Numeric. integr. density = 116.000017059293
Total iterative time = 24.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.043223 4.435677 -0.000049 0.000248 -0.000027
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2112.9 date: Sun Jun 24 16:03:16 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2114.4
Time prior to 1st pass: 2114.5
Total DFT energy = -884.157203759179
One electron energy = -3375.219240248607
Coulomb energy = 1509.909786251461
Exchange-Corr. energy = -110.755513006559
Nuclear repulsion energy = 1091.907763244526
Numeric. integr. density = 116.000017387483
Total iterative time = 25.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.063223 4.435677 0.000044 -0.000258 0.000044
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2153.4 date: Sun Jun 24 16:03:57 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2155.0
Time prior to 1st pass: 2155.0
Total DFT energy = -884.157191247226
One electron energy = -3375.172759931444
Coulomb energy = 1509.887275259843
Exchange-Corr. energy = -110.754002256161
Nuclear repulsion energy = 1091.882295680535
Numeric. integr. density = 116.000017053027
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.445677 0.001273 -0.000034 0.002834
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2211.0 date: Sun Jun 24 16:04:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2212.5
Time prior to 1st pass: 2212.6
Total DFT energy = -884.157191020783
One electron energy = -3375.270024646772
Coulomb energy = 1509.934803902881
Exchange-Corr. energy = -110.757075172655
Nuclear repulsion energy = 1091.935104895763
Numeric. integr. density = 116.000017424780
Total iterative time = 41.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.425677 -0.001331 0.000026 -0.002897
2 C 1.076963 -0.027170 2.623537 0.000000 0.000000 0.000000
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2267.7 date: Sun Jun 24 16:05:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2269.2
Time prior to 1st pass: 2269.3
Total DFT energy = -884.157170972062
One electron energy = -3375.145703482527
Coulomb energy = 1509.873105701756
Exchange-Corr. energy = -110.755127670914
Nuclear repulsion energy = 1091.870554479622
Numeric. integr. density = 116.000016910605
Total iterative time = 42.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.001165 0.000030 -0.001224
2 C 1.086963 -0.027170 2.623537 0.006853 -0.000198 0.000269
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2328.5 date: Sun Jun 24 16:06:52 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2330.0
Time prior to 1st pass: 2330.1
Total DFT energy = -884.157170531107
One electron energy = -3375.297853248020
Coulomb energy = 1509.949375825134
Exchange-Corr. energy = -110.755970921611
Nuclear repulsion energy = 1091.947277813389
Numeric. integr. density = 116.000017621488
Total iterative time = 42.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.001156 -0.000038 0.001208
2 C 1.066963 -0.027170 2.623537 -0.006978 0.000251 -0.000330
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 2390.2 date: Sun Jun 24 16:07:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2391.8
Time prior to 1st pass: 2391.9
Total DFT energy = -884.157198151154
One electron energy = -3375.225242782886
Coulomb energy = 1509.912533767031
Exchange-Corr. energy = -110.755438983523
Nuclear repulsion energy = 1091.910949848224
Numeric. integr. density = 116.000017126813
Total iterative time = 25.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000040 -0.000367 0.000045
2 C 1.076963 -0.017170 2.623537 -0.000226 0.001282 -0.000041
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 2434.0 date: Sun Jun 24 16:08:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2435.5
Time prior to 1st pass: 2435.6
Total DFT energy = -884.157198911604
One electron energy = -3375.215972028991
Coulomb energy = 1509.908788819657
Exchange-Corr. energy = -110.755585402435
Nuclear repulsion energy = 1091.905569700166
Numeric. integr. density = 116.000017313637
Total iterative time = 25.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000046 0.000358 -0.000033
2 C 1.076963 -0.037170 2.623537 0.000220 -0.001232 -0.000007
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 2478.0 date: Sun Jun 24 16:09:22 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2479.6
Time prior to 1st pass: 2479.6
Total DFT energy = -884.157170341971
One electron energy = -3375.055814777858
Coulomb energy = 1509.827602094879
Exchange-Corr. energy = -110.754701592302
Nuclear repulsion energy = 1091.825743933311
Numeric. integr. density = 116.000017330172
Total iterative time = 43.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.001251 0.000034 -0.002749
2 C 1.076963 -0.027170 2.633537 0.000353 0.000009 0.007033
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 2539.5 date: Sun Jun 24 16:10:23 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2541.0
Time prior to 1st pass: 2541.1
Total DFT energy = -884.157169763976
One electron energy = -3375.387052821391
Coulomb energy = 1509.994488559672
Exchange-Corr. energy = -110.756382795230
Nuclear repulsion energy = 1091.991777292973
Numeric. integr. density = 116.000017148738
Total iterative time = 43.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.001189 -0.000042 0.002683
2 C 1.076963 -0.027170 2.613537 -0.000239 0.000035 -0.007082
3 C -1.550205 0.076752 2.511946 0.000000 0.000000 0.000000
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 2601.4 date: Sun Jun 24 16:11:25 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2602.9
Time prior to 1st pass: 2603.0
Total DFT energy = -884.157171131297
One electron energy = -3375.261282347936
Coulomb energy = 1509.932514519486
Exchange-Corr. energy = -110.755812452718
Nuclear repulsion energy = 1091.927409149871
Numeric. integr. density = 116.000017694549
Total iterative time = 52.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000098 0.000000 -0.000016
2 C 1.076963 -0.027170 2.623537 -0.003419 0.000133 -0.000512
3 C -1.540205 0.076752 2.511946 0.006880 -0.000227 0.001029
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 2674.3 date: Sun Jun 24 16:12:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2675.8
Time prior to 1st pass: 2675.9
Total DFT energy = -884.157171464832
One electron energy = -3375.182034014984
Coulomb energy = 1509.889895604440
Exchange-Corr. energy = -110.755288327723
Nuclear repulsion energy = 1091.890255273435
Numeric. integr. density = 116.000016789481
Total iterative time = 51.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000085 -0.000009 0.000018
2 C 1.076963 -0.027170 2.623537 0.003294 -0.000079 0.000457
3 C -1.560205 0.076752 2.511946 -0.006782 0.000278 -0.001008
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 2747.4 date: Sun Jun 24 16:13:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2749.0
Time prior to 1st pass: 2749.0
Total DFT energy = -884.157198124119
One electron energy = -3375.221409267915
Coulomb energy = 1509.911489562436
Exchange-Corr. energy = -110.755609747832
Nuclear repulsion energy = 1091.908331329192
Numeric. integr. density = 116.000018090085
Total iterative time = 25.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000008 0.000047 -0.000009
2 C 1.076963 -0.027170 2.623537 0.000110 -0.000539 0.000013
3 C -1.550205 0.086752 2.511946 -0.000233 0.001269 -0.000086
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 2794.0 date: Sun Jun 24 16:14:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2795.6
Time prior to 1st pass: 2795.6
Total DFT energy = -884.157199608413
One electron energy = -3375.220096401913
Coulomb energy = 1509.910314791135
Exchange-Corr. energy = -110.755497276113
Nuclear repulsion energy = 1091.908079278478
Numeric. integr. density = 116.000016351426
Total iterative time = 41.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000054 0.000001
2 C 1.076963 -0.027170 2.623537 -0.000107 0.000585 -0.000056
3 C -1.550205 0.066752 2.511946 0.000245 -0.001208 0.000112
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 2855.9 date: Sun Jun 24 16:15:39 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2857.4
Time prior to 1st pass: 2857.5
Total DFT energy = -884.157176364846
One electron energy = -3375.157750608216
Coulomb energy = 1509.876820756353
Exchange-Corr. energy = -110.755130257038
Nuclear repulsion energy = 1091.878883744056
Numeric. integr. density = 116.000016593281
Total iterative time = 50.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000257 0.000008 0.000050
2 C 1.076963 -0.027170 2.623537 -0.000007 0.000026 -0.001128
3 C -1.550205 0.076752 2.521946 0.000972 -0.000071 0.005813
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 2927.2 date: Sun Jun 24 16:16:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 2928.8
Time prior to 1st pass: 2928.8
Total DFT energy = -884.157176393377
One electron energy = -3375.285828321047
Coulomb energy = 1509.945706359717
Exchange-Corr. energy = -110.755968725407
Nuclear repulsion energy = 1091.938914293359
Numeric. integr. density = 116.000017923956
Total iterative time = 51.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000245 -0.000017 -0.000046
2 C 1.076963 -0.027170 2.623537 0.000014 0.000022 0.001082
3 C -1.550205 0.076752 2.501946 -0.001070 0.000132 -0.005825
4 C -2.823209 0.169895 0.210628 0.000000 0.000000 0.000000
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 2998.9 date: Sun Jun 24 16:18:02 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3000.5
Time prior to 1st pass: 3000.6
Total DFT energy = -884.157169092953
One electron energy = -3375.403407002585
Coulomb energy = 1510.002683349611
Exchange-Corr. energy = -110.756506732258
Nuclear repulsion energy = 1092.000061292279
Numeric. integr. density = 116.000017302954
Total iterative time = 45.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000061 0.000002 0.000010
2 C 1.076963 -0.027170 2.623537 -0.000235 0.000042 -0.000317
3 C -1.550205 0.076752 2.511946 -0.001754 0.000094 -0.001285
4 C -2.813209 0.169895 0.210628 0.007236 -0.000309 0.000108
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 3067.3 date: Sun Jun 24 16:19:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3068.9
Time prior to 1st pass: 3068.9
Total DFT energy = -884.157169232211
One electron energy = -3375.039120923552
Coulomb energy = 1509.819203641658
Exchange-Corr. energy = -110.754577659692
Nuclear repulsion energy = 1091.817325709375
Numeric. integr. density = 116.000017157658
Total iterative time = 42.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000050 -0.000011 -0.000007
2 C 1.076963 -0.027170 2.623537 0.000233 0.000007 0.000272
3 C -1.550205 0.076752 2.511946 0.001737 -0.000038 0.001286
4 C -2.833209 0.169895 0.210628 -0.007284 0.000359 -0.000139
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 3133.2 date: Sun Jun 24 16:20:17 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3134.7
Time prior to 1st pass: 3134.8
Total DFT energy = -884.157198069577
One electron energy = -3375.212852557660
Coulomb energy = 1509.906583243675
Exchange-Corr. energy = -110.755324103009
Nuclear repulsion energy = 1091.904395347417
Numeric. integr. density = 116.000017104115
Total iterative time = 24.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000000 0.000043 0.000004
2 C 1.076963 -0.027170 2.623537 0.000004 0.000092 -0.000014
3 C -1.550205 0.076752 2.511946 0.000072 -0.000539 0.000104
4 C -2.823209 0.179895 0.210628 -0.000293 0.001288 -0.000061
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 3180.1 date: Sun Jun 24 16:21:04 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3181.6
Time prior to 1st pass: 3181.7
Total DFT energy = -884.157198794209
One electron energy = -3375.228359631041
Coulomb energy = 1509.914734781067
Exchange-Corr. energy = -110.755700643203
Nuclear repulsion energy = 1091.912126698968
Numeric. integr. density = 116.000017335519
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000012 -0.000052 -0.000004
2 C 1.076963 -0.027170 2.623537 -0.000012 -0.000042 -0.000032
3 C -1.550205 0.076752 2.511946 -0.000072 0.000592 -0.000082
4 C -2.823209 0.159895 0.210628 0.000350 -0.001245 0.000051
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 3227.5 date: Sun Jun 24 16:21:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3229.0
Time prior to 1st pass: 3229.1
Total DFT energy = -884.157172048984
One electron energy = -3375.216692403196
Coulomb energy = 1509.908868620896
Exchange-Corr. energy = -110.755572898217
Nuclear repulsion energy = 1091.906224631532
Numeric. integr. density = 116.000017630088
Total iterative time = 50.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000006 -0.000003 0.000007
2 C 1.076963 -0.027170 2.623537 -0.000619 0.000057 0.000197
3 C -1.550205 0.076752 2.511946 -0.000839 0.000105 -0.002739
4 C -2.823209 0.169895 0.220628 0.000209 -0.000043 0.006711
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 3300.3 date: Sun Jun 24 16:23:04 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3301.9
Time prior to 1st pass: 3301.9
Total DFT energy = -884.157171682136
One electron energy = -3375.227912252912
Coulomb energy = 1509.914542571608
Exchange-Corr. energy = -110.755541385018
Nuclear repulsion energy = 1091.911739384185
Numeric. integr. density = 116.000016923821
Total iterative time = 41.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000021 -0.000006 -0.000013
2 C 1.076963 -0.027170 2.623537 0.000610 -0.000008 -0.000248
3 C -1.550205 0.076752 2.511946 0.000793 -0.000047 0.002676
4 C -2.823209 0.169895 0.200628 -0.000040 0.000079 -0.006712
5 H -4.880403 0.297525 0.141177 0.000000 0.000000 0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 3364.4 date: Sun Jun 24 16:24:08 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3366.0
Time prior to 1st pass: 3366.0
Total DFT energy = -884.157187433920
One electron energy = -3375.276109992503
Coulomb energy = 1509.937887521349
Exchange-Corr. energy = -110.757300442958
Nuclear repulsion energy = 1091.938335480192
Numeric. integr. density = 116.000017497069
Total iterative time = 43.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000008 -0.000004 0.000006
2 C 1.076963 -0.027170 2.623537 0.000015 0.000029 -0.000048
3 C -1.550205 0.076752 2.511946 -0.000082 0.000036 -0.000011
4 C -2.823209 0.169895 0.210628 -0.003402 0.000203 -0.000116
5 H -4.870403 0.297525 0.141177 0.003624 -0.000211 0.000126
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 3429.8 date: Sun Jun 24 16:25:13 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3431.4
Time prior to 1st pass: 3431.4
Total DFT energy = -884.157187824381
One electron energy = -3375.166763889131
Coulomb energy = 1509.884263023029
Exchange-Corr. energy = -110.753787401915
Nuclear repulsion energy = 1091.879100443636
Numeric. integr. density = 116.000016964991
Total iterative time = 43.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000002 -0.000005 -0.000001
2 C 1.076963 -0.027170 2.623537 -0.000019 0.000019 0.000002
3 C -1.550205 0.076752 2.511946 0.000073 0.000020 0.000031
4 C -2.823209 0.169895 0.210628 0.003341 -0.000151 0.000094
5 H -4.890403 0.297525 0.141177 -0.003513 0.000193 -0.000109
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 3495.8 date: Sun Jun 24 16:26:19 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3497.3
Time prior to 1st pass: 3497.4
Total DFT energy = -884.157203890162
One electron energy = -3375.219266312508
Coulomb energy = 1509.910204209813
Exchange-Corr. energy = -110.755368107503
Nuclear repulsion energy = 1091.907226320036
Numeric. integr. density = 116.000017033336
Total iterative time = 24.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000001 0.000000
2 C 1.076963 -0.027170 2.623537 -0.000002 0.000073 -0.000021
3 C -1.550205 0.076752 2.511946 -0.000003 0.000079 -0.000005
4 C -2.823209 0.169895 0.210628 0.000203 -0.000353 -0.000005
5 H -4.880403 0.307525 0.141177 -0.000195 0.000258 0.000012
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 3542.9 date: Sun Jun 24 16:27:06 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3544.4
Time prior to 1st pass: 3544.5
Total DFT energy = -884.157203543165
One electron energy = -3375.223191861435
Coulomb energy = 1509.911727198083
Exchange-Corr. energy = -110.755679446991
Nuclear repulsion energy = 1091.909940567178
Numeric. integr. density = 116.000017413618
Total iterative time = 24.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 -0.000007 0.000003
2 C 1.076963 -0.027170 2.623537 0.000001 -0.000024 -0.000027
3 C -1.550205 0.076752 2.511946 -0.000006 -0.000024 0.000026
4 C -2.823209 0.169895 0.210628 -0.000141 0.000394 -0.000014
5 H -4.880403 0.287525 0.141177 0.000182 -0.000265 -0.000000
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 3591.0 date: Sun Jun 24 16:27:55 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3592.6
Time prior to 1st pass: 3592.6
Total DFT energy = -884.157202978500
One electron energy = -3375.221650931036
Coulomb energy = 1509.911151847284
Exchange-Corr. energy = -110.755586158075
Nuclear repulsion energy = 1091.908882263327
Numeric. integr. density = 116.000017364599
Total iterative time = 42.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000018 -0.000004 0.000008
2 C 1.076963 -0.027170 2.623537 -0.000018 0.000026 -0.000076
3 C -1.550205 0.076752 2.511946 -0.000261 0.000044 0.000054
4 C -2.823209 0.169895 0.210628 -0.000080 0.000014 -0.000510
5 H -4.880403 0.297525 0.151177 0.000112 0.000001 0.000503
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 3655.6 date: Sun Jun 24 16:28:59 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3657.2
Time prior to 1st pass: 3657.2
Total DFT energy = -884.157203073837
One electron energy = -3375.220943456497
Coulomb energy = 1509.910829189376
Exchange-Corr. energy = -110.755476793692
Nuclear repulsion energy = 1091.908387986977
Numeric. integr. density = 116.000017103269
Total iterative time = 42.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000007 -0.000005 -0.000005
2 C 1.076963 -0.027170 2.623537 0.000015 0.000022 0.000029
3 C -1.550205 0.076752 2.511946 0.000249 0.000012 -0.000034
4 C -2.823209 0.169895 0.210628 0.000143 0.000029 0.000494
5 H -4.880403 0.297525 0.131177 -0.000122 -0.000010 -0.000492
6 C -1.398015 0.103498 -2.010695 0.000000 0.000000 0.000000
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 3720.4 date: Sun Jun 24 16:30:04 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3721.9
Time prior to 1st pass: 3722.0
Total DFT energy = -884.157174410492
One electron energy = -3375.262365361945
Coulomb energy = 1509.932500052071
Exchange-Corr. energy = -110.755590290035
Nuclear repulsion energy = 1091.928281189416
Numeric. integr. density = 116.000017209777
Total iterative time = 51.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000012 -0.000004 0.000010
2 C 1.076963 -0.027170 2.623537 -0.000390 0.000041 0.000171
3 C -1.550205 0.076752 2.511946 0.000456 0.000020 0.000241
4 C -2.823209 0.169895 0.210628 -0.001790 0.000104 0.000784
5 H -4.880403 0.297525 0.141177 -0.000098 -0.000008 0.000244
6 C -1.388015 0.103498 -2.010695 0.006237 -0.000431 -0.000942
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 3800.3 date: Sun Jun 24 16:31:24 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3802.9
Time prior to 1st pass: 3803.0
Total DFT energy = -884.157174612337
One electron energy = -3375.181011162054
Coulomb energy = 1509.889937765440
Exchange-Corr. energy = -110.755511526306
Nuclear repulsion energy = 1091.889410310584
Numeric. integr. density = 116.000017335438
Total iterative time = 49.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000001 -0.000004 -0.000006
2 C 1.076963 -0.027170 2.623537 0.000386 0.000007 -0.000217
3 C -1.550205 0.076752 2.511946 -0.000463 0.000035 -0.000220
4 C -2.823209 0.169895 0.210628 0.001851 -0.000062 -0.000833
5 H -4.880403 0.297525 0.141177 0.000101 -0.000002 -0.000234
6 C -1.408015 0.103498 -2.010695 -0.006164 0.000319 0.000900
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 3875.2 date: Sun Jun 24 16:32:39 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3876.8
Time prior to 1st pass: 3876.8
Total DFT energy = -884.157199068974
One electron energy = -3375.215271790612
Coulomb energy = 1509.907774100623
Exchange-Corr. energy = -110.755502092802
Nuclear repulsion energy = 1091.905800713818
Numeric. integr. density = 116.000016996181
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 -0.000008 0.000001
2 C 1.076963 -0.027170 2.623537 0.000039 0.000001 -0.000042
3 C -1.550205 0.076752 2.511946 -0.000052 0.000061 -0.000011
4 C -2.823209 0.169895 0.210628 0.000107 -0.000532 -0.000006
5 H -4.880403 0.297525 0.141177 0.000009 0.000041 -0.000005
6 C -1.398015 0.113498 -2.010695 -0.000385 0.001342 0.000100
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 3941.1 date: Sun Jun 24 16:33:45 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 3942.7
Time prior to 1st pass: 3942.7
Total DFT energy = -884.157197978176
One electron energy = -3375.225688796501
Coulomb energy = 1509.913410189331
Exchange-Corr. energy = -110.755543923871
Nuclear repulsion energy = 1091.910624552866
Numeric. integr. density = 116.000017449811
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000000 0.000003
2 C 1.076963 -0.027170 2.623537 -0.000042 0.000047 -0.000004
3 C -1.550205 0.076752 2.511946 0.000044 -0.000005 0.000030
4 C -2.823209 0.169895 0.210628 -0.000063 0.000575 -0.000005
5 H -4.880403 0.297525 0.141177 -0.000008 -0.000051 0.000017
6 C -1.398015 0.093498 -2.010695 0.000369 -0.001451 -0.000158
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 4007.3 date: Sun Jun 24 16:34:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4008.9
Time prior to 1st pass: 4009.0
Total DFT energy = -884.157177932334
One electron energy = -3375.265009570110
Coulomb energy = 1509.935629972152
Exchange-Corr. energy = -110.756010737157
Nuclear repulsion energy = 1091.928212402780
Numeric. integr. density = 116.000017485091
Total iterative time = 50.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000002 -0.000005 0.000003
2 C 1.076963 -0.027170 2.623537 0.000225 0.000020 -0.000152
3 C -1.550205 0.076752 2.511946 -0.000181 0.000023 -0.000560
4 C -2.823209 0.169895 0.210628 0.001346 -0.000011 -0.002537
5 H -4.880403 0.297525 0.141177 0.000007 -0.000021 0.000048
6 C -1.398015 0.103498 -2.000695 -0.000974 0.000076 0.005539
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 4081.8 date: Sun Jun 24 16:36:05 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4083.4
Time prior to 1st pass: 4083.4
Total DFT energy = -884.157177453489
One electron energy = -3375.180180984080
Coulomb energy = 1509.888564103476
Exchange-Corr. energy = -110.755104468631
Nuclear repulsion energy = 1091.889543895745
Numeric. integr. density = 116.000016969113
Total iterative time = 42.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000014 -0.000004 -0.000009
2 C 1.076963 -0.027170 2.623537 -0.000249 0.000029 0.000116
3 C -1.550205 0.076752 2.511946 0.000172 0.000033 0.000584
4 C -2.823209 0.169895 0.210628 -0.001235 0.000048 0.002469
5 H -4.880403 0.297525 0.141177 -0.000008 0.000012 -0.000039
6 C -1.398015 0.103498 -2.020695 0.000847 -0.000182 -0.005571
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000000 0.000000
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 4150.3 date: Sun Jun 24 16:37:14 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4151.8
Time prior to 1st pass: 4151.9
Total DFT energy = -884.157176170968
One electron energy = -3375.164405473483
Coulomb energy = 1509.882949383686
Exchange-Corr. energy = -110.755218085960
Nuclear repulsion energy = 1091.879498004789
Numeric. integr. density = 116.000016327169
Total iterative time = 44.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000027 -0.000005 0.000033
2 C 1.076963 -0.027170 2.623537 0.000513 0.000007 -0.000143
3 C -1.550205 0.076752 2.511946 -0.000394 0.000046 -0.000256
4 C -2.823209 0.169895 0.210628 -0.000226 0.000025 0.000574
5 H -4.880403 0.297525 0.141177 0.000006 0.000001 0.000022
6 C -1.398015 0.103498 -2.010695 -0.002695 0.000014 -0.000102
7 C 1.289533 -0.006713 -2.068805 0.005830 -0.000123 -0.000057
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 4219.6 date: Sun Jun 24 16:38:23 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4221.1
Time prior to 1st pass: 4221.2
Total DFT energy = -884.157175425899
One electron energy = -3375.279042498626
Coulomb energy = 1509.939510223787
Exchange-Corr. energy = -110.755876804457
Nuclear repulsion energy = 1091.938233653396
Numeric. integr. density = 116.000017998221
Total iterative time = 43.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000016 -0.000003 -0.000029
2 C 1.076963 -0.027170 2.623537 -0.000517 0.000041 0.000096
3 C -1.550205 0.076752 2.511946 0.000385 0.000009 0.000278
4 C -2.823209 0.169895 0.210628 0.000281 0.000018 -0.000597
5 H -4.880403 0.297525 0.141177 -0.000007 -0.000011 -0.000009
6 C -1.398015 0.103498 -2.010695 0.002791 -0.000127 0.000046
7 C 1.269533 -0.006713 -2.068805 -0.005967 0.000156 0.000108
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 4288.1 date: Sun Jun 24 16:39:32 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4289.7
Time prior to 1st pass: 4289.7
Total DFT energy = -884.157197226688
One electron energy = -3375.217818810037
Coulomb energy = 1509.909378048118
Exchange-Corr. energy = -110.755570654727
Nuclear repulsion energy = 1091.906814189958
Numeric. integr. density = 116.000016651318
Total iterative time = 43.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 0.000051 -0.000001
2 C 1.076963 -0.027170 2.623537 -0.000027 0.000063 -0.000014
3 C -1.550205 0.076752 2.511946 0.000010 0.000006 0.000029
4 C -2.823209 0.169895 0.210628 0.000037 0.000059 -0.000036
5 H -4.880403 0.297525 0.141177 0.000003 0.000050 0.000004
6 C -1.398015 0.103498 -2.010695 0.000045 -0.000628 -0.000033
7 C 1.279533 0.003287 -2.068805 -0.000152 0.001649 -0.000099
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 4357.0 date: Sun Jun 24 16:40:41 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4358.6
Time prior to 1st pass: 4358.6
Total DFT energy = -884.157196415502
One electron energy = -3375.225565567635
Coulomb energy = 1509.914125595559
Exchange-Corr. energy = -110.755417365455
Nuclear repulsion energy = 1091.909660922028
Numeric. integr. density = 116.000017817107
Total iterative time = 25.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000011 -0.000060 -0.000001
2 C 1.076963 -0.027170 2.623537 0.000020 -0.000013 -0.000019
3 C -1.550205 0.076752 2.511946 -0.000016 0.000049 -0.000020
4 C -2.823209 0.169895 0.210628 0.000015 -0.000014 0.000013
5 H -4.880403 0.297525 0.141177 0.000002 -0.000060 0.000009
6 C -1.398015 0.103498 -2.010695 -0.000038 0.000513 -0.000009
7 C 1.279533 -0.016713 -2.068805 0.000111 -0.001622 0.000125
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 4407.4 date: Sun Jun 24 16:41:31 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4409.0
Time prior to 1st pass: 4409.1
Total DFT energy = -884.157175158821
One electron energy = -3375.313677991599
Coulomb energy = 1509.956407420963
Exchange-Corr. energy = -110.756084236535
Nuclear repulsion energy = 1091.956179648350
Numeric. integr. density = 116.000018464036
Total iterative time = 41.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000024 -0.000007 -0.000014
2 C 1.076963 -0.027170 2.623537 0.000202 0.000023 -0.000513
3 C -1.550205 0.076752 2.511946 -0.000275 0.000042 -0.000109
4 C -2.823209 0.169895 0.210628 0.000290 0.000005 0.000271
5 H -4.880403 0.297525 0.141177 0.000014 -0.000002 -0.000039
6 C -1.398015 0.103498 -2.010695 0.000287 -0.000111 -0.001116
7 C 1.279533 -0.006713 -2.058805 -0.000057 -0.000105 0.006016
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 4474.8 date: Sun Jun 24 16:42:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4476.3
Time prior to 1st pass: 4476.4
Total DFT energy = -884.157175794146
One electron energy = -3375.129457326124
Coulomb energy = 1509.865806094897
Exchange-Corr. energy = -110.755011211884
Nuclear repulsion energy = 1091.861486648964
Numeric. integr. density = 116.000015857662
Total iterative time = 42.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000034 -0.000001 0.000019
2 C 1.076963 -0.027170 2.623537 -0.000202 0.000026 0.000459
3 C -1.550205 0.076752 2.511946 0.000264 0.000013 0.000130
4 C -2.823209 0.169895 0.210628 -0.000238 0.000037 -0.000288
5 H -4.880403 0.297525 0.141177 -0.000016 -0.000007 0.000051
6 C -1.398015 0.103498 -2.010695 -0.000310 0.000004 0.001064
7 C 1.279533 -0.006713 -2.078805 0.000107 0.000132 -0.005932
8 C 2.423792 -0.089568 0.353725 0.000000 0.000000 0.000000
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4542.0 date: Sun Jun 24 16:43:46 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4543.6
Time prior to 1st pass: 4543.6
Total DFT energy = -884.157180602725
One electron energy = -3375.164751112393
Coulomb energy = 1509.879854122056
Exchange-Corr. energy = -110.755120952354
Nuclear repulsion energy = 1091.882837339966
Numeric. integr. density = 116.000017017957
Total iterative time = 50.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000106 0.000011 -0.000098
2 C 1.076963 -0.027170 2.623537 -0.001522 0.000033 0.001100
3 C -1.550205 0.076752 2.511946 -0.000337 0.000052 0.000232
4 C -2.823209 0.169895 0.210628 0.000013 0.000015 0.000029
5 H -4.880403 0.297525 0.141177 0.000007 -0.000005 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000243 -0.000057 -0.000296
7 C 1.279533 -0.006713 -2.068805 -0.001342 0.000085 -0.000747
8 C 2.433792 -0.089568 0.353725 0.004987 -0.000256 -0.000272
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4619.1 date: Sun Jun 24 16:45:03 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4620.7
Time prior to 1st pass: 4620.8
Total DFT energy = -884.157181112447
One electron energy = -3375.278844674634
Coulomb energy = 1509.942662956905
Exchange-Corr. energy = -110.755974290938
Nuclear repulsion energy = 1091.934974896219
Numeric. integr. density = 116.000017455592
Total iterative time = 50.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000118 -0.000019 0.000102
2 C 1.076963 -0.027170 2.623537 0.001526 0.000013 -0.001174
3 C -1.550205 0.076752 2.511946 0.000329 0.000003 -0.000215
4 C -2.823209 0.169895 0.210628 0.000039 0.000028 -0.000047
5 H -4.880403 0.297525 0.141177 -0.000006 -0.000004 0.000005
6 C -1.398015 0.103498 -2.010695 0.000230 -0.000053 0.000245
7 C 1.279533 -0.006713 -2.068805 0.001309 -0.000058 0.000810
8 C 2.413792 -0.089568 0.353725 -0.004882 0.000134 0.000279
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4694.7 date: Sun Jun 24 16:46:18 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4696.2
Time prior to 1st pass: 4696.3
Total DFT energy = -884.157199193335
One electron energy = -3375.220076139217
Coulomb energy = 1509.910304316767
Exchange-Corr. energy = -110.755530075174
Nuclear repulsion energy = 1091.908102704289
Numeric. integr. density = 116.000017005246
Total iterative time = 42.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 0.000041 0.000007
2 C 1.076963 -0.027170 2.623537 0.000002 -0.000522 -0.000078
3 C -1.550205 0.076752 2.511946 0.000033 0.000057 0.000017
4 C -2.823209 0.169895 0.210628 0.000022 0.000001 -0.000034
5 H -4.880403 0.297525 0.141177 0.000000 -0.000009 0.000007
6 C -1.398015 0.103498 -2.010695 0.000010 -0.000019 0.000006
7 C 1.279533 -0.006713 -2.068805 0.000074 -0.000564 0.000076
8 C 2.423792 -0.079568 0.353725 -0.000173 0.001322 0.000159
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4762.5 date: Sun Jun 24 16:47:26 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4764.0
Time prior to 1st pass: 4764.1
Total DFT energy = -884.157198013737
One electron energy = -3375.220876031398
Coulomb energy = 1509.910871607381
Exchange-Corr. energy = -110.755516955122
Nuclear repulsion energy = 1091.908323365403
Numeric. integr. density = 116.000017441707
Total iterative time = 41.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000049 -0.000003
2 C 1.076963 -0.027170 2.623537 -0.000008 0.000571 0.000039
3 C -1.550205 0.076752 2.511946 -0.000043 -0.000001 0.000001
4 C -2.823209 0.169895 0.210628 0.000028 0.000042 0.000016
5 H -4.880403 0.297525 0.141177 0.000001 -0.000001 0.000006
6 C -1.398015 0.103498 -2.010695 -0.000025 -0.000090 -0.000058
7 C 1.279533 -0.006713 -2.068805 -0.000109 0.000593 -0.000033
8 C 2.423792 -0.099568 0.353725 0.000223 -0.001442 -0.000174
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4830.1 date: Sun Jun 24 16:48:34 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4831.7
Time prior to 1st pass: 4831.7
Total DFT energy = -884.157171435042
One electron energy = -3375.204346299254
Coulomb energy = 1509.902892495821
Exchange-Corr. energy = -110.755721294351
Nuclear repulsion energy = 1091.900003662743
Numeric. integr. density = 116.000017424739
Total iterative time = 49.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000128 -0.000009 -0.000168
2 C 1.076963 -0.027170 2.623537 0.000680 -0.000011 -0.002861
3 C -1.550205 0.076752 2.511946 0.000625 -0.000023 0.000242
4 C -2.823209 0.169895 0.210628 0.000030 0.000026 -0.000517
5 H -4.880403 0.297525 0.141177 0.000002 -0.000005 -0.000005
6 C -1.398015 0.103498 -2.010695 -0.000627 -0.000018 0.000181
7 C 1.279533 -0.006713 -2.068805 -0.000393 0.000075 -0.002453
8 C 2.423792 -0.089568 0.363725 -0.000303 0.000112 0.006821
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4905.7 date: Sun Jun 24 16:49:49 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4907.2
Time prior to 1st pass: 4907.3
Total DFT energy = -884.157171296200
One electron energy = -3375.238917305981
Coulomb energy = 1509.919496933742
Exchange-Corr. energy = -110.755382022405
Nuclear repulsion energy = 1091.917631098443
Numeric. integr. density = 116.000017101482
Total iterative time = 50.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000138 0.000000 0.000169
2 C 1.076963 -0.027170 2.623537 -0.000631 0.000058 0.002739
3 C -1.550205 0.076752 2.511946 -0.000633 0.000078 -0.000224
4 C -2.823209 0.169895 0.210628 0.000018 0.000017 0.000499
5 H -4.880403 0.297525 0.141177 -0.000000 -0.000004 0.000017
6 C -1.398015 0.103498 -2.010695 0.000615 -0.000091 -0.000233
7 C 1.279533 -0.006713 -2.068805 0.000401 -0.000051 0.002581
8 C 2.423792 -0.089568 0.343725 0.000253 -0.000225 -0.006838
9 C 2.780492 0.103119 -4.486096 0.000000 0.000000 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4981.5 date: Sun Jun 24 16:51:05 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 4983.1
Time prior to 1st pass: 4983.1
Total DFT energy = -884.157166731578
One electron energy = -3375.099151115944
Coulomb energy = 1509.849703953407
Exchange-Corr. energy = -110.755384895087
Nuclear repulsion energy = 1091.847665326046
Numeric. integr. density = 116.000008253647
Total iterative time = 41.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000003 -0.000007
2 C 1.076963 -0.027170 2.623537 -0.000025 0.000022 -0.000075
3 C -1.550205 0.076752 2.511946 0.000001 0.000027 0.000026
4 C -2.823209 0.169895 0.210628 -0.000012 0.000026 -0.000043
5 H -4.880403 0.297525 0.141177 -0.000006 -0.000005 0.000016
6 C -1.398015 0.103498 -2.010695 -0.000187 -0.000036 0.000238
7 C 1.279533 -0.006713 -2.068805 -0.001149 0.000003 0.000535
8 C 2.423792 -0.089568 0.353725 0.000176 -0.000098 -0.000034
9 C 2.790492 0.103119 -4.486096 0.005511 0.000148 0.000569
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 5048.4 date: Sun Jun 24 16:52:12 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5049.9
Time prior to 1st pass: 5050.0
Total DFT energy = -884.157178025891
One electron energy = -3375.343530681456
Coulomb energy = 1509.972285925233
Exchange-Corr. energy = -110.755666956352
Nuclear repulsion energy = 1091.969733686685
Numeric. integr. density = 116.000017055970
Total iterative time = 40.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 -0.000005 0.000012
2 C 1.076963 -0.027170 2.623537 0.000023 0.000027 0.000029
3 C -1.550205 0.076752 2.511946 -0.000009 0.000028 -0.000008
4 C -2.823209 0.169895 0.210628 0.000062 0.000017 0.000025
5 H -4.880403 0.297525 0.141177 0.000006 -0.000004 -0.000003
6 C -1.398015 0.103498 -2.010695 0.000176 -0.000073 -0.000290
7 C 1.279533 -0.006713 -2.068805 0.001122 0.000024 -0.000500
8 C 2.423792 -0.089568 0.353725 -0.000137 -0.000019 0.000020
9 C 2.770492 0.103119 -4.486096 -0.005467 0.000093 -0.000513
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 5114.7 date: Sun Jun 24 16:53:18 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5116.3
Time prior to 1st pass: 5116.3
Total DFT energy = -884.157177964623
One electron energy = -3375.200209466801
Coulomb energy = 1509.900211277428
Exchange-Corr. energy = -110.755380925713
Nuclear repulsion energy = 1091.898201150463
Numeric. integr. density = 116.000017340057
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000002 -0.000005 0.000012
2 C 1.076963 -0.027170 2.623537 0.000003 0.000082 -0.000012
3 C -1.550205 0.076752 2.511946 -0.000000 0.000025 0.000004
4 C -2.823209 0.169895 0.210628 0.000022 0.000079 -0.000003
5 H -4.880403 0.297525 0.141177 -0.000010 -0.000005 0.000007
6 C -1.398015 0.103498 -2.010695 0.000036 0.000005 -0.000021
7 C 1.279533 -0.006713 -2.068805 -0.000095 -0.000655 0.000163
8 C 2.423792 -0.089568 0.353725 -0.000014 0.000005 -0.000026
9 C 2.780492 0.113119 -4.486096 0.000028 0.005258 -0.000107
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 5166.6 date: Sun Jun 24 16:54:10 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5168.2
Time prior to 1st pass: 5168.3
Total DFT energy = -884.157179603508
One electron energy = -3375.241744791966
Coulomb energy = 1509.921462463306
Exchange-Corr. energy = -110.755672719648
Nuclear repulsion energy = 1091.918775444800
Numeric. integr. density = 116.000017128436
Total iterative time = 25.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000004 -0.000008
2 C 1.076963 -0.027170 2.623537 0.000003 -0.000034 -0.000033
3 C -1.550205 0.076752 2.511946 -0.000009 0.000031 0.000020
4 C -2.823209 0.169895 0.210628 0.000026 -0.000036 -0.000020
5 H -4.880403 0.297525 0.141177 0.000010 -0.000005 0.000006
6 C -1.398015 0.103498 -2.010695 -0.000043 -0.000113 -0.000032
7 C 1.279533 -0.006713 -2.068805 0.000057 0.000684 -0.000108
8 C 2.423792 -0.089568 0.353725 0.000053 -0.000127 -0.000005
9 C 2.780492 0.093119 -4.486096 -0.000031 -0.005177 0.000083
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 5217.5 date: Sun Jun 24 16:55:01 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5219.0
Time prior to 1st pass: 5219.1
Total DFT energy = -884.157180559668
One electron energy = -3375.417292827285
Coulomb energy = 1510.009297274187
Exchange-Corr. energy = -110.755748094490
Nuclear repulsion energy = 1092.006563087919
Numeric. integr. density = 116.000016919434
Total iterative time = 41.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000003 -0.000004 -0.000004
2 C 1.076963 -0.027170 2.623537 -0.000040 0.000030 -0.000022
3 C -1.550205 0.076752 2.511946 0.000019 0.000027 -0.000006
4 C -2.823209 0.169895 0.210628 -0.000021 0.000031 0.000011
5 H -4.880403 0.297525 0.141177 -0.000005 -0.000006 0.000011
6 C -1.398015 0.103498 -2.010695 0.000140 -0.000027 0.000017
7 C 1.279533 -0.006713 -2.068805 0.000514 0.000043 -0.001633
8 C 2.423792 -0.089568 0.353725 0.000111 -0.000054 -0.000304
9 C 2.780492 0.103119 -4.476096 0.000497 0.000005 0.004964
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 5286.2 date: Sun Jun 24 16:56:10 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5287.8
Time prior to 1st pass: 5287.9
Total DFT energy = -884.157169717298
One electron energy = -3375.025646514247
Coulomb energy = 1509.812868652743
Exchange-Corr. energy = -110.755326215939
Nuclear repulsion energy = 1091.810934360145
Numeric. integr. density = 116.000008341181
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000004 0.000008
2 C 1.076963 -0.027170 2.623537 0.000037 0.000018 -0.000024
3 C -1.550205 0.076752 2.511946 -0.000028 0.000029 0.000022
4 C -2.823209 0.169895 0.210628 0.000071 0.000012 -0.000028
5 H -4.880403 0.297525 0.141177 0.000006 -0.000004 0.000002
6 C -1.398015 0.103498 -2.010695 -0.000149 -0.000083 -0.000067
7 C 1.279533 -0.006713 -2.068805 -0.000517 -0.000014 0.001640
8 C 2.423792 -0.089568 0.353725 -0.000069 -0.000065 0.000286
9 C 2.780492 0.103119 -4.496096 -0.000591 0.000189 -0.004907
10 H 3.131979 -1.819578 -5.210400 0.000000 0.000000 0.000000
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 5354.8 date: Sun Jun 24 16:57:18 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5356.3
Time prior to 1st pass: 5356.4
Total DFT energy = -884.157202434345
One electron energy = -3375.202899059145
Coulomb energy = 1509.902526996967
Exchange-Corr. energy = -110.755252803294
Nuclear repulsion energy = 1091.898422431127
Numeric. integr. density = 116.000017112344
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000002 -0.000004 0.000008
2 C 1.076963 -0.027170 2.623537 -0.000011 0.000020 -0.000018
3 C -1.550205 0.076752 2.511946 -0.000011 0.000028 0.000007
4 C -2.823209 0.169895 0.210628 0.000018 0.000012 -0.000014
5 H -4.880403 0.297525 0.141177 0.000009 -0.000005 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000003 -0.000074 -0.000012
7 C 1.279533 -0.006713 -2.068805 -0.000068 0.000165 0.000063
8 C 2.423792 -0.089568 0.353725 0.000020 -0.000050 -0.000009
9 C 2.780492 0.103119 -4.486096 -0.000475 0.000490 0.000187
10 H 3.141979 -1.819578 -5.210400 0.000507 -0.000437 -0.000203
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 5406.2 date: Sun Jun 24 16:58:10 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5407.8
Time prior to 1st pass: 5407.8
Total DFT energy = -884.157202286317
One electron energy = -3375.239733853868
Coulomb energy = 1509.919520287180
Exchange-Corr. energy = -110.755803859488
Nuclear repulsion energy = 1091.918815139859
Numeric. integr. density = 116.000017299842
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000008 -0.000004 -0.000003
2 C 1.076963 -0.027170 2.623537 0.000007 0.000029 -0.000031
3 C -1.550205 0.076752 2.511946 0.000003 0.000027 0.000012
4 C -2.823209 0.169895 0.210628 0.000030 0.000031 -0.000001
5 H -4.880403 0.297525 0.141177 -0.000007 -0.000005 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000011 -0.000036 -0.000041
7 C 1.279533 -0.006713 -2.068805 0.000036 -0.000138 -0.000012
8 C 2.423792 -0.089568 0.353725 0.000026 -0.000066 0.000001
9 C 2.780492 0.103119 -4.486096 0.000454 -0.000309 -0.000149
10 H 3.121979 -1.819578 -5.210400 -0.000492 0.000422 0.000185
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 5457.8 date: Sun Jun 24 16:59:01 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5459.4
Time prior to 1st pass: 5459.5
Total DFT energy = -884.157190538529
One electron energy = -3375.256981930795
Coulomb energy = 1509.928195292708
Exchange-Corr. energy = -110.757049639271
Nuclear repulsion energy = 1091.928645738828
Numeric. integr. density = 116.000017369199
Total iterative time = 25.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000002 0.000022
2 C 1.076963 -0.027170 2.623537 0.000034 0.000018 -0.000035
3 C -1.550205 0.076752 2.511946 -0.000030 0.000028 0.000058
4 C -2.823209 0.169895 0.210628 0.000022 0.000017 -0.000044
5 H -4.880403 0.297525 0.141177 -0.000023 -0.000001 0.000011
6 C -1.398015 0.103498 -2.010695 0.000024 -0.000039 -0.000041
7 C 1.279533 -0.006713 -2.068805 -0.000008 0.000065 0.000018
8 C 2.423792 -0.089568 0.353725 0.000019 -0.000049 -0.000050
9 C 2.780492 0.103119 -4.486096 0.000362 -0.002613 -0.000784
10 H 3.131979 -1.809578 -5.210400 -0.000438 0.002925 0.000917
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 5509.5 date: Sun Jun 24 16:59:53 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5511.1
Time prior to 1st pass: 5511.1
Total DFT energy = -884.157190771238
One electron energy = -3375.185779243257
Coulomb energy = 1509.893885661829
Exchange-Corr. energy = -110.754024464350
Nuclear repulsion energy = 1091.888727274542
Numeric. integr. density = 116.000017080804
Total iterative time = 25.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 -0.000006 -0.000018
2 C 1.076963 -0.027170 2.623537 -0.000038 0.000030 -0.000014
3 C -1.550205 0.076752 2.511946 0.000026 0.000027 -0.000034
4 C -2.823209 0.169895 0.210628 0.000033 0.000025 0.000030
5 H -4.880403 0.297525 0.141177 0.000019 -0.000008 0.000001
6 C -1.398015 0.103498 -2.010695 -0.000053 -0.000061 -0.000009
7 C 1.279533 -0.006713 -2.068805 -0.000027 -0.000035 0.000038
8 C 2.423792 -0.089568 0.353725 0.000025 -0.000070 0.000037
9 C 2.780492 0.103119 -4.486096 -0.000368 0.002706 0.000774
10 H 3.131979 -1.829578 -5.210400 0.000432 -0.002853 -0.000895
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 5561.2 date: Sun Jun 24 17:00:45 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5562.7
Time prior to 1st pass: 5562.8
Total DFT energy = -884.157201152003
One electron energy = -3375.254423249121
Coulomb energy = 1509.926604224869
Exchange-Corr. energy = -110.756118086243
Nuclear repulsion energy = 1091.926735958491
Numeric. integr. density = 116.000017362955
Total iterative time = 25.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000002 -0.000004 0.000017
2 C 1.076963 -0.027170 2.623537 0.000004 0.000036 -0.000038
3 C -1.550205 0.076752 2.511946 -0.000015 0.000028 0.000020
4 C -2.823209 0.169895 0.210628 0.000026 0.000031 -0.000027
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000004 0.000007
6 C -1.398015 0.103498 -2.010695 0.000006 -0.000051 -0.000037
7 C 1.279533 -0.006713 -2.068805 0.000021 -0.000225 -0.000080
8 C 2.423792 -0.089568 0.353725 0.000035 -0.000033 -0.000014
9 C 2.780492 0.103119 -4.486096 0.000155 -0.000758 -0.000677
10 H 3.131979 -1.819578 -5.200400 -0.000193 0.000908 0.000780
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 5612.5 date: Sun Jun 24 17:01:36 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5614.1
Time prior to 1st pass: 5614.1
Total DFT energy = -884.157201006887
One electron energy = -3375.188150147039
Coulomb energy = 1509.895359090167
Exchange-Corr. energy = -110.754936464557
Nuclear repulsion energy = 1091.890526514542
Numeric. integr. density = 116.000017046639
Total iterative time = 25.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000012 -0.000004 -0.000012
2 C 1.076963 -0.027170 2.623537 -0.000005 0.000012 -0.000010
3 C -1.550205 0.076752 2.511946 0.000008 0.000028 0.000003
4 C -2.823209 0.169895 0.210628 0.000027 0.000011 0.000010
5 H -4.880403 0.297525 0.141177 0.000001 -0.000005 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000026 -0.000052 -0.000014
7 C 1.279533 -0.006713 -2.068805 -0.000052 0.000251 0.000129
8 C 2.423792 -0.089568 0.353725 0.000008 -0.000085 -0.000002
9 C 2.780492 0.103119 -4.486096 -0.000180 0.000924 0.000716
10 H 3.131979 -1.819578 -5.220400 0.000202 -0.000907 -0.000800
11 H 1.747437 1.132898 -5.961922 0.000000 0.000000 0.000000
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 5663.8 date: Sun Jun 24 17:02:27 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5665.4
Time prior to 1st pass: 5665.5
Total DFT energy = -884.157198929715
One electron energy = -3375.218626075216
Coulomb energy = 1509.910135869990
Exchange-Corr. energy = -110.756292341710
Nuclear repulsion energy = 1091.907583617221
Numeric. integr. density = 116.000017463348
Total iterative time = 25.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 -0.000005 0.000001
2 C 1.076963 -0.027170 2.623537 0.000013 0.000032 -0.000022
3 C -1.550205 0.076752 2.511946 -0.000005 0.000028 0.000009
4 C -2.823209 0.169895 0.210628 0.000009 0.000029 -0.000014
5 H -4.880403 0.297525 0.141177 0.000013 -0.000007 0.000006
6 C -1.398015 0.103498 -2.010695 0.000023 -0.000083 -0.000044
7 C 1.279533 -0.006713 -2.068805 0.000084 -0.000096 0.000166
8 C 2.423792 -0.089568 0.353725 0.000001 -0.000051 0.000015
9 C 2.780492 0.103119 -4.486096 -0.001152 0.000781 -0.000921
10 H 3.131979 -1.819578 -5.210400 -0.000028 0.000000 -0.000058
11 H 1.757437 1.132898 -5.961922 0.001248 -0.000773 0.000990
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 5716.0 date: Sun Jun 24 17:03:19 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5717.5
Time prior to 1st pass: 5717.6
Total DFT energy = -884.157198500115
One electron energy = -3375.223986384331
Coulomb energy = 1509.911847606555
Exchange-Corr. energy = -110.754764124563
Nuclear repulsion energy = 1091.909704402224
Numeric. integr. density = 116.000017024395
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000003 0.000004
2 C 1.076963 -0.027170 2.623537 -0.000011 0.000017 -0.000028
3 C -1.550205 0.076752 2.511946 -0.000001 0.000027 0.000018
4 C -2.823209 0.169895 0.210628 0.000036 0.000014 -0.000004
5 H -4.880403 0.297525 0.141177 -0.000015 -0.000002 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000031 -0.000024 -0.000010
7 C 1.279533 -0.006713 -2.068805 -0.000105 0.000122 -0.000125
8 C 2.423792 -0.089568 0.353725 0.000039 -0.000067 -0.000032
9 C 2.780492 0.103119 -4.486096 0.001126 -0.000598 0.000948
10 H 3.131979 -1.819578 -5.210400 0.000039 -0.000005 0.000043
11 H 1.737437 1.132898 -5.961922 -0.001271 0.000702 -0.000997
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 5767.0 date: Sun Jun 24 17:04:10 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5768.5
Time prior to 1st pass: 5768.6
Total DFT energy = -884.157199634427
One electron energy = -3375.197686131617
Coulomb energy = 1509.899923472522
Exchange-Corr. energy = -110.754761810917
Nuclear repulsion energy = 1091.895324835585
Numeric. integr. density = 116.000017250782
Total iterative time = 25.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000007 -0.000006 -0.000005
2 C 1.076963 -0.027170 2.623537 -0.000009 0.000026 -0.000029
3 C -1.550205 0.076752 2.511946 -0.000001 0.000028 -0.000007
4 C -2.823209 0.169895 0.210628 0.000015 0.000025 -0.000000
5 H -4.880403 0.297525 0.141177 0.000021 -0.000008 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000014 -0.000071 -0.000024
7 C 1.279533 -0.006713 -2.068805 -0.000000 0.000000 -0.000036
8 C 2.423792 -0.089568 0.353725 0.000031 -0.000060 0.000024
9 C 2.780492 0.103119 -4.486096 0.000643 -0.001000 0.000979
10 H 3.131979 -1.819578 -5.210400 0.000150 -0.000156 0.000194
11 H 1.747437 1.142898 -5.961922 -0.000758 0.001120 -0.001037
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 5820.0 date: Sun Jun 24 17:05:04 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5821.6
Time prior to 1st pass: 5821.7
Total DFT energy = -884.157198884798
One electron energy = -3375.244909632308
Coulomb energy = 1509.922091077991
Exchange-Corr. energy = -110.756299921644
Nuclear repulsion energy = 1091.921919591163
Numeric. integr. density = 116.000017208035
Total iterative time = 25.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000003 0.000007
2 C 1.076963 -0.027170 2.623537 0.000004 0.000022 -0.000021
3 C -1.550205 0.076752 2.511946 -0.000002 0.000027 0.000023
4 C -2.823209 0.169895 0.210628 0.000035 0.000018 -0.000013
5 H -4.880403 0.297525 0.141177 -0.000018 -0.000002 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000007 -0.000037 -0.000029
7 C 1.279533 -0.006713 -2.068805 -0.000036 0.000027 0.000098
8 C 2.423792 -0.089568 0.353725 0.000015 -0.000060 -0.000033
9 C 2.780492 0.103119 -4.486096 -0.000671 0.001173 -0.000966
10 H 3.131979 -1.819578 -5.210400 -0.000140 0.000147 -0.000212
11 H 1.747437 1.122898 -5.961922 0.000744 -0.001179 0.001025
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 5870.8 date: Sun Jun 24 17:05:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5872.4
Time prior to 1st pass: 5872.4
Total DFT energy = -884.157195518891
One electron energy = -3375.266894075140
Coulomb energy = 1509.933086865602
Exchange-Corr. energy = -110.756790689887
Nuclear repulsion energy = 1091.933402380535
Numeric. integr. density = 116.000016964657
Total iterative time = 25.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000004 -0.000005 0.000020
2 C 1.076963 -0.027170 2.623537 0.000019 0.000018 -0.000032
3 C -1.550205 0.076752 2.511946 -0.000034 0.000030 0.000034
4 C -2.823209 0.169895 0.210628 0.000022 0.000019 -0.000049
5 H -4.880403 0.297525 0.141177 -0.000006 -0.000003 0.000012
6 C -1.398015 0.103498 -2.010695 0.000022 -0.000062 -0.000032
7 C 1.279533 -0.006713 -2.068805 -0.000158 0.000134 -0.000199
8 C 2.423792 -0.089568 0.353725 0.000051 -0.000042 -0.000083
9 C 2.780492 0.103119 -4.486096 -0.000977 0.001047 -0.001720
10 H 3.131979 -1.819578 -5.210400 0.000057 -0.000037 0.000074
11 H 1.747437 1.132898 -5.951922 0.001018 -0.001073 0.001944
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 5921.2 date: Sun Jun 24 17:06:45 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5922.8
Time prior to 1st pass: 5922.9
Total DFT energy = -884.157195337255
One electron energy = -3375.175811628883
Coulomb energy = 1509.888952686556
Exchange-Corr. energy = -110.754274620883
Nuclear repulsion energy = 1091.883938225956
Numeric. integr. density = 116.000017451459
Total iterative time = 25.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000013 -0.000003 -0.000013
2 C 1.076963 -0.027170 2.623537 -0.000019 0.000030 -0.000018
3 C -1.550205 0.076752 2.511946 0.000028 0.000025 -0.000004
4 C -2.823209 0.169895 0.210628 0.000032 0.000023 0.000031
5 H -4.880403 0.297525 0.141177 -0.000001 -0.000005 0.000000
6 C -1.398015 0.103498 -2.010695 -0.000047 -0.000036 -0.000018
7 C 1.279533 -0.006713 -2.068805 0.000126 -0.000104 0.000245
8 C 2.423792 -0.089568 0.353725 -0.000008 -0.000075 0.000063
9 C 2.780492 0.103119 -4.486096 0.000920 -0.000849 0.001725
10 H 3.131979 -1.819578 -5.210400 -0.000045 0.000035 -0.000086
11 H 1.747437 1.132898 -5.971922 -0.001010 0.000982 -0.001937
12 H 4.631855 0.987952 -4.177489 0.000000 0.000000 0.000000
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 5971.5 date: Sun Jun 24 17:07:35 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 5973.1
Time prior to 1st pass: 5973.1
Total DFT energy = -884.157191121004
One electron energy = -3375.179880457438
Coulomb energy = 1509.890570208013
Exchange-Corr. energy = -110.753990768757
Nuclear repulsion energy = 1091.886109897178
Numeric. integr. density = 116.000017320713
Total iterative time = 25.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000001 -0.000004 0.000004
2 C 1.076963 -0.027170 2.623537 -0.000042 0.000025 -0.000020
3 C -1.550205 0.076752 2.511946 0.000000 0.000026 -0.000019
4 C -2.823209 0.169895 0.210628 0.000034 0.000022 0.000017
5 H -4.880403 0.297525 0.141177 0.000011 -0.000004 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000059 -0.000066 0.000012
7 C 1.279533 -0.006713 -2.068805 -0.000177 -0.000031 0.000015
8 C 2.423792 -0.089568 0.353725 0.000032 -0.000035 0.000046
9 C 2.780492 0.103119 -4.486096 -0.002492 -0.000931 -0.000383
10 H 3.131979 -1.819578 -5.210400 0.000045 0.000017 -0.000003
11 H 1.747437 1.132898 -5.961922 -0.000123 -0.000085 -0.000023
12 H 4.641855 0.987952 -4.177489 0.002755 0.001061 0.000403
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 6023.6 date: Sun Jun 24 17:08:27 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6025.1
Time prior to 1st pass: 6025.2
Total DFT energy = -884.157191089236
One electron energy = -3375.262918051215
Coulomb energy = 1509.931525185307
Exchange-Corr. energy = -110.757082035039
Nuclear repulsion energy = 1091.931283811711
Numeric. integr. density = 116.000017074469
Total iterative time = 25.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000011 -0.000004 0.000002
2 C 1.076963 -0.027170 2.623537 0.000040 0.000023 -0.000029
3 C -1.550205 0.076752 2.511946 -0.000006 0.000029 0.000047
4 C -2.823209 0.169895 0.210628 0.000021 0.000020 -0.000033
5 H -4.880403 0.297525 0.141177 -0.000018 -0.000004 0.000008
6 C -1.398015 0.103498 -2.010695 0.000032 -0.000033 -0.000062
7 C 1.279533 -0.006713 -2.068805 0.000146 0.000060 0.000035
8 C 2.423792 -0.089568 0.353725 0.000011 -0.000082 -0.000062
9 C 2.780492 0.103119 -4.486096 0.002536 0.001143 0.000427
10 H 3.131979 -1.819578 -5.210400 -0.000036 -0.000019 -0.000010
11 H 1.747437 1.132898 -5.961922 0.000103 0.000024 0.000003
12 H 4.621855 0.987952 -4.177489 -0.002804 -0.001164 -0.000417
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 6075.4 date: Sun Jun 24 17:09:19 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6076.9
Time prior to 1st pass: 6077.0
Total DFT energy = -884.157200506522
One electron energy = -3375.199674590651
Coulomb energy = 1509.900958766364
Exchange-Corr. energy = -110.754883601983
Nuclear repulsion energy = 1091.896398919749
Numeric. integr. density = 116.000017254372
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000013 -0.000006 -0.000013
2 C 1.076963 -0.027170 2.623537 0.000000 0.000028 -0.000014
3 C -1.550205 0.076752 2.511946 0.000008 0.000028 0.000009
4 C -2.823209 0.169895 0.210628 0.000031 0.000023 -0.000007
5 H -4.880403 0.297525 0.141177 0.000003 -0.000006 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000035 -0.000048 -0.000021
7 C 1.279533 -0.006713 -2.068805 0.000037 -0.000003 -0.000026
8 C 2.423792 -0.089568 0.353725 0.000019 -0.000076 -0.000006
9 C 2.780492 0.103119 -4.486096 -0.001047 -0.000831 -0.000128
10 H 3.131979 -1.819578 -5.210400 -0.000250 -0.000130 -0.000051
11 H 1.747437 1.132898 -5.961922 0.000129 0.000048 -0.000010
12 H 4.631855 0.997952 -4.177489 0.001123 0.000929 0.000203
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 6127.2 date: Sun Jun 24 17:10:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6128.7
Time prior to 1st pass: 6128.8
Total DFT energy = -884.157199866359
One electron energy = -3375.242869479493
Coulomb energy = 1509.921009331410
Exchange-Corr. energy = -110.756172952599
Nuclear repulsion energy = 1091.920833234323
Numeric. integr. density = 116.000017204566
Total iterative time = 25.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000002 -0.000003 0.000017
2 C 1.076963 -0.027170 2.623537 -0.000002 0.000021 -0.000033
3 C -1.550205 0.076752 2.511946 -0.000015 0.000027 0.000013
4 C -2.823209 0.169895 0.210628 0.000021 0.000020 -0.000010
5 H -4.880403 0.297525 0.141177 -0.000005 -0.000003 0.000008
6 C -1.398015 0.103498 -2.010695 0.000014 -0.000056 -0.000030
7 C 1.279533 -0.006713 -2.068805 -0.000072 0.000031 0.000077
8 C 2.423792 -0.089568 0.353725 0.000024 -0.000043 -0.000011
9 C 2.780492 0.103119 -4.486096 0.001034 0.000998 0.000161
10 H 3.131979 -1.819578 -5.210400 0.000263 0.000125 0.000037
11 H 1.747437 1.132898 -5.961922 -0.000152 -0.000108 -0.000013
12 H 4.631855 0.977952 -4.177489 -0.001114 -0.000986 -0.000204
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 6179.7 date: Sun Jun 24 17:11:03 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6181.2
Time prior to 1st pass: 6181.3
Total DFT energy = -884.157202045872
One electron energy = -3375.242383116813
Coulomb energy = 1509.920503824124
Exchange-Corr. energy = -110.755359047502
Nuclear repulsion energy = 1091.920036294319
Numeric. integr. density = 116.000016947445
Total iterative time = 25.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000003 0.000011
2 C 1.076963 -0.027170 2.623537 -0.000002 0.000017 -0.000022
3 C -1.550205 0.076752 2.511946 -0.000012 0.000029 0.000013
4 C -2.823209 0.169895 0.210628 0.000038 0.000012 -0.000009
5 H -4.880403 0.297525 0.141177 -0.000002 -0.000004 0.000003
6 C -1.398015 0.103498 -2.010695 0.000004 -0.000054 -0.000068
7 C 1.279533 -0.006713 -2.068805 0.000252 0.000142 0.000047
8 C 2.423792 -0.089568 0.353725 0.000022 -0.000046 0.000006
9 C 2.780492 0.103119 -4.486096 -0.000408 -0.000100 -0.000521
10 H 3.131979 -1.819578 -5.210400 -0.000101 -0.000027 -0.000022
11 H 1.747437 1.132898 -5.961922 -0.000172 -0.000148 -0.000022
12 H 4.631855 0.987952 -4.167489 0.000412 0.000170 0.000619
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 6231.6 date: Sun Jun 24 17:11:55 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6233.1
Time prior to 1st pass: 6233.2
Total DFT energy = -884.157202110476
One electron energy = -3375.200213990636
Coulomb energy = 1509.901495195512
Exchange-Corr. energy = -110.755694214503
Nuclear repulsion energy = 1091.897210899150
Numeric. integr. density = 116.000017561952
Total iterative time = 25.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000005 -0.000006
2 C 1.076963 -0.027170 2.623537 0.000000 0.000032 -0.000025
3 C -1.550205 0.076752 2.511946 0.000003 0.000027 0.000009
4 C -2.823209 0.169895 0.210628 0.000013 0.000031 -0.000009
5 H -4.880403 0.297525 0.141177 0.000001 -0.000005 0.000009
6 C -1.398015 0.103498 -2.010695 -0.000021 -0.000052 0.000017
7 C 1.279533 -0.006713 -2.068805 -0.000283 -0.000115 0.000001
8 C 2.423792 -0.089568 0.353725 0.000021 -0.000072 -0.000023
9 C 2.780492 0.103119 -4.486096 0.000375 0.000268 0.000552
10 H 3.131979 -1.819578 -5.210400 0.000112 0.000022 0.000006
11 H 1.747437 1.132898 -5.961922 0.000151 0.000088 -0.000001
12 H 4.631855 0.987952 -4.187489 -0.000386 -0.000228 -0.000612
13 N 5.215594 -0.279814 0.636430 0.000000 0.000000 0.000000
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 6283.9 date: Sun Jun 24 17:12:47 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6285.4
Time prior to 1st pass: 6285.5
Total DFT energy = -884.157176930891
One electron energy = -3375.121349441766
Coulomb energy = 1509.863849090762
Exchange-Corr. energy = -110.756923488251
Nuclear repulsion energy = 1091.857246908364
Numeric. integr. density = 116.000017838150
Total iterative time = 51.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000011 -0.000020 -0.000026
2 C 1.076963 -0.027170 2.623537 -0.000382 0.000072 0.000154
3 C -1.550205 0.076752 2.511946 0.000061 0.000035 0.000031
4 C -2.823209 0.169895 0.210628 0.000035 0.000021 -0.000023
5 H -4.880403 0.297525 0.141177 -0.000005 -0.000006 0.000005
6 C -1.398015 0.103498 -2.010695 0.000022 -0.000042 -0.000030
7 C 1.279533 -0.006713 -2.068805 -0.000166 0.000009 -0.000191
8 C 2.423792 -0.089568 0.353725 -0.000927 -0.000090 0.000024
9 C 2.780492 0.103119 -4.486096 -0.000038 0.000109 0.000038
10 H 3.131979 -1.819578 -5.210400 0.000017 -0.000006 0.000011
11 H 1.747437 1.132898 -5.961922 -0.000031 -0.000031 -0.000008
12 H 4.631855 0.987952 -4.177489 0.000029 -0.000055 0.000023
13 N 5.225594 -0.279814 0.636430 0.005739 -0.000492 -0.000005
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 1(-) wall time: 6361.9 date: Sun Jun 24 17:14:05 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6363.5
Time prior to 1st pass: 6363.6
Total DFT energy = -884.157176215464
One electron energy = -3375.321753220396
Coulomb energy = 1509.958490896094
Exchange-Corr. energy = -110.754168291532
Nuclear repulsion energy = 1091.960254400370
Numeric. integr. density = 116.000016713338
Total iterative time = 51.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000021 0.000012 0.000030
2 C 1.076963 -0.027170 2.623537 0.000387 -0.000025 -0.000203
3 C -1.550205 0.076752 2.511946 -0.000072 0.000020 -0.000013
4 C -2.823209 0.169895 0.210628 0.000015 0.000022 0.000005
5 H -4.880403 0.297525 0.141177 0.000005 -0.000004 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000037 -0.000066 -0.000022
7 C 1.279533 -0.006713 -2.068805 0.000139 0.000018 0.000243
8 C 2.423792 -0.089568 0.353725 0.001031 -0.000034 -0.000030
9 C 2.780492 0.103119 -4.486096 0.000018 0.000063 -0.000003
10 H 3.131979 -1.819578 -5.210400 -0.000006 -0.000002 -0.000027
11 H 1.747437 1.132898 -5.961922 0.000007 -0.000028 -0.000017
12 H 4.631855 0.987952 -4.177489 -0.000009 -0.000006 -0.000023
13 N 5.205594 -0.279814 0.636430 -0.005838 0.000499 -0.000040
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 2(+) wall time: 6439.5 date: Sun Jun 24 17:15:23 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6441.1
Time prior to 1st pass: 6441.1
Total DFT energy = -884.157185444158
One electron energy = -3375.224729270290
Coulomb energy = 1509.913242901089
Exchange-Corr. energy = -110.755270970643
Nuclear repulsion energy = 1091.909571895687
Numeric. integr. density = 116.000017298217
Total iterative time = 42.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000005 -0.000045 -0.000013
2 C 1.076963 -0.027170 2.623537 -0.000025 0.000019 -0.000023
3 C -1.550205 0.076752 2.511946 -0.000003 0.000104 0.000005
4 C -2.823209 0.169895 0.210628 0.000023 0.000011 -0.000020
5 H -4.880403 0.297525 0.141177 -0.000000 -0.000009 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000011 0.000010 -0.000021
7 C 1.279533 -0.006713 -2.068805 0.000002 -0.000003 0.000069
8 C 2.423792 -0.089568 0.353725 0.000035 -0.000742 0.000095
9 C 2.780492 0.103119 -4.486096 -0.000002 0.000019 0.000027
10 H 3.131979 -1.819578 -5.210400 0.000004 -0.000004 -0.000032
11 H 1.747437 1.132898 -5.961922 0.000002 -0.000027 -0.000011
12 H 4.631855 0.987952 -4.177489 0.000014 -0.000003 -0.000003
13 N 5.215594 -0.269814 0.636430 -0.000503 0.003957 0.002964
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 2(-) wall time: 6509.2 date: Sun Jun 24 17:16:33 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6510.8
Time prior to 1st pass: 6510.8
Total DFT energy = -884.157185614254
One electron energy = -3375.216731078154
Coulomb energy = 1509.908250774283
Exchange-Corr. energy = -110.755784947644
Nuclear repulsion energy = 1091.907079637262
Numeric. integr. density = 116.000017131820
Total iterative time = 42.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000016 0.000037 0.000016
2 C 1.076963 -0.027170 2.623537 0.000022 0.000029 -0.000023
3 C -1.550205 0.076752 2.511946 -0.000007 -0.000048 0.000014
4 C -2.823209 0.169895 0.210628 0.000028 0.000032 0.000003
5 H -4.880403 0.297525 0.141177 0.000002 -0.000000 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000005 -0.000119 -0.000031
7 C 1.279533 -0.006713 -2.068805 -0.000035 0.000030 -0.000020
8 C 2.423792 -0.089568 0.353725 0.000011 0.000625 -0.000107
9 C 2.780492 0.103119 -4.486096 -0.000019 0.000154 0.000008
10 H 3.131979 -1.819578 -5.210400 0.000008 -0.000004 0.000016
11 H 1.747437 1.132898 -5.961922 -0.000026 -0.000032 -0.000015
12 H 4.631855 0.987952 -4.177489 0.000007 -0.000058 0.000004
13 N 5.215594 -0.289814 0.636430 0.000498 -0.003950 -0.002998
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 3(+) wall time: 6576.9 date: Sun Jun 24 17:17:40 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6578.5
Time prior to 1st pass: 6578.6
Total DFT energy = -884.157168324992
One electron energy = -3375.198157326286
Coulomb energy = 1509.899726252586
Exchange-Corr. energy = -110.755788585004
Nuclear repulsion energy = 1091.897051333712
Numeric. integr. density = 116.000016835647
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000017 -0.000008 -0.000023
2 C 1.076963 -0.027170 2.623537 0.000264 0.000003 0.000112
3 C -1.550205 0.076752 2.511946 0.000016 0.000027 -0.000058
4 C -2.823209 0.169895 0.210628 0.000024 0.000025 -0.000055
5 H -4.880403 0.297525 0.141177 -0.000000 -0.000003 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000031 -0.000069 -0.000079
7 C 1.279533 -0.006713 -2.068805 -0.000321 0.000023 0.000086
8 C 2.423792 -0.089568 0.353725 -0.000014 0.000022 -0.000984
9 C 2.780492 0.103119 -4.486096 0.000002 0.000070 0.000039
10 H 3.131979 -1.819578 -5.210400 -0.000004 -0.000004 -0.000027
11 H 1.747437 1.132898 -5.961922 0.000003 -0.000028 -0.000009
12 H 4.631855 0.987952 -4.177489 -0.000003 0.000001 -0.000050
13 N 5.215594 -0.279814 0.646430 0.000058 0.002999 0.007384
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 13 xyz: 3(-) wall time: 6644.8 date: Sun Jun 24 17:18:48 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6646.3
Time prior to 1st pass: 6646.4
Total DFT energy = -884.157168275978
One electron energy = -3375.245298383283
Coulomb energy = 1509.922781697540
Exchange-Corr. energy = -110.755320453967
Nuclear repulsion energy = 1091.920668863731
Numeric. integr. density = 116.000017672766
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000027 -0.000000 0.000028
2 C 1.076963 -0.027170 2.623537 -0.000265 0.000045 -0.000158
3 C -1.550205 0.076752 2.511946 -0.000027 0.000028 0.000078
4 C -2.823209 0.169895 0.210628 0.000026 0.000018 0.000036
5 H -4.880403 0.297525 0.141177 0.000002 -0.000006 0.000008
6 C -1.398015 0.103498 -2.010695 0.000015 -0.000040 0.000027
7 C 1.279533 -0.006713 -2.068805 0.000289 0.000004 -0.000037
8 C 2.423792 -0.089568 0.353725 0.000061 -0.000139 0.000969
9 C 2.780492 0.103119 -4.486096 -0.000024 0.000103 -0.000003
10 H 3.131979 -1.819578 -5.210400 0.000015 -0.000003 0.000011
11 H 1.747437 1.132898 -5.961922 -0.000027 -0.000031 -0.000016
12 H 4.631855 0.987952 -4.177489 0.000023 -0.000062 0.000051
13 N 5.215594 -0.279814 0.626430 0.000013 -0.002970 -0.007362
14 O 6.157384 0.740238 2.519231 0.000000 0.000000 0.000000
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 1(+) wall time: 6713.6 date: Sun Jun 24 17:19:57 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6715.2
Time prior to 1st pass: 6715.3
Total DFT energy = -884.157195128547
One electron energy = -3374.943530125859
Coulomb energy = 1509.771341582838
Exchange-Corr. energy = -110.753669434531
Nuclear repulsion energy = 1091.768662849004
Numeric. integr. density = 116.000017177006
Total iterative time = 42.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000037 -0.000015 -0.000003
2 C 1.076963 -0.027170 2.623537 -0.000045 0.000001 -0.000044
3 C -1.550205 0.076752 2.511946 -0.000005 0.000033 -0.000000
4 C -2.823209 0.169895 0.210628 0.000021 0.000022 -0.000022
5 H -4.880403 0.297525 0.141177 0.000005 -0.000005 0.000006
6 C -1.398015 0.103498 -2.010695 -0.000028 -0.000045 -0.000038
7 C 1.279533 -0.006713 -2.068805 -0.000077 0.000002 0.000084
8 C 2.423792 -0.089568 0.353725 -0.000285 -0.000226 -0.000438
9 C 2.780492 0.103119 -4.486096 -0.000007 0.000081 0.000013
10 H 3.131979 -1.819578 -5.210400 0.000004 -0.000002 -0.000012
11 H 1.747437 1.132898 -5.961922 -0.000009 -0.000030 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000007 -0.000028 -0.000003
13 N 5.215594 -0.279814 0.636430 -0.002049 -0.000739 -0.001521
14 O 6.167384 0.740238 2.519231 0.002064 0.000865 0.001761
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 1(-) wall time: 6782.9 date: Sun Jun 24 17:21:06 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6784.4
Time prior to 1st pass: 6784.5
Total DFT energy = -884.157195364294
One electron energy = -3375.498990802613
Coulomb energy = 1510.050655692634
Exchange-Corr. energy = -110.757401752445
Nuclear repulsion energy = 1092.048541498130
Numeric. integr. density = 116.000017339625
Total iterative time = 43.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000027 0.000006 0.000007
2 C 1.076963 -0.027170 2.623537 0.000045 0.000048 -0.000003
3 C -1.550205 0.076752 2.511946 -0.000005 0.000022 0.000020
4 C -2.823209 0.169895 0.210628 0.000029 0.000020 0.000003
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000004 0.000006
6 C -1.398015 0.103498 -2.010695 0.000013 -0.000064 -0.000014
7 C 1.279533 -0.006713 -2.068805 0.000046 0.000026 -0.000034
8 C 2.423792 -0.089568 0.353725 0.000333 0.000109 0.000430
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000093 0.000022
10 H 3.131979 -1.819578 -5.210400 0.000007 -0.000006 -0.000004
11 H 1.747437 1.132898 -5.961922 -0.000015 -0.000028 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000013 -0.000033 0.000003
13 N 5.215594 -0.279814 0.636430 0.002001 0.000773 0.001525
14 O 6.147384 0.740238 2.519231 -0.002042 -0.000857 -0.001750
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 2(+) wall time: 6851.8 date: Sun Jun 24 17:22:15 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6853.4
Time prior to 1st pass: 6853.4
Total DFT energy = -884.157197913111
One electron energy = -3375.067984710147
Coulomb energy = 1509.833882239166
Exchange-Corr. energy = -110.753636435631
Nuclear repulsion energy = 1091.830540993502
Numeric. integr. density = 116.000017355065
Total iterative time = 42.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 -0.000003 0.000012
2 C 1.076963 -0.027170 2.623537 0.000032 0.000029 -0.000050
3 C -1.550205 0.076752 2.511946 -0.000009 0.000021 0.000009
4 C -2.823209 0.169895 0.210628 0.000025 0.000022 -0.000003
5 H -4.880403 0.297525 0.141177 0.000001 -0.000004 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000001 -0.000064 -0.000034
7 C 1.279533 -0.006713 -2.068805 -0.000032 0.000032 0.000036
8 C 2.423792 -0.089568 0.353725 -0.000125 0.000065 -0.000148
9 C 2.780492 0.103119 -4.486096 -0.000008 0.000105 0.000012
10 H 3.131979 -1.819578 -5.210400 0.000009 -0.000001 -0.000001
11 H 1.747437 1.132898 -5.961922 -0.000019 -0.000032 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000003 -0.000043 0.000001
13 N 5.215594 -0.279814 0.636430 -0.000700 -0.001479 -0.001494
14 O 6.157384 0.750238 2.519231 0.000871 0.001509 0.002245
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 2(-) wall time: 6920.3 date: Sun Jun 24 17:23:24 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6921.9
Time prior to 1st pass: 6922.0
Total DFT energy = -884.157198096796
One electron energy = -3375.373907678334
Coulomb energy = 1509.987759600630
Exchange-Corr. energy = -110.757427555761
Nuclear repulsion energy = 1091.986377536669
Numeric. integr. density = 116.000017082666
Total iterative time = 41.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000006 -0.000008
2 C 1.076963 -0.027170 2.623537 -0.000034 0.000020 0.000003
3 C -1.550205 0.076752 2.511946 -0.000001 0.000034 0.000010
4 C -2.823209 0.169895 0.210628 0.000024 0.000021 -0.000016
5 H -4.880403 0.297525 0.141177 -0.000000 -0.000005 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000014 -0.000045 -0.000019
7 C 1.279533 -0.006713 -2.068805 -0.000001 -0.000005 0.000013
8 C 2.423792 -0.089568 0.353725 0.000170 -0.000185 0.000134
9 C 2.780492 0.103119 -4.486096 -0.000013 0.000068 0.000024
10 H 3.131979 -1.819578 -5.210400 0.000003 -0.000008 -0.000015
11 H 1.747437 1.132898 -5.961922 -0.000005 -0.000027 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000017 -0.000017 -0.000001
13 N 5.215594 -0.279814 0.636430 0.000661 0.001503 0.001500
14 O 6.157384 0.730238 2.519231 -0.000851 -0.001486 -0.002238
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 3(+) wall time: 6988.6 date: Sun Jun 24 17:24:32 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 6990.1
Time prior to 1st pass: 6990.2
Total DFT energy = -884.157183870224
One electron energy = -3374.932840949079
Coulomb energy = 1509.766598619439
Exchange-Corr. energy = -110.752163146422
Nuclear repulsion energy = 1091.761221605838
Numeric. integr. density = 116.000017222185
Total iterative time = 43.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000013 -0.000002 0.000033
2 C 1.076963 -0.027170 2.623537 0.000065 0.000023 -0.000093
3 C -1.550205 0.076752 2.511946 -0.000020 0.000028 0.000030
4 C -2.823209 0.169895 0.210628 0.000029 0.000017 0.000003
5 H -4.880403 0.297525 0.141177 0.000004 -0.000004 0.000009
6 C -1.398015 0.103498 -2.010695 -0.000003 -0.000043 -0.000025
7 C 1.279533 -0.006713 -2.068805 -0.000026 0.000014 0.000046
8 C 2.423792 -0.089568 0.353725 -0.000303 -0.000193 -0.000121
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000084 0.000010
10 H 3.131979 -1.819578 -5.210400 0.000011 0.000003 0.000000
11 H 1.747437 1.132898 -5.961922 -0.000016 -0.000030 -0.000009
12 H 4.631855 0.987952 -4.177489 0.000010 -0.000041 0.000004
13 N 5.215594 -0.279814 0.636430 -0.001399 -0.001496 -0.003540
14 O 6.157384 0.740238 2.529231 0.001731 0.002209 0.004296
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 14 xyz: 3(-) wall time: 7058.0 date: Sun Jun 24 17:25:41 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7059.5
Time prior to 1st pass: 7059.6
Total DFT energy = -884.157183898496
One electron energy = -3375.510596835657
Coulomb energy = 1510.055819173091
Exchange-Corr. energy = -110.758934800508
Nuclear repulsion energy = 1092.056528564579
Numeric. integr. density = 116.000017342745
Total iterative time = 42.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000002 -0.000006 -0.000030
2 C 1.076963 -0.027170 2.623537 -0.000067 0.000026 0.000046
3 C -1.550205 0.076752 2.511946 0.000010 0.000028 -0.000011
4 C -2.823209 0.169895 0.210628 0.000021 0.000025 -0.000022
5 H -4.880403 0.297525 0.141177 -0.000003 -0.000005 0.000003
6 C -1.398015 0.103498 -2.010695 -0.000012 -0.000067 -0.000028
7 C 1.279533 -0.006713 -2.068805 -0.000006 0.000013 0.000004
8 C 2.423792 -0.089568 0.353725 0.000351 0.000076 0.000108
9 C 2.780492 0.103119 -4.486096 -0.000007 0.000089 0.000025
10 H 3.131979 -1.819578 -5.210400 -0.000000 -0.000011 -0.000016
11 H 1.747437 1.132898 -5.961922 -0.000009 -0.000029 -0.000017
12 H 4.631855 0.987952 -4.177489 0.000010 -0.000019 -0.000003
13 N 5.215594 -0.279814 0.636430 0.001413 0.001592 0.003629
14 O 6.157384 0.740238 2.509231 -0.001770 -0.002272 -0.004375
15 O 6.384966 -1.493021 -0.989044 0.000000 0.000000 0.000000
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 1(+) wall time: 7127.2 date: Sun Jun 24 17:26:51 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7128.8
Time prior to 1st pass: 7128.9
Total DFT energy = -884.157193385953
One electron energy = -3374.904266839865
Coulomb energy = 1509.752180591689
Exchange-Corr. energy = -110.753284147630
Nuclear repulsion energy = 1091.748177009852
Numeric. integr. density = 116.000016899617
Total iterative time = 45.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000003 0.000006 -0.000002
2 C 1.076963 -0.027170 2.623537 -0.000048 0.000034 -0.000074
3 C -1.550205 0.076752 2.511946 -0.000030 0.000013 0.000014
4 C -2.823209 0.169895 0.210628 0.000022 0.000024 0.000005
5 H -4.880403 0.297525 0.141177 0.000005 -0.000005 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000002 -0.000059 -0.000026
7 C 1.279533 -0.006713 -2.068805 -0.000023 0.000020 0.000061
8 C 2.423792 -0.089568 0.353725 -0.000330 0.000212 0.000333
9 C 2.780492 0.103119 -4.486096 -0.000035 0.000094 -0.000011
10 H 3.131979 -1.819578 -5.210400 0.000001 -0.000003 -0.000015
11 H 1.747437 1.132898 -5.961922 -0.000009 -0.000026 -0.000017
12 H 4.631855 0.987952 -4.177489 0.000000 -0.000007 -0.000025
13 N 5.215594 -0.279814 0.636430 -0.002418 0.001218 0.001494
14 O 6.157384 0.740238 2.519231 0.000454 -0.000030 -0.000028
15 O 6.394966 -1.493021 -0.989044 0.002422 -0.001490 -0.001737
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 1(-) wall time: 7199.3 date: Sun Jun 24 17:28:03 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7200.8
Time prior to 1st pass: 7200.9
Total DFT energy = -884.157193506048
One electron energy = -3375.538449813016
Coulomb energy = 1510.069904465372
Exchange-Corr. energy = -110.757790704148
Nuclear repulsion energy = 1092.069142545744
Numeric. integr. density = 116.000017580322
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000008 -0.000015 0.000005
2 C 1.076963 -0.027170 2.623537 0.000046 0.000014 0.000027
3 C -1.550205 0.076752 2.511946 0.000021 0.000042 0.000005
4 C -2.823209 0.169895 0.210628 0.000028 0.000019 -0.000023
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000004 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000012 -0.000050 -0.000026
7 C 1.279533 -0.006713 -2.068805 -0.000009 0.000007 -0.000012
8 C 2.423792 -0.089568 0.353725 0.000379 -0.000335 -0.000351
9 C 2.780492 0.103119 -4.486096 0.000014 0.000079 0.000047
10 H 3.131979 -1.819578 -5.210400 0.000011 -0.000005 -0.000002
11 H 1.747437 1.132898 -5.961922 -0.000015 -0.000033 -0.000009
12 H 4.631855 0.987952 -4.177489 0.000020 -0.000054 0.000026
13 N 5.215594 -0.279814 0.636430 0.002383 -0.001228 -0.001555
14 O 6.157384 0.740238 2.519231 -0.000424 0.000055 0.000071
15 O 6.374966 -1.493021 -0.989044 -0.002428 0.001512 0.001764
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 2(+) wall time: 7267.8 date: Sun Jun 24 17:29:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7269.4
Time prior to 1st pass: 7269.5
Total DFT energy = -884.157195909684
One electron energy = -3375.423579732213
Coulomb energy = 1510.012369704166
Exchange-Corr. energy = -110.757842332316
Nuclear repulsion energy = 1092.011856450679
Numeric. integr. density = 116.000017301828
Total iterative time = 41.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000014 -0.000006 0.000011
2 C 1.076963 -0.027170 2.623537 0.000033 0.000042 -0.000002
3 C -1.550205 0.076752 2.511946 -0.000011 0.000023 0.000006
4 C -2.823209 0.169895 0.210628 0.000024 0.000022 -0.000005
5 H -4.880403 0.297525 0.141177 -0.000000 -0.000005 0.000008
6 C -1.398015 0.103498 -2.010695 0.000002 -0.000058 -0.000029
7 C 1.279533 -0.006713 -2.068805 -0.000044 0.000018 -0.000001
8 C 2.423792 -0.089568 0.353725 0.000243 -0.000006 -0.000178
9 C 2.780492 0.103119 -4.486096 -0.000004 0.000073 0.000036
10 H 3.131979 -1.819578 -5.210400 0.000002 0.000000 0.000002
11 H 1.747437 1.132898 -5.961922 -0.000008 -0.000025 -0.000009
12 H 4.631855 0.987952 -4.177489 0.000024 -0.000040 0.000018
13 N 5.215594 -0.279814 0.636430 0.001152 -0.001829 -0.001608
14 O 6.157384 0.740238 2.519231 0.000109 -0.000129 -0.000547
15 O 6.384966 -1.483021 -0.989044 -0.001508 0.001928 0.002278
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 2(-) wall time: 7335.0 date: Sun Jun 24 17:30:19 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7336.6
Time prior to 1st pass: 7336.7
Total DFT energy = -884.157195818305
One electron energy = -3375.018552676263
Coulomb energy = 1509.809401146097
Exchange-Corr. energy = -110.753227379250
Nuclear repulsion energy = 1091.805183091110
Numeric. integr. density = 116.000017127923
Total iterative time = 43.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000003 -0.000002 -0.000007
2 C 1.076963 -0.027170 2.623537 -0.000034 0.000007 -0.000045
3 C -1.550205 0.076752 2.511946 0.000001 0.000033 0.000013
4 C -2.823209 0.169895 0.210628 0.000025 0.000020 -0.000014
5 H -4.880403 0.297525 0.141177 0.000001 -0.000004 0.000004
6 C -1.398015 0.103498 -2.010695 -0.000016 -0.000051 -0.000024
7 C 1.279533 -0.006713 -2.068805 0.000011 0.000009 0.000050
8 C 2.423792 -0.089568 0.353725 -0.000197 -0.000110 0.000164
9 C 2.780492 0.103119 -4.486096 -0.000018 0.000100 0.000000
10 H 3.131979 -1.819578 -5.210400 0.000009 -0.000009 -0.000019
11 H 1.747437 1.132898 -5.961922 -0.000016 -0.000034 -0.000016
12 H 4.631855 0.987952 -4.177489 -0.000004 -0.000020 -0.000017
13 N 5.215594 -0.279814 0.636430 -0.001176 0.001836 0.001545
14 O 6.157384 0.740238 2.519231 -0.000075 0.000153 0.000583
15 O 6.384966 -1.503021 -0.989044 0.001492 -0.001929 -0.002246
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 3(+) wall time: 7405.2 date: Sun Jun 24 17:31:29 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7406.7
Time prior to 1st pass: 7406.8
Total DFT energy = -884.157187885284
One electron energy = -3375.413112566183
Coulomb energy = 1510.006707579250
Exchange-Corr. energy = -110.758416693413
Nuclear repulsion energy = 1092.007633795063
Numeric. integr. density = 116.000017053227
Total iterative time = 41.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000016 0.000013
2 C 1.076963 -0.027170 2.623537 -0.000013 0.000031 -0.000011
3 C -1.550205 0.076752 2.511946 -0.000001 0.000038 0.000027
4 C -2.823209 0.169895 0.210628 0.000028 0.000020 -0.000008
5 H -4.880403 0.297525 0.141177 0.000000 -0.000007 0.000007
6 C -1.398015 0.103498 -2.010695 -0.000007 -0.000038 -0.000017
7 C 1.279533 -0.006713 -2.068805 0.000003 0.000014 -0.000054
8 C 2.423792 -0.089568 0.353725 0.000289 -0.000208 0.000034
9 C 2.780492 0.103119 -4.486096 -0.000066 0.000129 -0.000032
10 H 3.131979 -1.819578 -5.210400 0.000015 0.000007 0.000005
11 H 1.747437 1.132898 -5.961922 -0.000038 -0.000031 -0.000010
12 H 4.631855 0.987952 -4.177489 -0.000007 -0.000047 0.000001
13 N 5.215594 -0.279814 0.636430 0.001354 -0.001584 -0.002869
14 O 6.157384 0.740238 2.519231 0.000231 -0.000589 -0.000637
15 O 6.384966 -1.493021 -0.979044 -0.001772 0.002292 0.003538
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 15 xyz: 3(-) wall time: 7472.3 date: Sun Jun 24 17:32:36 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7473.8
Time prior to 1st pass: 7473.9
Total DFT energy = -884.157188030469
One electron energy = -3375.029889263775
Coulomb energy = 1509.815492805085
Exchange-Corr. energy = -110.752671718658
Nuclear repulsion energy = 1091.809880146879
Numeric. integr. density = 116.000017402512
Total iterative time = 43.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000002 0.000008 -0.000010
2 C 1.076963 -0.027170 2.623537 0.000011 0.000017 -0.000036
3 C -1.550205 0.076752 2.511946 -0.000009 0.000017 -0.000008
4 C -2.823209 0.169895 0.210628 0.000021 0.000023 -0.000010
5 H -4.880403 0.297525 0.141177 0.000001 -0.000003 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000008 -0.000071 -0.000036
7 C 1.279533 -0.006713 -2.068805 -0.000036 0.000014 0.000103
8 C 2.423792 -0.089568 0.353725 -0.000244 0.000089 -0.000045
9 C 2.780492 0.103119 -4.486096 0.000045 0.000044 0.000068
10 H 3.131979 -1.819578 -5.210400 -0.000004 -0.000016 -0.000022
11 H 1.747437 1.132898 -5.961922 0.000014 -0.000028 -0.000016
12 H 4.631855 0.987952 -4.177489 0.000028 -0.000013 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.001349 0.001543 0.002784
14 O 6.157384 0.740238 2.519231 -0.000194 0.000602 0.000670
15 O 6.384966 -1.493021 -0.999044 0.001726 -0.002230 -0.003483
16 N -2.903137 0.130197 -4.386430 0.000000 0.000000 0.000000
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 1(+) wall time: 7542.1 date: Sun Jun 24 17:33:46 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7543.6
Time prior to 1st pass: 7543.7
Total DFT energy = -884.157172026976
One electron energy = -3375.286995121494
Coulomb energy = 1509.942289359519
Exchange-Corr. energy = -110.754763875894
Nuclear repulsion energy = 1091.942297610893
Numeric. integr. density = 116.000017353873
Total iterative time = 50.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 -0.000005 -0.000002
2 C 1.076963 -0.027170 2.623537 -0.000035 0.000022 -0.000011
3 C -1.550205 0.076752 2.511946 -0.000002 0.000028 0.000100
4 C -2.823209 0.169895 0.210628 0.000216 0.000004 -0.000032
5 H -4.880403 0.297525 0.141177 -0.000020 0.000003 0.000043
6 C -1.398015 0.103498 -2.010695 -0.000992 -0.000090 -0.000076
7 C 1.279533 -0.006713 -2.068805 -0.000194 0.000032 -0.000257
8 C 2.423792 -0.089568 0.353725 -0.000027 -0.000049 0.000008
9 C 2.780492 0.103119 -4.486096 0.000008 0.000086 0.000004
10 H 3.131979 -1.819578 -5.210400 -0.000002 -0.000005 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000047 -0.000042 -0.000002
12 H 4.631855 0.987952 -4.177489 0.000018 -0.000030 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000031 0.000016 -0.000021
14 O 6.157384 0.740238 2.519231 0.000016 0.000008 0.000016
15 O 6.384966 -1.493021 -0.989044 0.000014 -0.000007 -0.000001
16 N -2.893137 0.130197 -4.386430 0.006647 -0.002571 -0.000584
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 1(-) wall time: 7618.9 date: Sun Jun 24 17:35:02 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7620.4
Time prior to 1st pass: 7620.5
Total DFT energy = -884.157171931844
One electron energy = -3375.156222314276
Coulomb energy = 1509.880080580164
Exchange-Corr. energy = -110.756340726142
Nuclear repulsion energy = 1091.875310528409
Numeric. integr. density = 116.000017085960
Total iterative time = 50.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000000 -0.000003 0.000006
2 C 1.076963 -0.027170 2.623537 0.000033 0.000026 -0.000036
3 C -1.550205 0.076752 2.511946 -0.000007 0.000027 -0.000080
4 C -2.823209 0.169895 0.210628 -0.000166 0.000039 0.000014
5 H -4.880403 0.297525 0.141177 0.000021 -0.000012 -0.000032
6 C -1.398015 0.103498 -2.010695 0.000966 -0.000017 0.000010
7 C 1.279533 -0.006713 -2.068805 0.000157 -0.000004 0.000303
8 C 2.423792 -0.089568 0.353725 0.000072 -0.000069 -0.000021
9 C 2.780492 0.103119 -4.486096 -0.000029 0.000087 0.000031
10 H 3.131979 -1.819578 -5.210400 0.000013 -0.000003 -0.000008
11 H 1.747437 1.132898 -5.961922 0.000023 -0.000017 -0.000024
12 H 4.631855 0.987952 -4.177489 0.000002 -0.000030 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.000019 0.000004 -0.000004
14 O 6.157384 0.740238 2.519231 0.000016 0.000016 0.000026
15 O 6.384966 -1.493021 -0.989044 -0.000000 -0.000004 -0.000011
16 N -2.913137 0.130197 -4.386430 -0.006743 0.002677 0.000617
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 2(+) wall time: 7698.3 date: Sun Jun 24 17:36:22 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7699.9
Time prior to 1st pass: 7700.0
Total DFT energy = -884.157184350542
One electron energy = -3375.215777974399
Coulomb energy = 1509.908703953841
Exchange-Corr. energy = -110.755423753115
Nuclear repulsion energy = 1091.905313423132
Numeric. integr. density = 116.000017318329
Total iterative time = 41.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000009 0.000002
2 C 1.076963 -0.027170 2.623537 0.000014 0.000013 -0.000032
3 C -1.550205 0.076752 2.511946 0.000002 0.000104 0.000007
4 C -2.823209 0.169895 0.210628 0.000021 0.000017 0.000037
5 H -4.880403 0.297525 0.141177 0.000004 -0.000047 -0.000016
6 C -1.398015 0.103498 -2.010695 -0.000073 -0.000733 0.000022
7 C 1.279533 -0.006713 -2.068805 -0.000034 -0.000002 0.000044
8 C 2.423792 -0.089568 0.353725 0.000022 0.000007 -0.000001
9 C 2.780492 0.103119 -4.486096 -0.000029 0.000020 0.000018
10 H 3.131979 -1.819578 -5.210400 0.000027 -0.000003 -0.000017
11 H 1.747437 1.132898 -5.961922 -0.000009 -0.000002 -0.000018
12 H 4.631855 0.987952 -4.177489 -0.000000 -0.000027 -0.000011
13 N 5.215594 -0.279814 0.636430 -0.000034 0.000042 0.000019
14 O 6.157384 0.740238 2.519231 0.000017 -0.000002 0.000005
15 O 6.384966 -1.493021 -0.989044 0.000013 -0.000013 -0.000022
16 N -2.903137 0.140197 -4.386430 -0.002622 0.004177 0.001721
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 2(-) wall time: 7768.2 date: Sun Jun 24 17:37:32 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7769.8
Time prior to 1st pass: 7769.9
Total DFT energy = -884.157184542631
One electron energy = -3375.225861587806
Coulomb energy = 1509.912904410119
Exchange-Corr. energy = -110.755631101889
Nuclear repulsion energy = 1091.911403736945
Numeric. integr. density = 116.000017107837
Total iterative time = 41.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 0.000000 0.000002
2 C 1.076963 -0.027170 2.623537 -0.000016 0.000035 -0.000016
3 C -1.550205 0.076752 2.511946 -0.000012 -0.000048 0.000013
4 C -2.823209 0.169895 0.210628 0.000029 0.000026 -0.000055
5 H -4.880403 0.297525 0.141177 -0.000002 0.000037 0.000028
6 C -1.398015 0.103498 -2.010695 0.000057 0.000624 -0.000075
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000029 0.000005
8 C 2.423792 -0.089568 0.353725 0.000023 -0.000125 -0.000012
9 C 2.780492 0.103119 -4.486096 0.000008 0.000153 0.000017
10 H 3.131979 -1.819578 -5.210400 -0.000015 -0.000005 0.000000
11 H 1.747437 1.132898 -5.961922 -0.000015 -0.000056 -0.000008
12 H 4.631855 0.987952 -4.177489 0.000020 -0.000033 0.000012
13 N 5.215594 -0.279814 0.636430 -0.000016 -0.000022 -0.000043
14 O 6.157384 0.740238 2.519231 0.000015 0.000025 0.000037
15 O 6.384966 -1.493021 -0.989044 0.000001 0.000002 0.000009
16 N -2.903137 0.120197 -4.386430 0.002627 -0.004157 -0.001735
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 3(+) wall time: 7836.1 date: Sun Jun 24 17:38:40 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7837.7
Time prior to 1st pass: 7837.7
Total DFT energy = -884.157174183695
One electron energy = -3375.300994687467
Coulomb energy = 1509.948653778063
Exchange-Corr. energy = -110.754381480622
Nuclear repulsion energy = 1091.949548206331
Numeric. integr. density = 116.000016622260
Total iterative time = 50.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000009 -0.000003 -0.000005
2 C 1.076963 -0.027170 2.623537 0.000002 0.000025 -0.000019
3 C -1.550205 0.076752 2.511946 0.000064 0.000018 0.000028
4 C -2.823209 0.169895 0.210628 -0.000089 -0.000003 -0.000470
5 H -4.880403 0.297525 0.141177 -0.000011 0.000006 0.000015
6 C -1.398015 0.103498 -2.010695 -0.000004 0.000017 -0.001021
7 C 1.279533 -0.006713 -2.068805 -0.000221 0.000032 0.000126
8 C 2.423792 -0.089568 0.353725 0.000059 -0.000074 0.000040
9 C 2.780492 0.103119 -4.486096 -0.000009 0.000057 -0.000024
10 H 3.131979 -1.819578 -5.210400 0.000035 -0.000005 -0.000006
11 H 1.747437 1.132898 -5.961922 0.000038 0.000005 -0.000010
12 H 4.631855 0.987952 -4.177489 -0.000000 -0.000027 -0.000022
13 N 5.215594 -0.279814 0.636430 -0.000067 0.000007 -0.000013
14 O 6.157384 0.740238 2.519231 0.000044 0.000017 0.000034
15 O 6.384966 -1.493021 -0.989044 0.000021 -0.000004 -0.000014
16 N -2.903137 0.130197 -4.376430 -0.000545 0.001692 0.006235
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 16 xyz: 3(-) wall time: 7911.8 date: Sun Jun 24 17:39:55 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7913.4
Time prior to 1st pass: 7913.5
Total DFT energy = -884.157174357952
One electron energy = -3375.142138028879
Coulomb energy = 1509.873680364352
Exchange-Corr. energy = -110.756716235915
Nuclear repulsion energy = 1091.867999542490
Numeric. integr. density = 116.000017998639
Total iterative time = 49.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000002 -0.000006 0.000009
2 C 1.076963 -0.027170 2.623537 -0.000004 0.000024 -0.000028
3 C -1.550205 0.076752 2.511946 -0.000074 0.000038 -0.000009
4 C -2.823209 0.169895 0.210628 0.000137 0.000045 0.000444
5 H -4.880403 0.297525 0.141177 0.000012 -0.000016 -0.000003
6 C -1.398015 0.103498 -2.010695 -0.000033 -0.000128 0.000931
7 C 1.279533 -0.006713 -2.068805 0.000185 -0.000005 -0.000078
8 C 2.423792 -0.089568 0.353725 -0.000015 -0.000044 -0.000053
9 C 2.780492 0.103119 -4.486096 -0.000012 0.000116 0.000059
10 H 3.131979 -1.819578 -5.210400 -0.000024 -0.000003 -0.000010
11 H 1.747437 1.132898 -5.961922 -0.000062 -0.000064 -0.000015
12 H 4.631855 0.987952 -4.177489 0.000020 -0.000033 0.000022
13 N 5.215594 -0.279814 0.636430 0.000017 0.000011 -0.000014
14 O 6.157384 0.740238 2.519231 -0.000011 0.000007 0.000009
15 O 6.384966 -1.493021 -0.989044 -0.000008 -0.000006 0.000003
16 N -2.903137 0.130197 -4.396430 0.000663 -0.001754 -0.006257
17 O -4.928219 1.300320 -4.339406 0.000000 0.000000 0.000000
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 1(+) wall time: 7987.6 date: Sun Jun 24 17:41:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 7989.1
Time prior to 1st pass: 7989.2
Total DFT energy = -884.157180956288
One electron energy = -3375.592186922995
Coulomb energy = 1510.097029938733
Exchange-Corr. energy = -110.759289383418
Nuclear repulsion energy = 1092.097265411391
Numeric. integr. density = 116.000017340842
Total iterative time = 43.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000001 -0.000005 0.000005
2 C 1.076963 -0.027170 2.623537 0.000005 0.000027 -0.000024
3 C -1.550205 0.076752 2.511946 0.000001 0.000025 -0.000010
4 C -2.823209 0.169895 0.210628 -0.000019 0.000034 0.000055
5 H -4.880403 0.297525 0.141177 0.000015 -0.000002 -0.000023
6 C -1.398015 0.103498 -2.010695 -0.000435 0.000194 -0.000262
7 C 1.279533 -0.006713 -2.068805 0.000005 0.000020 -0.000027
8 C 2.423792 -0.089568 0.353725 0.000015 -0.000074 -0.000013
9 C 2.780492 0.103119 -4.486096 -0.000019 0.000094 0.000021
10 H 3.131979 -1.819578 -5.210400 0.000012 -0.000011 -0.000007
11 H 1.747437 1.132898 -5.961922 -0.000010 -0.000022 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000013 -0.000030 -0.000002
13 N 5.215594 -0.279814 0.636430 -0.000019 0.000046 0.000046
14 O 6.157384 0.740238 2.519231 -0.000002 -0.000004 -0.000009
15 O 6.384966 -1.493021 -0.989044 0.000017 -0.000024 -0.000033
16 N -2.903137 0.130197 -4.386430 -0.004235 0.001985 -0.000101
17 O -4.918219 1.300320 -4.339406 0.004967 -0.002685 0.000041
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 1(-) wall time: 8058.5 date: Sun Jun 24 17:42:22 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8060.0
Time prior to 1st pass: 8060.1
Total DFT energy = -884.157181094973
One electron energy = -3374.851660053222
Coulomb energy = 1509.725602974843
Exchange-Corr. energy = -110.751814022944
Nuclear repulsion energy = 1091.720690006350
Numeric. integr. density = 116.000017133492
Total iterative time = 41.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000010 -0.000004 -0.000002
2 C 1.076963 -0.027170 2.623537 -0.000007 0.000021 -0.000023
3 C -1.550205 0.076752 2.511946 -0.000011 0.000030 0.000029
4 C -2.823209 0.169895 0.210628 0.000069 0.000009 -0.000073
5 H -4.880403 0.297525 0.141177 -0.000014 -0.000008 0.000035
6 C -1.398015 0.103498 -2.010695 0.000415 -0.000299 0.000206
7 C 1.279533 -0.006713 -2.068805 -0.000039 0.000007 0.000075
8 C 2.423792 -0.089568 0.353725 0.000030 -0.000044 -0.000000
9 C 2.780492 0.103119 -4.486096 -0.000003 0.000079 0.000015
10 H 3.131979 -1.819578 -5.210400 -0.000000 0.000003 -0.000009
11 H 1.747437 1.132898 -5.961922 -0.000014 -0.000037 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000007 -0.000031 0.000003
13 N 5.215594 -0.279814 0.636430 -0.000032 -0.000027 -0.000070
14 O 6.157384 0.740238 2.519231 0.000034 0.000028 0.000051
15 O 6.384966 -1.493021 -0.989044 -0.000003 0.000013 0.000021
16 N -2.903137 0.130197 -4.386430 0.004122 -0.001862 0.000135
17 O -4.938219 1.300320 -4.339406 -0.004852 0.002600 -0.000047
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 2(+) wall time: 8127.8 date: Sun Jun 24 17:43:31 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8129.4
Time prior to 1st pass: 8129.4
Total DFT energy = -884.157196188085
One electron energy = -3375.035350798726
Coulomb energy = 1509.817510981690
Exchange-Corr. energy = -110.753353790240
Nuclear repulsion energy = 1091.813997419191
Numeric. integr. density = 116.000017342772
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000007 -0.000003 0.000001
2 C 1.076963 -0.027170 2.623537 -0.000007 0.000025 -0.000021
3 C -1.550205 0.076752 2.511946 -0.000003 0.000021 0.000014
4 C -2.823209 0.169895 0.210628 0.000038 0.000025 -0.000052
5 H -4.880403 0.297525 0.141177 -0.000008 -0.000003 0.000014
6 C -1.398015 0.103498 -2.010695 0.000241 0.000029 0.000064
7 C 1.279533 -0.006713 -2.068805 -0.000021 0.000030 0.000051
8 C 2.423792 -0.089568 0.353725 0.000027 -0.000067 -0.000015
9 C 2.780492 0.103119 -4.486096 -0.000004 0.000104 0.000013
10 H 3.131979 -1.819578 -5.210400 -0.000002 0.000001 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000010 -0.000043 -0.000006
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000033 0.000007
13 N 5.215594 -0.279814 0.636430 -0.000024 -0.000023 -0.000054
14 O 6.157384 0.740238 2.519231 0.000024 0.000025 0.000041
15 O 6.384966 -1.493021 -0.989044 -0.000004 0.000009 0.000014
16 N -2.903137 0.130197 -4.386430 0.001847 -0.001733 -0.000052
17 O -4.928219 1.310320 -4.339406 -0.002640 0.001853 0.000243
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 2(-) wall time: 8196.1 date: Sun Jun 24 17:44:40 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8197.6
Time prior to 1st pass: 8197.7
Total DFT energy = -884.157196385041
One electron energy = -3375.406730707497
Coulomb energy = 1510.004225308478
Exchange-Corr. energy = -110.757714286573
Nuclear repulsion energy = 1092.003023300550
Numeric. integr. density = 116.000017092188
Total iterative time = 40.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000004 -0.000005 0.000002
2 C 1.076963 -0.027170 2.623537 0.000004 0.000024 -0.000026
3 C -1.550205 0.076752 2.511946 -0.000007 0.000034 0.000005
4 C -2.823209 0.169895 0.210628 0.000012 0.000018 0.000034
5 H -4.880403 0.297525 0.141177 0.000009 -0.000006 -0.000001
6 C -1.398015 0.103498 -2.010695 -0.000256 -0.000140 -0.000116
7 C 1.279533 -0.006713 -2.068805 -0.000012 -0.000003 -0.000002
8 C 2.423792 -0.089568 0.353725 0.000018 -0.000051 0.000002
9 C 2.780492 0.103119 -4.486096 -0.000017 0.000068 0.000023
10 H 3.131979 -1.819578 -5.210400 0.000013 -0.000009 -0.000009
11 H 1.747437 1.132898 -5.961922 -0.000014 -0.000016 -0.000019
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000027 -0.000006
13 N 5.215594 -0.279814 0.636430 -0.000027 0.000041 0.000028
14 O 6.157384 0.740238 2.519231 0.000009 -0.000001 0.000001
15 O 6.384966 -1.493021 -0.989044 0.000017 -0.000019 -0.000026
16 N -2.903137 0.130197 -4.386430 -0.001860 0.001766 0.000086
17 O -4.928219 1.290320 -4.339406 0.002651 -0.001836 -0.000253
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 3(+) wall time: 8263.6 date: Sun Jun 24 17:45:47 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8265.1
Time prior to 1st pass: 8265.2
Total DFT energy = -884.157199829263
One electron energy = -3375.332972141164
Coulomb energy = 1509.967455729497
Exchange-Corr. energy = -110.755560316864
Nuclear repulsion energy = 1091.963876899267
Numeric. integr. density = 116.000017352055
Total iterative time = 41.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 -0.000004 0.000005
2 C 1.076963 -0.027170 2.623537 -0.000019 0.000023 -0.000021
3 C -1.550205 0.076752 2.511946 -0.000018 0.000023 0.000026
4 C -2.823209 0.169895 0.210628 0.000005 0.000047 -0.000080
5 H -4.880403 0.297525 0.141177 -0.000027 0.000008 -0.000008
6 C -1.398015 0.103498 -2.010695 -0.000348 0.000064 0.000016
7 C 1.279533 -0.006713 -2.068805 0.000001 0.000027 -0.000038
8 C 2.423792 -0.089568 0.353725 0.000003 -0.000060 -0.000019
9 C 2.780492 0.103119 -4.486096 -0.000008 0.000091 0.000023
10 H 3.131979 -1.819578 -5.210400 -0.000003 -0.000002 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000018 -0.000036 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000030 0.000006
13 N 5.215594 -0.279814 0.636430 -0.000003 -0.000007 -0.000034
14 O 6.157384 0.740238 2.519231 0.000008 0.000016 0.000026
15 O 6.384966 -1.493021 -0.989044 -0.000002 0.000000 0.000005
16 N -2.903137 0.130197 -4.386430 -0.000215 -0.000003 -0.001145
17 O -4.928219 1.300320 -4.329406 0.000021 0.000264 0.001127
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 17 xyz: 3(-) wall time: 8331.0 date: Sun Jun 24 17:46:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8332.5
Time prior to 1st pass: 8332.6
Total DFT energy = -884.157199838653
One electron energy = -3375.108939080562
Coulomb energy = 1509.854216629051
Exchange-Corr. energy = -110.755497406686
Nuclear repulsion energy = 1091.853020019544
Numeric. integr. density = 116.000017252595
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000005 -0.000001
2 C 1.076963 -0.027170 2.623537 0.000017 0.000026 -0.000026
3 C -1.550205 0.076752 2.511946 0.000008 0.000032 -0.000006
4 C -2.823209 0.169895 0.210628 0.000044 -0.000004 0.000059
5 H -4.880403 0.297525 0.141177 0.000027 -0.000017 0.000020
6 C -1.398015 0.103498 -2.010695 0.000333 -0.000172 -0.000068
7 C 1.279533 -0.006713 -2.068805 -0.000035 0.000000 0.000088
8 C 2.423792 -0.089568 0.353725 0.000042 -0.000058 0.000007
9 C 2.780492 0.103119 -4.486096 -0.000013 0.000082 0.000013
10 H 3.131979 -1.819578 -5.210400 0.000014 -0.000006 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000006 -0.000022 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000031 -0.000005
13 N 5.215594 -0.279814 0.636430 -0.000047 0.000024 0.000006
14 O 6.157384 0.740238 2.519231 0.000025 0.000008 0.000017
15 O 6.384966 -1.493021 -0.989044 0.000015 -0.000010 -0.000015
16 N -2.903137 0.130197 -4.386430 0.000260 0.000017 0.001176
17 O -4.928219 1.300320 -4.349406 -0.000066 -0.000235 -0.001129
18 O -2.058649 -1.066894 -6.212717 0.000000 0.000000 0.000000
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 1(+) wall time: 8399.9 date: Sun Jun 24 17:48:03 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8401.5
Time prior to 1st pass: 8401.5
Total DFT energy = -884.157196838083
One electron energy = -3375.205674847688
Coulomb energy = 1509.903623625516
Exchange-Corr. energy = -110.754113049205
Nuclear repulsion energy = 1091.898967433293
Numeric. integr. density = 116.000017514851
Total iterative time = 41.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000004 -0.000002 0.000003
2 C 1.076963 -0.027170 2.623537 0.000006 0.000024 -0.000025
3 C -1.550205 0.076752 2.511946 0.000007 0.000024 -0.000005
4 C -2.823209 0.169895 0.210628 -0.000002 0.000015 -0.000035
5 H -4.880403 0.297525 0.141177 0.000007 0.000001 0.000001
6 C -1.398015 0.103498 -2.010695 0.000200 -0.000052 -0.000055
7 C 1.279533 -0.006713 -2.068805 -0.000057 0.000012 0.000062
8 C 2.423792 -0.089568 0.353725 0.000030 -0.000073 -0.000009
9 C 2.780492 0.103119 -4.486096 -0.000093 0.000051 -0.000013
10 H 3.131979 -1.819578 -5.210400 0.000015 -0.000015 -0.000006
11 H 1.747437 1.132898 -5.961922 -0.000031 -0.000024 -0.000026
12 H 4.631855 0.987952 -4.177489 0.000000 -0.000029 -0.000020
13 N 5.215594 -0.279814 0.636430 -0.000032 0.000036 0.000032
14 O 6.157384 0.740238 2.519231 0.000012 0.000002 0.000002
15 O 6.384966 -1.493021 -0.989044 0.000015 -0.000016 -0.000028
16 N -2.903137 0.130197 -4.386430 -0.001445 0.000794 0.000871
17 O -4.928219 1.300320 -4.339406 -0.000323 0.000549 0.000609
18 O -2.048649 -1.066894 -6.212717 0.001716 -0.001279 -0.001375
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 1(-) wall time: 8467.2 date: Sun Jun 24 17:49:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8468.8
Time prior to 1st pass: 8468.8
Total DFT energy = -884.157197056296
One electron energy = -3375.236515269448
Coulomb energy = 1509.918175270014
Exchange-Corr. energy = -110.756952065762
Nuclear repulsion energy = 1091.918095008900
Numeric. integr. density = 116.000016887507
Total iterative time = 42.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000007 -0.000006 0.000000
2 C 1.076963 -0.027170 2.623537 -0.000008 0.000024 -0.000022
3 C -1.550205 0.076752 2.511946 -0.000017 0.000031 0.000025
4 C -2.823209 0.169895 0.210628 0.000052 0.000028 0.000016
5 H -4.880403 0.297525 0.141177 -0.000006 -0.000010 0.000011
6 C -1.398015 0.103498 -2.010695 -0.000215 -0.000056 0.000004
7 C 1.279533 -0.006713 -2.068805 0.000024 0.000015 -0.000013
8 C 2.423792 -0.089568 0.353725 0.000014 -0.000046 -0.000004
9 C 2.780492 0.103119 -4.486096 0.000072 0.000122 0.000049
10 H 3.131979 -1.819578 -5.210400 -0.000004 0.000007 -0.000010
11 H 1.747437 1.132898 -5.961922 0.000007 -0.000035 0.000000
12 H 4.631855 0.987952 -4.177489 0.000019 -0.000032 0.000020
13 N 5.215594 -0.279814 0.636430 -0.000019 -0.000018 -0.000060
14 O 6.157384 0.740238 2.519231 0.000021 0.000023 0.000041
15 O 6.384966 -1.493021 -0.989044 -0.000002 0.000006 0.000017
16 N -2.903137 0.130197 -4.386430 0.001477 -0.000782 -0.000853
17 O -4.928219 1.300320 -4.339406 0.000287 -0.000532 -0.000620
18 O -2.068649 -1.066894 -6.212717 -0.001692 0.001284 0.001376
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 2(+) wall time: 8536.4 date: Sun Jun 24 17:50:20 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8537.9
Time prior to 1st pass: 8538.0
Total DFT energy = -884.157196010903
One electron energy = -3375.408378826862
Coulomb energy = 1510.004725953028
Exchange-Corr. energy = -110.757793953348
Nuclear repulsion energy = 1092.004250816279
Numeric. integr. density = 116.000017270393
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000007 -0.000005 0.000003
2 C 1.076963 -0.027170 2.623537 -0.000006 0.000025 -0.000020
3 C -1.550205 0.076752 2.511946 0.000000 0.000022 0.000016
4 C -2.823209 0.169895 0.210628 -0.000003 0.000043 -0.000026
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000007 0.000018
6 C -1.398015 0.103498 -2.010695 0.000034 0.000020 -0.000272
7 C 1.279533 -0.006713 -2.068805 0.000019 0.000015 0.000037
8 C 2.423792 -0.089568 0.353725 0.000020 -0.000062 -0.000015
9 C 2.780492 0.103119 -4.486096 -0.000024 0.000077 0.000021
10 H 3.131979 -1.819578 -5.210400 -0.000002 0.000001 -0.000000
11 H 1.747437 1.132898 -5.961922 -0.000032 -0.000037 -0.000018
12 H 4.631855 0.987952 -4.177489 0.000006 -0.000025 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.000020 -0.000020 -0.000060
14 O 6.157384 0.740238 2.519231 0.000021 0.000023 0.000040
15 O 6.384966 -1.493021 -0.989044 -0.000005 0.000010 0.000015
16 N -2.903137 0.130197 -4.386430 0.000848 -0.001792 -0.001733
17 O -4.928219 1.300320 -4.339406 0.000444 -0.000175 -0.000398
18 O -2.058649 -1.056894 -6.212717 -0.001283 0.001908 0.002371
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 2(-) wall time: 8604.0 date: Sun Jun 24 17:51:28 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8605.6
Time prior to 1st pass: 8605.7
Total DFT energy = -884.157195904463
One electron energy = -3375.033704685767
Coulomb energy = 1509.817012559771
Exchange-Corr. energy = -110.753274991342
Nuclear repulsion energy = 1091.812771212874
Numeric. integr. density = 116.000017161220
Total iterative time = 41.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000004 -0.000004 0.000001
2 C 1.076963 -0.027170 2.623537 0.000004 0.000023 -0.000027
3 C -1.550205 0.076752 2.511946 -0.000010 0.000034 0.000004
4 C -2.823209 0.169895 0.210628 0.000053 -0.000000 0.000008
5 H -4.880403 0.297525 0.141177 0.000005 -0.000003 -0.000006
6 C -1.398015 0.103498 -2.010695 -0.000049 -0.000127 0.000218
7 C 1.279533 -0.006713 -2.068805 -0.000052 0.000012 0.000012
8 C 2.423792 -0.089568 0.353725 0.000025 -0.000056 0.000002
9 C 2.780492 0.103119 -4.486096 0.000004 0.000096 0.000015
10 H 3.131979 -1.819578 -5.210400 0.000013 -0.000009 -0.000016
11 H 1.747437 1.132898 -5.961922 0.000008 -0.000022 -0.000008
12 H 4.631855 0.987952 -4.177489 0.000014 -0.000036 0.000001
13 N 5.215594 -0.279814 0.636430 -0.000031 0.000039 0.000033
14 O 6.157384 0.740238 2.519231 0.000012 0.000001 0.000002
15 O 6.384966 -1.493021 -0.989044 0.000019 -0.000020 -0.000027
16 N -2.903137 0.130197 -4.386430 -0.000795 0.001801 0.001721
17 O -4.928219 1.300320 -4.339406 -0.000479 0.000200 0.000389
18 O -2.058649 -1.076894 -6.212717 0.001280 -0.001910 -0.002342
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 3(+) wall time: 8672.0 date: Sun Jun 24 17:52:35 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8673.5
Time prior to 1st pass: 8673.6
Total DFT energy = -884.157184304819
One electron energy = -3375.600043625559
Coulomb energy = 1510.100710287305
Exchange-Corr. energy = -110.758976208020
Nuclear repulsion energy = 1092.101125241456
Numeric. integr. density = 116.000017491088
Total iterative time = 43.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000005 -0.000005 0.000007
2 C 1.076963 -0.027170 2.623537 0.000008 0.000021 -0.000032
3 C -1.550205 0.076752 2.511946 -0.000020 0.000047 -0.000011
4 C -2.823209 0.169895 0.210628 -0.000037 0.000022 -0.000023
5 H -4.880403 0.297525 0.141177 -0.000007 -0.000020 0.000013
6 C -1.398015 0.103498 -2.010695 0.000038 -0.000346 -0.000573
7 C 1.279533 -0.006713 -2.068805 0.000036 0.000005 -0.000019
8 C 2.423792 -0.089568 0.353725 0.000019 -0.000047 -0.000003
9 C 2.780492 0.103119 -4.486096 -0.000013 0.000098 0.000024
10 H 3.131979 -1.819578 -5.210400 -0.000009 0.000002 -0.000010
11 H 1.747437 1.132898 -5.961922 -0.000036 -0.000058 -0.000004
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000035 0.000015
13 N 5.215594 -0.279814 0.636430 -0.000000 -0.000030 -0.000072
14 O 6.157384 0.740238 2.519231 0.000015 0.000026 0.000045
15 O 6.384966 -1.493021 -0.989044 -0.000014 0.000012 0.000025
16 N -2.903137 0.130197 -4.386430 0.001078 -0.001817 -0.003824
17 O -4.928219 1.300320 -4.339406 0.000335 -0.000254 0.000127
18 O -2.058649 -1.066894 -6.202717 -0.001391 0.002394 0.004294
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 18 xyz: 3(-) wall time: 8741.9 date: Sun Jun 24 17:53:45 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8743.4
Time prior to 1st pass: 8743.5
Total DFT energy = -884.157184455197
One electron energy = -3374.843533164366
Coulomb energy = 1509.721804305821
Exchange-Corr. energy = -110.752118929126
Nuclear repulsion energy = 1091.716663332474
Numeric. integr. density = 116.000017034564
Total iterative time = 41.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000006 -0.000004 -0.000003
2 C 1.076963 -0.027170 2.623537 -0.000010 0.000027 -0.000015
3 C -1.550205 0.076752 2.511946 0.000010 0.000008 0.000031
4 C -2.823209 0.169895 0.210628 0.000086 0.000021 0.000005
5 H -4.880403 0.297525 0.141177 0.000008 0.000010 -0.000001
6 C -1.398015 0.103498 -2.010695 -0.000053 0.000231 0.000512
7 C 1.279533 -0.006713 -2.068805 -0.000069 0.000022 0.000068
8 C 2.423792 -0.089568 0.353725 0.000025 -0.000071 -0.000009
9 C 2.780492 0.103119 -4.486096 -0.000008 0.000076 0.000012
10 H 3.131979 -1.819578 -5.210400 0.000020 -0.000010 -0.000006
11 H 1.747437 1.132898 -5.961922 0.000012 -0.000001 -0.000021
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000025 -0.000014
13 N 5.215594 -0.279814 0.636430 -0.000050 0.000048 0.000045
14 O 6.157384 0.740238 2.519231 0.000018 -0.000003 -0.000002
15 O 6.384966 -1.493021 -0.989044 0.000027 -0.000023 -0.000037
16 N -2.903137 0.130197 -4.386430 -0.000992 0.001756 0.003752
17 O -4.928219 1.300320 -4.339406 -0.000373 0.000279 -0.000128
18 O -2.058649 -1.066894 -6.222717 0.001360 -0.002319 -0.004204
19 N -3.023763 0.113479 4.896752 0.000000 0.000000 0.000000
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 1(+) wall time: 8810.2 date: Sun Jun 24 17:54:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8811.6
Time prior to 1st pass: 8811.7
Total DFT energy = -884.157164002586
One electron energy = -3375.273664358421
Coulomb energy = 1509.935710578235
Exchange-Corr. energy = -110.754853502421
Nuclear repulsion energy = 1091.935643280021
Numeric. integr. density = 116.000017288802
Total iterative time = 49.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000014 -0.000007 0.000004
2 C 1.076963 -0.027170 2.623537 -0.000194 0.000028 0.000280
3 C -1.550205 0.076752 2.511946 -0.000972 0.000039 0.000058
4 C -2.823209 0.169895 0.210628 0.000208 0.000015 0.000057
5 H -4.880403 0.297525 0.141177 -0.000024 -0.000005 -0.000033
6 C -1.398015 0.103498 -2.010695 0.000013 -0.000053 -0.000120
7 C 1.279533 -0.006713 -2.068805 -0.000061 0.000013 0.000029
8 C 2.423792 -0.089568 0.353725 -0.000026 -0.000052 -0.000047
9 C 2.780492 0.103119 -4.486096 -0.000009 0.000078 0.000013
10 H 3.131979 -1.819578 -5.210400 0.000008 -0.000000 -0.000009
11 H 1.747437 1.132898 -5.961922 -0.000010 -0.000028 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000029 -0.000002
13 N 5.215594 -0.279814 0.636430 -0.000040 0.000007 -0.000004
14 O 6.157384 0.740238 2.519231 0.000026 0.000013 0.000018
15 O 6.384966 -1.493021 -0.989044 0.000005 -0.000001 -0.000003
16 N -2.903137 0.130197 -4.386430 0.000052 0.000013 0.000035
17 O -4.928219 1.300320 -4.339406 -0.000039 0.000014 -0.000008
18 O -2.058649 -1.066894 -6.212717 0.000003 -0.000010 -0.000031
19 N -3.013763 0.113479 4.896752 0.008238 -0.000305 0.001517
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 1(-) wall time: 8886.2 date: Sun Jun 24 17:56:10 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8887.7
Time prior to 1st pass: 8887.8
Total DFT energy = -884.157152124681
One electron energy = -3375.170377816054
Coulomb energy = 1509.887072393381
Exchange-Corr. energy = -110.756265179509
Nuclear repulsion energy = 1091.882418477501
Numeric. integr. density = 116.000007860957
Total iterative time = 49.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000002 -0.000002 0.000001
2 C 1.076963 -0.027170 2.623537 0.000187 0.000020 -0.000322
3 C -1.550205 0.076752 2.511946 0.000952 0.000017 -0.000030
4 C -2.823209 0.169895 0.210628 -0.000158 0.000028 -0.000076
5 H -4.880403 0.297525 0.141177 0.000025 -0.000004 0.000047
6 C -1.398015 0.103498 -2.010695 -0.000025 -0.000057 0.000071
7 C 1.279533 -0.006713 -2.068805 0.000028 0.000014 0.000020
8 C 2.423792 -0.089568 0.353725 0.000067 -0.000066 0.000033
9 C 2.780492 0.103119 -4.486096 -0.000012 0.000095 0.000023
10 H 3.131979 -1.819578 -5.210400 0.000004 -0.000008 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000014 -0.000031 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000032 0.000003
13 N 5.215594 -0.279814 0.636430 0.000009 0.000016 -0.000015
14 O 6.157384 0.740238 2.519231 -0.000004 -0.000001 0.000007
15 O 6.384966 -1.493021 -0.989044 0.000004 -0.000002 0.000002
16 N -2.903137 0.130197 -4.386430 -0.000035 0.000016 -0.000019
17 O -4.928219 1.300320 -4.339406 0.000020 -0.000003 0.000004
18 O -2.058649 -1.066894 -6.212717 0.000014 0.000005 0.000023
19 N -3.033763 0.113479 4.896752 -0.008427 0.000282 -0.001526
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 2(+) wall time: 8961.9 date: Sun Jun 24 17:57:25 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 8963.4
Time prior to 1st pass: 8963.5
Total DFT energy = -884.157195317998
One electron energy = -3375.219714240023
Coulomb energy = 1509.910293833090
Exchange-Corr. energy = -110.755543618904
Nuclear repulsion energy = 1091.907768707839
Numeric. integr. density = 116.000017192145
Total iterative time = 40.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000004 -0.000048 0.000003
2 C 1.076963 -0.027170 2.623537 0.000006 0.000010 -0.000037
3 C -1.550205 0.076752 2.511946 0.000005 -0.000691 0.000006
4 C -2.823209 0.169895 0.210628 0.000014 0.000008 -0.000011
5 H -4.880403 0.297525 0.141177 0.000000 -0.000049 0.000006
6 C -1.398015 0.103498 -2.010695 -0.000010 0.000018 -0.000017
7 C 1.279533 -0.006713 -2.068805 -0.000013 -0.000002 0.000019
8 C 2.423792 -0.089568 0.353725 0.000030 0.000016 0.000004
9 C 2.780492 0.103119 -4.486096 -0.000008 0.000077 0.000016
10 H 3.131979 -1.819578 -5.210400 0.000007 -0.000003 -0.000011
11 H 1.747437 1.132898 -5.961922 -0.000014 -0.000029 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000010 -0.000031 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000023 0.000015 -0.000030
14 O 6.157384 0.740238 2.519231 0.000018 0.000016 0.000032
15 O 6.384966 -1.493021 -0.989044 -0.000001 -0.000005 -0.000002
16 N -2.903137 0.130197 -4.386430 -0.000001 0.000039 0.000024
17 O -4.928219 1.300320 -4.339406 -0.000011 0.000006 -0.000002
18 O -2.058649 -1.066894 -6.212717 0.000019 -0.000015 -0.000011
19 N -3.023763 0.123479 4.896752 -0.000281 0.002053 -0.000152
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 2(-) wall time: 9028.5 date: Sun Jun 24 17:58:32 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9030.0
Time prior to 1st pass: 9030.1
Total DFT energy = -884.157194258430
One electron energy = -3375.220802863008
Coulomb energy = 1509.910807604167
Exchange-Corr. energy = -110.755500638593
Nuclear repulsion energy = 1091.908301639004
Numeric. integr. density = 116.000017245024
Total iterative time = 38.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000004 0.000040 0.000001
2 C 1.076963 -0.027170 2.623537 -0.000022 0.000038 -0.000007
3 C -1.550205 0.076752 2.511946 -0.000025 0.000745 0.000008
4 C -2.823209 0.169895 0.210628 0.000042 0.000035 0.000003
5 H -4.880403 0.297525 0.141177 0.000008 0.000039 0.000005
6 C -1.398015 0.103498 -2.010695 -0.000019 -0.000129 -0.000029
7 C 1.279533 -0.006713 -2.068805 -0.000022 0.000029 0.000024
8 C 2.423792 -0.089568 0.353725 0.000025 -0.000132 -0.000003
9 C 2.780492 0.103119 -4.486096 -0.000007 0.000096 0.000015
10 H 3.131979 -1.819578 -5.210400 0.000004 -0.000007 -0.000006
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000028 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000029 -0.000000
13 N 5.215594 -0.279814 0.636430 -0.000023 -0.000016 -0.000029
14 O 6.157384 0.740238 2.519231 0.000020 0.000018 0.000028
15 O 6.384966 -1.493021 -0.989044 0.000009 0.000001 -0.000001
16 N -2.903137 0.130197 -4.386430 0.000005 0.000005 0.000021
17 O -4.928219 1.300320 -4.339406 -0.000010 0.000008 -0.000004
18 O -2.058649 -1.066894 -6.212717 0.000012 -0.000007 -0.000018
19 N -3.023763 0.103479 4.896752 0.000300 -0.002086 0.000089
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 3(+) wall time: 9093.6 date: Sun Jun 24 17:59:37 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9095.1
Time prior to 1st pass: 9095.2
Total DFT energy = -884.157160048093
One electron energy = -3375.138529011288
Coulomb energy = 1509.872206753076
Exchange-Corr. energy = -110.756664170053
Nuclear repulsion energy = 1091.865826380173
Numeric. integr. density = 116.000007663426
Total iterative time = 49.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000053 -0.000002 -0.000001
2 C 1.076963 -0.027170 2.623537 0.000252 0.000010 -0.000023
3 C -1.550205 0.076752 2.511946 0.000026 0.000028 -0.000975
4 C -2.823209 0.169895 0.210628 0.000137 0.000020 -0.000383
5 H -4.880403 0.297525 0.141177 0.000010 -0.000005 0.000018
6 C -1.398015 0.103498 -2.010695 -0.000073 -0.000053 -0.000008
7 C 1.279533 -0.006713 -2.068805 -0.000014 0.000017 -0.000022
8 C 2.423792 -0.089568 0.353725 -0.000040 -0.000054 0.000076
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000100 0.000028
10 H 3.131979 -1.819578 -5.210400 0.000005 -0.000010 -0.000006
11 H 1.747437 1.132898 -5.961922 -0.000017 -0.000031 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000034 0.000003
13 N 5.215594 -0.279814 0.636430 0.000040 0.000000 -0.000001
14 O 6.157384 0.740238 2.519231 -0.000012 0.000003 -0.000004
15 O 6.384966 -1.493021 -0.989044 -0.000028 0.000011 0.000013
16 N -2.903137 0.130197 -4.386430 -0.000032 0.000035 -0.000016
17 O -4.928219 1.300320 -4.339406 0.000022 -0.000011 0.000011
18 O -2.058649 -1.066894 -6.212717 0.000016 -0.000006 0.000002
19 N -3.023763 0.113479 4.906752 0.001597 -0.000138 0.006848
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 19 xyz: 3(-) wall time: 9170.2 date: Sun Jun 24 18:00:54 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9171.8
Time prior to 1st pass: 9171.8
Total DFT energy = -884.157171334799
One electron energy = -3375.305013157429
Coulomb energy = 1509.950357149230
Exchange-Corr. energy = -110.754429925670
Nuclear repulsion energy = 1091.951914599071
Numeric. integr. density = 116.000017277187
Total iterative time = 51.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000042 -0.000006 0.000005
2 C 1.076963 -0.027170 2.623537 -0.000256 0.000038 -0.000022
3 C -1.550205 0.076752 2.511946 -0.000054 0.000028 0.001032
4 C -2.823209 0.169895 0.210628 -0.000090 0.000023 0.000373
5 H -4.880403 0.297525 0.141177 -0.000009 -0.000005 -0.000005
6 C -1.398015 0.103498 -2.010695 0.000061 -0.000056 -0.000042
7 C 1.279533 -0.006713 -2.068805 -0.000019 0.000011 0.000072
8 C 2.423792 -0.089568 0.353725 0.000081 -0.000065 -0.000092
9 C 2.780492 0.103119 -4.486096 -0.000007 0.000073 0.000008
10 H 3.131979 -1.819578 -5.210400 0.000006 0.000002 -0.000010
11 H 1.747437 1.132898 -5.961922 -0.000008 -0.000027 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000027 -0.000002
13 N 5.215594 -0.279814 0.636430 -0.000071 0.000025 -0.000016
14 O 6.157384 0.740238 2.519231 0.000034 0.000008 0.000028
15 O 6.384966 -1.493021 -0.989044 0.000037 -0.000015 -0.000015
16 N -2.903137 0.130197 -4.386430 0.000050 -0.000007 0.000032
17 O -4.928219 1.300320 -4.339406 -0.000042 0.000022 -0.000015
18 O -2.058649 -1.066894 -6.212717 0.000001 0.000002 -0.000009
19 N -3.023763 0.113479 4.886752 -0.001468 0.000100 -0.006783
20 O -1.811241 0.038154 6.896227 0.000000 0.000000 0.000000
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 1(+) wall time: 9247.8 date: Sun Jun 24 18:02:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9249.4
Time prior to 1st pass: 9249.5
Total DFT energy = -884.157192810563
One electron energy = -3375.125733868554
Coulomb energy = 1509.863807172322
Exchange-Corr. energy = -110.753418536120
Nuclear repulsion energy = 1091.858152421789
Numeric. integr. density = 116.000017181729
Total iterative time = 41.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000014 -0.000005 0.000029
2 C 1.076963 -0.027170 2.623537 -0.000089 0.000029 0.000029
3 C -1.550205 0.076752 2.511946 0.000164 0.000028 -0.000021
4 C -2.823209 0.169895 0.210628 0.000009 0.000022 0.000004
5 H -4.880403 0.297525 0.141177 0.000006 -0.000006 0.000023
6 C -1.398015 0.103498 -2.010695 -0.000001 -0.000059 -0.000008
7 C 1.279533 -0.006713 -2.068805 -0.000014 0.000014 0.000037
8 C 2.423792 -0.089568 0.353725 0.000050 -0.000057 -0.000006
9 C 2.780492 0.103119 -4.486096 -0.000001 0.000085 0.000020
10 H 3.131979 -1.819578 -5.210400 0.000005 -0.000004 -0.000007
11 H 1.747437 1.132898 -5.961922 -0.000014 -0.000028 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000031 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.000018 -0.000027 -0.000076
14 O 6.157384 0.740238 2.519231 0.000023 0.000027 0.000051
15 O 6.384966 -1.493021 -0.989044 -0.000007 0.000012 0.000017
16 N -2.903137 0.130197 -4.386430 -0.000038 0.000046 0.000035
17 O -4.928219 1.300320 -4.339406 0.000012 -0.000004 -0.000004
18 O -2.058649 -1.066894 -6.212717 0.000025 -0.000021 -0.000024
19 N -3.023763 0.113479 4.896752 -0.002078 0.000063 -0.001607
20 O -1.801241 0.038154 6.896227 0.002562 -0.000128 0.002288
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 1(-) wall time: 9316.4 date: Sun Jun 24 18:03:20 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9318.0
Time prior to 1st pass: 9318.0
Total DFT energy = -884.157192079960
One electron energy = -3375.316779336862
Coulomb energy = 1509.958156184872
Exchange-Corr. energy = -110.757655589607
Nuclear repulsion energy = 1091.959086661636
Numeric. integr. density = 116.000017376223
Total iterative time = 42.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000025 -0.000003 -0.000025
2 C 1.076963 -0.027170 2.623537 0.000086 0.000020 -0.000075
3 C -1.550205 0.076752 2.511946 -0.000174 0.000027 0.000038
4 C -2.823209 0.169895 0.210628 0.000041 0.000021 -0.000022
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000004 -0.000010
6 C -1.398015 0.103498 -2.010695 -0.000013 -0.000050 -0.000044
7 C 1.279533 -0.006713 -2.068805 -0.000020 0.000013 0.000013
8 C 2.423792 -0.089568 0.353725 -0.000005 -0.000061 -0.000007
9 C 2.780492 0.103119 -4.486096 -0.000021 0.000088 0.000016
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000004 -0.000009
11 H 1.747437 1.132898 -5.961922 -0.000010 -0.000031 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000030 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000032 0.000046 0.000050
14 O 6.157384 0.740238 2.519231 0.000010 -0.000003 -0.000008
15 O 6.384966 -1.493021 -0.989044 0.000020 -0.000023 -0.000029
16 N -2.903137 0.130197 -4.386430 0.000070 -0.000025 -0.000005
17 O -4.928219 1.300320 -4.339406 -0.000051 0.000029 -0.000000
18 O -2.058649 -1.066894 -6.212717 -0.000002 0.000009 0.000007
19 N -3.023763 0.113479 4.896752 0.002111 -0.000099 0.001604
20 O -1.821241 0.038154 6.896227 -0.002660 0.000129 -0.002329
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 2(+) wall time: 9386.4 date: Sun Jun 24 18:04:30 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9387.9
Time prior to 1st pass: 9388.0
Total DFT energy = -884.157204020891
One electron energy = -3375.229770860829
Coulomb energy = 1509.915004049698
Exchange-Corr. energy = -110.755655283321
Nuclear repulsion energy = 1091.913218073561
Numeric. integr. density = 116.000017146701
Total iterative time = 24.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000016 -0.000006 -0.000013
2 C 1.076963 -0.027170 2.623537 0.000000 0.000036 -0.000019
3 C -1.550205 0.076752 2.511946 -0.000024 0.000198 0.000024
4 C -2.823209 0.169895 0.210628 0.000046 0.000045 -0.000010
5 H -4.880403 0.297525 0.141177 -0.000032 0.000006 0.000003
6 C -1.398015 0.103498 -2.010695 -0.000015 -0.000051 -0.000040
7 C 1.279533 -0.006713 -2.068805 -0.000008 0.000017 0.000029
8 C 2.423792 -0.089568 0.353725 0.000007 -0.000059 0.000007
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000078 0.000013
10 H 3.131979 -1.819578 -5.210400 0.000004 0.000009 -0.000003
11 H 1.747437 1.132898 -5.961922 -0.000008 -0.000032 -0.000006
12 H 4.631855 0.987952 -4.177489 0.000003 -0.000032 -0.000000
13 N 5.215594 -0.279814 0.636430 -0.000014 -0.000034 -0.000082
14 O 6.157384 0.740238 2.519231 0.000021 0.000025 0.000044
15 O 6.384966 -1.493021 -0.989044 -0.000014 0.000020 0.000029
16 N -2.903137 0.130197 -4.386430 0.000170 -0.000119 -0.000079
17 O -4.928219 1.300320 -4.339406 -0.000109 0.000070 0.000011
18 O -2.058649 -1.066894 -6.212717 -0.000030 0.000045 0.000055
19 N -3.023763 0.113479 4.896752 0.000351 -0.000716 0.000241
20 O -1.811241 0.048154 6.896227 -0.000255 0.000264 -0.000247
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 2(-) wall time: 9436.8 date: Sun Jun 24 18:05:20 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9438.3
Time prior to 1st pass: 9438.4
Total DFT energy = -884.157203901650
One electron energy = -3375.211477179304
Coulomb energy = 1509.906292222200
Exchange-Corr. energy = -110.755395264509
Nuclear repulsion energy = 1091.903376319964
Numeric. integr. density = 116.000017294941
Total iterative time = 25.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000008 -0.000001 0.000023
2 C 1.076963 -0.027170 2.623537 -0.000002 0.000012 -0.000036
3 C -1.550205 0.076752 2.511946 0.000021 -0.000144 0.000013
4 C -2.823209 0.169895 0.210628 0.000010 -0.000004 -0.000005
5 H -4.880403 0.297525 0.141177 0.000023 -0.000013 0.000010
6 C -1.398015 0.103498 -2.010695 -0.000017 -0.000040 -0.000007
7 C 1.279533 -0.006713 -2.068805 -0.000023 0.000012 0.000021
8 C 2.423792 -0.089568 0.353725 0.000036 -0.000057 -0.000027
9 C 2.780492 0.103119 -4.486096 -0.000017 0.000086 0.000014
10 H 3.131979 -1.819578 -5.210400 0.000007 -0.000003 -0.000007
11 H 1.747437 1.132898 -5.961922 -0.000010 -0.000031 -0.000010
12 H 4.631855 0.987952 -4.177489 0.000014 -0.000029 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000034 0.000033 0.000026
14 O 6.157384 0.740238 2.519231 0.000016 0.000006 0.000010
15 O 6.384966 -1.493021 -0.989044 0.000019 -0.000021 -0.000027
16 N -2.903137 0.130197 -4.386430 0.000043 -0.000005 -0.000009
17 O -4.928219 1.300320 -4.339406 -0.000030 0.000018 0.000002
18 O -2.058649 -1.066894 -6.212717 0.000002 0.000006 0.000013
19 N -3.023763 0.113479 4.896752 -0.000428 0.000689 -0.000358
20 O -1.811241 0.028154 6.896227 0.000219 -0.000270 0.000315
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 3(+) wall time: 9487.6 date: Sun Jun 24 18:06:11 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9489.1
Time prior to 1st pass: 9489.2
Total DFT energy = -884.157180532604
One electron energy = -3374.815406781422
Coulomb energy = 1509.706917255543
Exchange-Corr. energy = -110.751764395182
Nuclear repulsion energy = 1091.703073388456
Numeric. integr. density = 116.000017478228
Total iterative time = 41.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000024 -0.000005 -0.000018
2 C 1.076963 -0.027170 2.623537 -0.000059 0.000028 -0.000037
3 C -1.550205 0.076752 2.511946 -0.000142 0.000043 -0.000671
4 C -2.823209 0.169895 0.210628 0.000104 0.000020 -0.000025
5 H -4.880403 0.297525 0.141177 0.000005 -0.000006 0.000020
6 C -1.398015 0.103498 -2.010695 0.000000 -0.000057 -0.000047
7 C 1.279533 -0.006713 -2.068805 -0.000033 0.000013 0.000033
8 C 2.423792 -0.089568 0.353725 0.000031 -0.000054 -0.000025
9 C 2.780492 0.103119 -4.486096 -0.000001 0.000081 0.000019
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000000 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000029 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000008 -0.000031 -0.000003
13 N 5.215594 -0.279814 0.636430 -0.000046 -0.000029 -0.000084
14 O 6.157384 0.740238 2.519231 0.000038 0.000030 0.000059
15 O 6.384966 -1.493021 -0.989044 0.000003 0.000011 0.000017
16 N -2.903137 0.130197 -4.386430 -0.000016 0.000053 0.000060
17 O -4.928219 1.300320 -4.339406 0.000006 -0.000006 -0.000013
18 O -2.058649 -1.066894 -6.212717 0.000020 -0.000026 -0.000044
19 N -3.023763 0.113479 4.896752 -0.001670 0.000096 -0.004270
20 O -1.811241 0.038154 6.906227 0.002220 -0.000152 0.004986
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 20 xyz: 3(-) wall time: 9555.0 date: Sun Jun 24 18:07:18 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9556.5
Time prior to 1st pass: 9556.6
Total DFT energy = -884.157180181864
One electron energy = -3375.628657984470
Coulomb energy = 1510.115852839382
Exchange-Corr. energy = -110.759341228435
Nuclear repulsion energy = 1092.114966191659
Numeric. integr. density = 116.000017057506
Total iterative time = 42.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000036 -0.000003 0.000022
2 C 1.076963 -0.027170 2.623537 0.000057 0.000021 -0.000010
3 C -1.550205 0.076752 2.511946 0.000135 0.000012 0.000702
4 C -2.823209 0.169895 0.210628 -0.000056 0.000023 0.000008
5 H -4.880403 0.297525 0.141177 -0.000004 -0.000003 -0.000008
6 C -1.398015 0.103498 -2.010695 -0.000015 -0.000051 -0.000004
7 C 1.279533 -0.006713 -2.068805 0.000000 0.000014 0.000016
8 C 2.423792 -0.089568 0.353725 0.000014 -0.000064 0.000012
9 C 2.780492 0.103119 -4.486096 -0.000020 0.000092 0.000017
10 H 3.131979 -1.819578 -5.210400 0.000005 -0.000008 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000030 -0.000014
12 H 4.631855 0.987952 -4.177489 0.000012 -0.000030 0.000003
13 N 5.215594 -0.279814 0.636430 -0.000004 0.000048 0.000058
14 O 6.157384 0.740238 2.519231 -0.000005 -0.000006 -0.000016
15 O 6.384966 -1.493021 -0.989044 0.000010 -0.000022 -0.000029
16 N -2.903137 0.130197 -4.386430 0.000051 -0.000033 -0.000031
17 O -4.928219 1.300320 -4.339406 -0.000046 0.000032 0.000009
18 O -2.058649 -1.066894 -6.212717 0.000003 0.000015 0.000027
19 N -3.023763 0.113479 4.896752 0.001781 -0.000136 0.004360
20 O -1.811241 0.038154 6.886227 -0.002393 0.000157 -0.005122
21 O -5.353150 0.217783 4.704900 0.000000 0.000000 0.000000
atom: 21 xyz: 1(+) wall time: 9624.2 date: Sun Jun 24 18:08:28 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9625.8
Time prior to 1st pass: 9625.8
Total DFT energy = -884.157173059236
One electron energy = -3375.628673560992
Coulomb energy = 1510.115497513468
Exchange-Corr. energy = -110.759875335142
Nuclear repulsion energy = 1092.115878323430
Numeric. integr. density = 116.000017157627
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000015 -0.000003 -0.000001
2 C 1.076963 -0.027170 2.623537 0.000021 0.000023 0.000038
3 C -1.550205 0.076752 2.511946 -0.000590 0.000059 0.000251
4 C -2.823209 0.169895 0.210628 -0.000008 0.000023 -0.000096
5 H -4.880403 0.297525 0.141177 0.000012 -0.000006 0.000041
6 C -1.398015 0.103498 -2.010695 -0.000013 -0.000060 -0.000002
7 C 1.279533 -0.006713 -2.068805 -0.000011 0.000014 0.000007
8 C 2.423792 -0.089568 0.353725 0.000017 -0.000056 0.000005
9 C 2.780492 0.103119 -4.486096 -0.000004 0.000091 0.000029
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000007 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000016 -0.000028 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000032 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.000009 -0.000039 -0.000079
14 O 6.157384 0.740238 2.519231 0.000024 0.000032 0.000057
15 O 6.384966 -1.493021 -0.989044 -0.000019 0.000019 0.000022
16 N -2.903137 0.130197 -4.386430 -0.000064 0.000062 0.000040
17 O -4.928219 1.300320 -4.339406 0.000028 -0.000012 -0.000004
18 O -2.058649 -1.066894 -6.212717 0.000032 -0.000027 -0.000029
19 N -3.023763 0.113479 4.896752 -0.005317 0.000189 -0.000221
20 O -1.811241 0.038154 6.896227 -0.000663 0.000043 -0.000494
21 O -5.343150 0.217783 4.704900 0.006549 -0.000283 0.000458
atom: 21 xyz: 1(-) wall time: 9692.5 date: Sun Jun 24 18:09:36 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9694.0
Time prior to 1st pass: 9694.1
Total DFT energy = -884.157174230504
One electron energy = -3374.815910131747
Coulomb energy = 1509.707507574296
Exchange-Corr. energy = -110.751244711595
Nuclear repulsion energy = 1091.702473038542
Numeric. integr. density = 116.000017450151
Total iterative time = 41.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000026 -0.000005 0.000005
2 C 1.076963 -0.027170 2.623537 -0.000023 0.000025 -0.000084
3 C -1.550205 0.076752 2.511946 0.000571 -0.000003 -0.000228
4 C -2.823209 0.169895 0.210628 0.000057 0.000020 0.000076
5 H -4.880403 0.297525 0.141177 -0.000010 -0.000003 -0.000028
6 C -1.398015 0.103498 -2.010695 -0.000001 -0.000049 -0.000051
7 C 1.279533 -0.006713 -2.068805 -0.000023 0.000013 0.000043
8 C 2.423792 -0.089568 0.353725 0.000028 -0.000062 -0.000018
9 C 2.780492 0.103119 -4.486096 -0.000017 0.000082 0.000007
10 H 3.131979 -1.819578 -5.210400 0.000005 -0.000001 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000008 -0.000030 -0.000012
12 H 4.631855 0.987952 -4.177489 0.000009 -0.000029 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000042 0.000056 0.000051
14 O 6.157384 0.740238 2.519231 0.000009 -0.000008 -0.000014
15 O 6.384966 -1.493021 -0.989044 0.000032 -0.000029 -0.000033
16 N -2.903137 0.130197 -4.386430 0.000096 -0.000040 -0.000010
17 O -4.928219 1.300320 -4.339406 -0.000066 0.000037 -0.000001
18 O -2.058649 -1.066894 -6.212717 -0.000008 0.000015 0.000011
19 N -3.023763 0.113479 4.896752 0.005093 -0.000211 0.000148
20 O -1.811241 0.038154 6.896227 0.000583 -0.000044 0.000508
21 O -5.363150 0.217783 4.704900 -0.006259 0.000265 -0.000364
atom: 21 xyz: 2(+) wall time: 9761.5 date: Sun Jun 24 18:10:45 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9763.0
Time prior to 1st pass: 9763.1
Total DFT energy = -884.157203733187
One electron energy = -3375.204912696253
Coulomb energy = 1509.902904641874
Exchange-Corr. energy = -110.755368228398
Nuclear repulsion energy = 1091.900172549590
Numeric. integr. density = 116.000017148969
Total iterative time = 25.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000019 0.000003 -0.000016
2 C 1.076963 -0.027170 2.623537 0.000001 0.000054 -0.000013
3 C -1.550205 0.076752 2.511946 0.000005 0.000197 -0.000007
4 C -2.823209 0.169895 0.210628 0.000047 0.000029 -0.000008
5 H -4.880403 0.297525 0.141177 -0.000034 -0.000005 0.000002
6 C -1.398015 0.103498 -2.010695 -0.000011 -0.000048 -0.000044
7 C 1.279533 -0.006713 -2.068805 -0.000010 0.000016 0.000030
8 C 2.423792 -0.089568 0.353725 0.000004 -0.000070 0.000002
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000082 0.000015
10 H 3.131979 -1.819578 -5.210400 0.000005 0.000004 -0.000005
11 H 1.747437 1.132898 -5.961922 -0.000009 -0.000031 -0.000008
12 H 4.631855 0.987952 -4.177489 0.000006 -0.000032 -0.000000
13 N 5.215594 -0.279814 0.636430 -0.000019 -0.000005 -0.000026
14 O 6.157384 0.740238 2.519231 0.000013 0.000011 0.000019
15 O 6.384966 -1.493021 -0.989044 0.000001 0.000004 0.000005
16 N -2.903137 0.130197 -4.386430 0.000135 -0.000083 -0.000052
17 O -4.928219 1.300320 -4.339406 -0.000090 0.000058 0.000006
18 O -2.058649 -1.066894 -6.212717 -0.000019 0.000031 0.000038
19 N -3.023763 0.113479 4.896752 0.000535 -0.000726 0.000188
20 O -1.811241 0.038154 6.896227 -0.000095 0.000239 -0.000092
21 O -5.353150 0.227783 4.704900 -0.000431 0.000273 -0.000034
atom: 21 xyz: 2(-) wall time: 9813.2 date: Sun Jun 24 18:11:37 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9814.7
Time prior to 1st pass: 9814.8
Total DFT energy = -884.157203906954
One electron energy = -3375.236337506222
Coulomb energy = 1509.918392518094
Exchange-Corr. energy = -110.755682336751
Nuclear repulsion energy = 1091.916423417926
Numeric. integr. density = 116.000017293936
Total iterative time = 25.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000009 -0.000012 0.000023
2 C 1.076963 -0.027170 2.623537 -0.000000 -0.000005 -0.000037
3 C -1.550205 0.076752 2.511946 -0.000009 -0.000142 0.000038
4 C -2.823209 0.169895 0.210628 0.000008 0.000013 -0.000009
5 H -4.880403 0.297525 0.141177 0.000026 -0.000003 0.000011
6 C -1.398015 0.103498 -2.010695 -0.000014 -0.000049 -0.000007
7 C 1.279533 -0.006713 -2.068805 -0.000022 0.000012 0.000019
8 C 2.423792 -0.089568 0.353725 0.000038 -0.000048 -0.000022
9 C 2.780492 0.103119 -4.486096 -0.000015 0.000086 0.000016
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000004 -0.000008
11 H 1.747437 1.132898 -5.961922 -0.000011 -0.000030 -0.000011
12 H 4.631855 0.987952 -4.177489 0.000013 -0.000030 0.000001
13 N 5.215594 -0.279814 0.636430 -0.000031 0.000024 0.000000
14 O 6.157384 0.740238 2.519231 0.000020 0.000012 0.000022
15 O 6.384966 -1.493021 -0.989044 0.000011 -0.000014 -0.000016
16 N -2.903137 0.130197 -4.386430 0.000018 0.000007 0.000005
17 O -4.928219 1.300320 -4.339406 -0.000016 0.000010 0.000001
18 O -2.058649 -1.066894 -6.212717 0.000009 -0.000001 0.000001
19 N -3.023763 0.113479 4.896752 -0.000538 0.000690 -0.000257
20 O -1.811241 0.038154 6.896227 0.000035 -0.000241 0.000123
21 O -5.353150 0.207783 4.704900 0.000461 -0.000275 0.000108
atom: 21 xyz: 3(+) wall time: 9864.4 date: Sun Jun 24 18:12:28 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9865.9
Time prior to 1st pass: 9866.0
Total DFT energy = -884.157198861753
One electron energy = -3375.124963039788
Coulomb energy = 1509.861909360739
Exchange-Corr. energy = -110.755766168513
Nuclear repulsion energy = 1091.861620985808
Numeric. integr. density = 116.000017418885
Total iterative time = 43.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 0.000004 -0.000005 0.000001
2 C 1.076963 -0.027170 2.623537 -0.000007 0.000027 -0.000077
3 C -1.550205 0.076752 2.511946 0.000339 0.000014 0.000073
4 C -2.823209 0.169895 0.210628 0.000049 0.000021 -0.000078
5 H -4.880403 0.297525 0.141177 0.000032 -0.000006 -0.000005
6 C -1.398015 0.103498 -2.010695 0.000010 -0.000057 -0.000010
7 C 1.279533 -0.006713 -2.068805 -0.000006 0.000012 0.000031
8 C 2.423792 -0.089568 0.353725 0.000046 -0.000058 -0.000016
9 C 2.780492 0.103119 -4.486096 -0.000007 0.000085 0.000022
10 H 3.131979 -1.819578 -5.210400 0.000006 -0.000003 -0.000009
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000029 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000010 -0.000031 -0.000001
13 N 5.215594 -0.279814 0.636430 -0.000045 -0.000004 -0.000047
14 O 6.157384 0.740238 2.519231 0.000028 0.000018 0.000037
15 O 6.384966 -1.493021 -0.989044 0.000012 -0.000000 0.000003
16 N -2.903137 0.130197 -4.386430 -0.000001 0.000029 0.000044
17 O -4.928219 1.300320 -4.339406 -0.000011 0.000006 -0.000011
18 O -2.058649 -1.066894 -6.212717 0.000016 -0.000015 -0.000024
19 N -3.023763 0.113479 4.896752 -0.000039 -0.000010 -0.001232
20 O -1.811241 0.038154 6.896227 -0.000851 0.000037 0.000025
21 O -5.353150 0.217783 4.714900 0.000426 -0.000031 0.001288
atom: 21 xyz: 3(-) wall time: 9934.5 date: Sun Jun 24 18:13:38 2018
NWChem DFT Module
-----------------
swnc: ovb theory=dft xc=pbe formula=C7H5N3O6 charge=0 mult=1 machinejob:Shirky
Caching 1-el integrals
Time after variat. SCF: 9936.0
Time prior to 1st pass: 9936.1
Total DFT energy = -884.157199494359
One electron energy = -3375.317000621492
Coulomb energy = 1509.959787830325
Exchange-Corr. energy = -110.755291470564
Nuclear repulsion energy = 1091.955304767372
Numeric. integr. density = 116.000017059924
Total iterative time = 42.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 H 2.061153 -0.053223 4.435677 -0.000015 -0.000004 0.000003
2 C 1.076963 -0.027170 2.623537 0.000005 0.000021 0.000030
3 C -1.550205 0.076752 2.511946 -0.000350 0.000042 -0.000054
4 C -2.823209 0.169895 0.210628 -0.000001 0.000022 0.000062
5 H -4.880403 0.297525 0.141177 -0.000032 -0.000003 0.000018
6 C -1.398015 0.103498 -2.010695 -0.000024 -0.000053 -0.000044
7 C 1.279533 -0.006713 -2.068805 -0.000027 0.000016 0.000019
8 C 2.423792 -0.089568 0.353725 -0.000001 -0.000060 0.000003
9 C 2.780492 0.103119 -4.486096 -0.000014 0.000088 0.000014
10 H 3.131979 -1.819578 -5.210400 0.000005 -0.000005 -0.000007
11 H 1.747437 1.132898 -5.961922 -0.000012 -0.000030 -0.000013
12 H 4.631855 0.987952 -4.177489 0.000011 -0.000030 0.000002
13 N 5.215594 -0.279814 0.636430 -0.000006 0.000022 0.000021
14 O 6.157384 0.740238 2.519231 0.000005 0.000006 0.000005
15 O 6.384966 -1.493021 -0.989044 0.000001 -0.000010 -0.000014
16 N -2.903137 0.130197 -4.386430 0.000032 -0.000007 -0.000012
17 O -4.928219 1.300320 -4.339406 -0.000027 0.000019 0.000006
18 O -2.058649 -1.066894 -6.212717 0.000007 0.000003 0.000007
19 N -3.023763 0.113479 4.896752 0.000067 -0.000025 0.001182
20 O -1.811241 0.038154 6.896227 0.000772 -0.000039 -0.000006
21 O -5.353150 0.217783 4.694900 -0.000398 0.000027 -0.001221
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.1205 -0.0045 0.1302 -0.1161 0.0043 -0.1220 -0.0091 0.0000
2 -0.0045 0.0253 -0.0033 0.0034 -0.0363 0.0038 0.0005 0.0050
3 0.1302 -0.0033 0.2866 -0.1216 0.0039 -0.2716 -0.0017 -0.0005
4 -0.1161 0.0034 -0.1216 0.6916 -0.0224 0.0298 -0.3356 0.0108
5 0.0043 -0.0363 0.0039 -0.0224 0.1257 -0.0015 0.0106 -0.0562
6 -0.1220 0.0038 -0.2716 0.0298 -0.0015 0.7057 -0.0484 0.0034
7 -0.0091 0.0005 -0.0017 -0.3356 0.0106 -0.0484 0.6831 -0.0246
8 0.0000 0.0050 -0.0005 0.0108 -0.0562 0.0034 -0.0246 0.1239
9 -0.0251 0.0012 0.0048 -0.0010 0.0002 -0.1105 0.1020 -0.0100
10 -0.0056 0.0007 0.0009 -0.0234 0.0017 -0.0294 -0.1746 0.0066
11 0.0006 0.0047 0.0004 0.0008 0.0067 0.0009 0.0072 -0.0566
12 0.0013 0.0001 0.0010 -0.0615 0.0033 0.0223 -0.0816 0.0076
13 -0.0003 0.0000 0.0004 0.0017 0.0005 -0.0025 -0.0077 0.0008
14 0.0000 0.0003 -0.0001 -0.0002 0.0048 0.0003 0.0001 0.0052
15 -0.0012 0.0001 0.0007 -0.0017 0.0002 -0.0052 -0.0255 0.0016
16 -0.0007 0.0000 0.0008 -0.0388 0.0017 0.0194 0.0460 -0.0007
17 -0.0001 -0.0004 -0.0001 0.0040 -0.0023 -0.0019 -0.0048 0.0033
18 0.0008 -0.0001 0.0006 0.0237 -0.0004 -0.0134 -0.0177 -0.0005
19 -0.0022 -0.0001 0.0031 0.0515 -0.0017 -0.0119 -0.0389 0.0018
20 0.0005 0.0055 -0.0000 -0.0023 0.0038 0.0002 0.0013 -0.0021
21 0.0029 -0.0003 -0.0016 0.0202 -0.0001 -0.0486 -0.0270 0.0014
22 0.0112 0.0015 -0.0100 -0.1524 0.0010 0.1137 -0.0333 0.0024
23 -0.0005 0.0045 0.0005 0.0005 -0.0546 -0.0059 0.0038 0.0029
24 0.0133 -0.0004 -0.0169 0.0656 -0.0034 -0.2800 0.0629 -0.0051
25 0.0005 0.0001 -0.0009 -0.0024 -0.0002 -0.0052 0.0005 -0.0001
26 0.0003 -0.0001 0.0010 0.0000 0.0058 0.0011 0.0004 -0.0003
27 0.0003 -0.0000 -0.0006 -0.0038 0.0006 0.0001 0.0023 -0.0001
28 0.0003 -0.0000 0.0005 -0.0009 -0.0004 0.0006 -0.0007 0.0001
29 0.0005 0.0002 0.0020 0.0036 -0.0006 -0.0011 -0.0028 0.0000
30 0.0007 0.0000 0.0015 0.0004 0.0012 -0.0014 -0.0012 -0.0000
31 -0.0004 -0.0001 -0.0002 0.0012 0.0008 0.0003 -0.0002 0.0000
32 -0.0001 -0.0001 -0.0006 -0.0006 0.0002 -0.0004 0.0000 0.0001
33 0.0008 -0.0001 0.0016 0.0019 -0.0006 -0.0007 -0.0031 0.0003
34 0.0006 -0.0000 0.0001 -0.0041 0.0001 0.0005 0.0003 -0.0001
35 -0.0007 -0.0001 -0.0015 0.0001 0.0003 0.0010 0.0011 0.0000
36 0.0004 0.0001 0.0009 -0.0001 -0.0007 0.0002 -0.0008 0.0001
37 0.0016 -0.0016 -0.0028 -0.0385 0.0048 0.0179 0.0066 0.0008
38 0.0010 -0.0041 -0.0014 -0.0024 -0.0005 0.0000 0.0002 0.0076
39 0.0022 -0.0004 -0.0026 0.0264 -0.0021 0.0135 0.0021 -0.0000
40 -0.0032 -0.0010 -0.0005 -0.0045 -0.0024 -0.0021 0.0000 0.0005
41 -0.0000 0.0002 0.0010 0.0033 0.0005 -0.0026 -0.0004 -0.0007
42 -0.0007 0.0002 0.0031 0.0066 -0.0001 -0.0070 -0.0015 0.0000
43 0.0002 0.0011 -0.0003 -0.0047 0.0010 -0.0051 -0.0025 -0.0015
44 -0.0009 -0.0002 0.0009 0.0033 0.0018 0.0021 -0.0006 -0.0005
45 -0.0004 -0.0012 0.0011 -0.0012 0.0007 0.0012 0.0004 0.0011
46 -0.0005 -0.0001 -0.0004 -0.0034 -0.0002 0.0013 0.0003 0.0000
47 0.0000 -0.0005 0.0000 0.0015 -0.0011 -0.0008 0.0007 0.0076
48 -0.0003 0.0002 -0.0007 0.0003 0.0001 0.0004 0.0069 -0.0010
49 0.0004 -0.0001 0.0003 0.0006 0.0003 -0.0001 0.0006 -0.0002
50 -0.0002 0.0001 -0.0000 -0.0006 0.0000 0.0002 0.0002 -0.0006
51 -0.0000 0.0001 0.0003 -0.0018 -0.0001 0.0002 -0.0013 -0.0005
52 0.0001 0.0002 0.0001 0.0007 0.0000 -0.0001 0.0012 -0.0004
53 -0.0001 -0.0000 0.0001 -0.0005 0.0001 0.0003 0.0005 -0.0006
54 0.0000 -0.0000 0.0005 0.0009 -0.0003 -0.0008 -0.0015 0.0020
55 -0.0008 -0.0002 0.0001 -0.0190 0.0004 0.0301 -0.0962 0.0011
56 0.0000 -0.0044 0.0001 0.0014 -0.0014 -0.0015 0.0015 -0.0718
57 -0.0048 0.0002 -0.0003 0.0254 -0.0014 -0.0001 0.0040 -0.0000
58 0.0020 -0.0001 0.0027 -0.0087 0.0004 0.0052 0.0169 0.0000
59 -0.0012 -0.0002 -0.0018 0.0001 0.0012 0.0008 -0.0022 0.0171
60 0.0030 -0.0001 -0.0020 -0.0058 0.0003 -0.0014 -0.0138 0.0015
61 0.0020 0.0001 -0.0003 0.0022 -0.0001 0.0061 -0.0581 0.0031
62 -0.0014 0.0007 -0.0020 0.0000 0.0029 0.0012 0.0007 0.0170
63 0.0009 -0.0000 -0.0001 -0.0006 0.0003 -0.0053 0.0344 -0.0014
9 10 11 12 13 14 15 16
1 -0.0251 -0.0056 0.0006 0.0013 -0.0003 0.0000 -0.0012 -0.0007
2 0.0012 0.0007 0.0047 0.0001 0.0000 0.0003 0.0001 0.0000
3 0.0048 0.0009 0.0004 0.0010 0.0004 -0.0001 0.0007 0.0008
4 -0.0010 -0.0234 0.0008 -0.0615 0.0017 -0.0002 -0.0017 -0.0388
5 0.0002 0.0017 0.0067 0.0033 0.0005 0.0048 0.0002 0.0017
6 -0.1105 -0.0294 0.0009 0.0223 -0.0025 0.0003 -0.0052 0.0194
7 0.1020 -0.1746 0.0072 -0.0816 -0.0077 0.0001 -0.0255 0.0460
8 -0.0100 0.0066 -0.0566 0.0076 0.0008 0.0052 0.0016 -0.0007
9 0.5819 -0.1285 0.0093 -0.2708 -0.0021 -0.0016 0.0044 0.0231
10 -0.1285 0.7260 -0.0328 0.0124 -0.3372 0.0172 -0.0111 -0.1820
11 0.0093 -0.0328 0.1266 -0.0059 0.0177 -0.0373 -0.0007 0.0083
12 -0.2708 0.0124 -0.0059 0.6712 -0.0105 0.0005 -0.0502 0.0809
13 -0.0021 -0.3372 0.0177 -0.0105 0.3569 -0.0195 0.0117 -0.0100
14 -0.0016 0.0172 -0.0373 0.0005 -0.0195 0.0262 0.0006 -0.0003
15 0.0044 -0.0111 -0.0007 -0.0502 0.0117 0.0006 0.0497 0.0239
16 0.0231 -0.1820 0.0083 0.0809 -0.0100 -0.0003 0.0239 0.6200
17 -0.0021 0.0085 -0.0553 -0.0001 0.0008 0.0046 -0.0011 -0.0376
18 -0.0572 0.1290 -0.0029 -0.2503 0.0007 -0.0016 0.0043 -0.0916
19 -0.0267 -0.0253 0.0004 0.0585 0.0007 0.0006 0.0016 -0.2743
20 0.0025 0.0011 0.0037 -0.0024 0.0001 0.0055 -0.0002 0.0041
21 -0.0119 0.0264 -0.0016 0.0280 0.0015 0.0003 -0.0045 0.0299
22 0.0224 -0.0013 -0.0006 0.0038 0.0007 -0.0000 0.0001 -0.0236
23 0.0008 -0.0003 -0.0021 -0.0025 -0.0000 -0.0004 0.0000 0.0018
24 0.0233 0.0006 0.0004 -0.0508 0.0001 -0.0000 -0.0011 -0.0621
25 0.0017 -0.0037 0.0004 -0.0034 -0.0006 -0.0000 0.0009 -0.0182
26 -0.0008 -0.0002 0.0058 0.0008 -0.0010 0.0000 0.0000 0.0040
27 -0.0014 -0.0046 0.0010 0.0019 -0.0005 -0.0001 0.0005 0.0144
28 -0.0002 -0.0006 -0.0009 -0.0007 0.0008 0.0000 0.0001 0.0004
29 0.0046 -0.0005 -0.0004 -0.0037 -0.0021 0.0003 0.0005 0.0039
30 0.0008 -0.0001 0.0010 -0.0018 -0.0002 0.0000 0.0001 0.0016
31 -0.0004 -0.0013 0.0007 -0.0005 0.0014 -0.0002 -0.0001 0.0027
32 -0.0015 -0.0010 0.0004 0.0007 0.0019 -0.0003 -0.0001 -0.0004
33 0.0019 -0.0005 -0.0002 -0.0040 -0.0003 0.0001 0.0006 0.0035
34 -0.0033 0.0006 0.0001 0.0025 0.0015 -0.0000 -0.0002 -0.0046
35 -0.0002 0.0005 0.0002 0.0002 0.0004 -0.0002 -0.0002 -0.0024
36 0.0002 0.0013 -0.0010 0.0000 -0.0002 0.0001 -0.0003 0.0012
37 0.0022 0.0010 -0.0000 -0.0014 -0.0005 -0.0001 -0.0001 0.0030
38 -0.0005 -0.0002 -0.0011 -0.0011 -0.0001 -0.0005 -0.0001 -0.0003
39 -0.0068 -0.0001 0.0004 -0.0045 -0.0001 0.0001 -0.0002 -0.0023
40 -0.0010 -0.0004 0.0001 -0.0012 0.0004 -0.0000 -0.0000 -0.0020
41 -0.0001 0.0000 0.0000 0.0006 0.0001 0.0001 0.0001 0.0006
42 0.0020 0.0004 -0.0004 0.0013 0.0003 0.0000 0.0003 0.0004
43 0.0004 -0.0003 0.0002 0.0014 0.0005 -0.0001 -0.0001 0.0005
44 -0.0003 -0.0001 0.0001 0.0005 -0.0001 -0.0000 0.0002 0.0009
45 0.0017 0.0003 -0.0002 0.0001 -0.0000 -0.0002 0.0001 0.0001
46 0.0090 0.0191 -0.0018 -0.0023 -0.0021 0.0007 0.0037 -0.0979
47 -0.0003 -0.0004 -0.0005 0.0046 0.0003 -0.0042 -0.0022 -0.0065
48 0.0018 -0.0113 -0.0024 -0.0457 -0.0012 0.0011 0.0009 0.0015
49 -0.0020 -0.0044 0.0013 0.0064 0.0014 0.0003 -0.0029 -0.0425
50 0.0004 0.0013 0.0004 -0.0043 -0.0009 0.0001 0.0007 0.0248
51 0.0016 -0.0020 0.0025 -0.0070 -0.0027 0.0013 -0.0014 -0.0340
52 -0.0015 -0.0027 -0.0006 -0.0025 0.0006 0.0005 -0.0005 0.0207
53 0.0006 -0.0028 0.0022 -0.0017 -0.0005 -0.0002 0.0012 0.0042
54 -0.0021 -0.0062 0.0000 -0.0014 -0.0007 -0.0015 0.0007 0.0046
55 0.0044 0.0183 -0.0007 0.0067 -0.0024 -0.0000 -0.0040 0.0019
56 -0.0001 -0.0014 -0.0013 -0.0007 -0.0004 -0.0044 0.0000 0.0005
57 -0.1004 0.0113 -0.0002 -0.0378 0.0009 -0.0000 0.0012 -0.0067
58 -0.0030 -0.0016 0.0000 0.0013 0.0005 -0.0001 0.0017 0.0006
59 0.0006 0.0018 0.0025 -0.0002 -0.0027 0.0009 -0.0003 0.0001
60 -0.0687 0.0080 -0.0002 -0.0017 0.0004 -0.0002 0.0014 0.0008
61 0.0239 -0.0032 0.0002 -0.0086 0.0011 -0.0001 0.0034 -0.0006
62 -0.0022 0.0019 0.0008 0.0000 -0.0030 -0.0001 -0.0004 0.0002
63 0.0063 0.0025 -0.0000 -0.0070 0.0032 -0.0002 -0.0011 0.0017
17 18 19 20 21 22 23 24
1 -0.0001 0.0008 -0.0022 0.0005 0.0029 0.0112 -0.0005 0.0133
2 -0.0004 -0.0001 -0.0001 0.0055 -0.0003 0.0015 0.0045 -0.0004
3 -0.0001 0.0006 0.0031 -0.0000 -0.0016 -0.0100 0.0005 -0.0169
4 0.0040 0.0237 0.0515 -0.0023 0.0202 -0.1524 0.0005 0.0656
5 -0.0023 -0.0004 -0.0017 0.0038 -0.0001 0.0010 -0.0546 -0.0034
6 -0.0019 -0.0134 -0.0119 0.0002 -0.0486 0.1137 -0.0059 -0.2800
7 -0.0048 -0.0177 -0.0389 0.0013 -0.0270 -0.0333 0.0038 0.0629
8 0.0033 -0.0005 0.0018 -0.0021 0.0014 0.0024 0.0029 -0.0051
9 -0.0021 -0.0572 -0.0267 0.0025 -0.0119 0.0224 0.0008 0.0233
10 0.0085 0.1290 -0.0253 0.0011 0.0264 -0.0013 -0.0003 0.0006
11 -0.0553 -0.0029 0.0004 0.0037 -0.0016 -0.0006 -0.0021 0.0004
12 -0.0001 -0.2503 0.0585 -0.0024 0.0280 0.0038 -0.0025 -0.0508
13 0.0008 0.0007 0.0007 0.0001 0.0015 0.0007 -0.0000 0.0001
14 0.0046 -0.0016 0.0006 0.0055 0.0003 -0.0000 -0.0004 -0.0000
15 -0.0011 0.0043 0.0016 -0.0002 -0.0045 0.0001 0.0000 -0.0011
16 -0.0376 -0.0916 -0.2743 0.0041 0.0299 -0.0236 0.0018 -0.0621
17 0.1397 0.0129 0.0071 -0.0570 -0.0058 -0.0002 0.0036 0.0037
18 0.0129 0.5555 -0.0074 -0.0012 -0.1090 -0.0271 0.0032 0.0207
19 0.0071 -0.0074 0.5898 -0.0136 -0.0082 -0.1326 0.0091 -0.0397
20 -0.0570 -0.0012 -0.0136 0.1636 -0.0115 0.0072 -0.0578 0.0063
21 -0.0058 -0.1090 -0.0082 -0.0115 0.5974 -0.0778 0.0055 -0.2517
22 -0.0002 -0.0271 -0.1326 0.0072 -0.0778 0.4934 -0.0197 -0.0277
23 0.0036 0.0032 0.0091 -0.0578 0.0055 -0.0197 0.1382 0.0167
24 0.0037 0.0207 -0.0397 0.0063 -0.2517 -0.0277 0.0167 0.6829
25 0.0018 0.0264 -0.1136 -0.0010 0.0518 0.0157 -0.0040 -0.0027
26 0.0059 0.0005 -0.0076 -0.0669 0.0136 -0.0034 0.0066 -0.0011
27 0.0028 0.0042 0.0516 0.0028 -0.1637 0.0090 0.0005 -0.0295
28 -0.0019 0.0014 -0.0052 0.0152 0.0038 -0.0003 0.0008 -0.0005
29 0.0011 -0.0016 0.0009 0.0050 -0.0010 -0.0003 0.0010 -0.0044
30 0.0000 -0.0012 0.0036 -0.0238 -0.0105 0.0014 0.0026 -0.0006
31 -0.0029 -0.0017 0.0094 -0.0109 0.0146 -0.0019 0.0008 0.0023
32 -0.0017 0.0003 0.0018 -0.0013 -0.0067 0.0008 -0.0000 0.0028
33 -0.0013 -0.0007 -0.0142 0.0119 -0.0222 0.0029 0.0017 -0.0073
34 -0.0017 0.0037 -0.0161 -0.0046 -0.0010 0.0011 0.0024 0.0054
35 0.0004 0.0005 0.0055 -0.0017 -0.0051 -0.0002 -0.0016 0.0002
36 -0.0001 -0.0042 0.0267 0.0129 0.0023 0.0000 0.0013 0.0015
37 0.0012 -0.0004 -0.0152 -0.0004 -0.0217 -0.0979 -0.0028 0.0027
38 0.0064 0.0005 0.0019 -0.0016 0.0044 0.0012 -0.0684 0.0101
39 -0.0015 -0.0053 -0.0305 0.0009 0.0061 -0.0037 0.0081 -0.0976
40 0.0009 -0.0012 -0.0062 -0.0012 0.0059 -0.0309 -0.0168 -0.0434
41 -0.0009 -0.0008 -0.0015 0.0019 0.0012 -0.0147 0.0125 -0.0141
42 0.0012 0.0001 -0.0010 0.0001 0.0021 -0.0327 -0.0135 -0.0115
43 -0.0005 -0.0000 -0.0007 0.0007 0.0036 -0.0355 0.0274 0.0342
44 -0.0004 -0.0002 -0.0027 0.0005 -0.0025 0.0220 0.0052 -0.0171
45 0.0016 0.0010 0.0019 0.0000 -0.0079 0.0267 -0.0148 0.0040
46 -0.0037 -0.0043 -0.0175 0.0018 -0.0280 -0.0049 0.0010 0.0014
47 -0.0679 0.0048 -0.0017 -0.0015 0.0020 -0.0001 0.0066 0.0006
48 0.0073 -0.0976 -0.0203 0.0018 0.0102 0.0037 -0.0015 0.0047
49 0.0246 -0.0234 0.0022 0.0006 -0.0051 -0.0007 -0.0015 -0.0006
50 0.0084 0.0090 -0.0005 0.0017 0.0026 0.0005 -0.0008 -0.0009
51 0.0118 0.0042 0.0018 0.0014 -0.0063 -0.0019 -0.0001 -0.0013
52 0.0002 -0.0029 -0.0040 -0.0001 0.0037 0.0008 -0.0013 -0.0003
53 0.0073 -0.0245 0.0036 0.0002 0.0013 -0.0002 -0.0003 -0.0009
54 -0.0288 -0.0543 0.0053 -0.0008 -0.0043 -0.0003 0.0012 0.0003
55 0.0002 -0.0095 -0.0044 -0.0001 0.0004 -0.0047 0.0007 -0.0040
56 0.0074 0.0006 0.0004 -0.0016 -0.0002 0.0002 0.0074 0.0004
57 0.0002 0.0017 0.0003 0.0003 -0.0047 -0.0060 0.0005 0.0084
58 -0.0004 0.0018 0.0003 0.0001 0.0012 0.0028 0.0002 0.0000
59 -0.0006 -0.0016 0.0008 0.0003 0.0004 -0.0015 -0.0001 0.0017
60 -0.0003 -0.0021 -0.0017 -0.0001 0.0009 0.0009 0.0005 -0.0018
61 -0.0006 0.0024 0.0006 0.0001 -0.0018 -0.0005 0.0003 0.0011
62 0.0000 -0.0019 0.0006 0.0002 0.0005 -0.0017 -0.0011 0.0012
63 -0.0002 0.0017 0.0010 -0.0002 0.0006 0.0024 0.0001 -0.0009
25 26 27 28 29 30 31 32
1 0.0005 0.0003 0.0003 0.0003 0.0005 0.0007 -0.0004 -0.0001
2 0.0001 -0.0001 -0.0000 -0.0000 0.0002 0.0000 -0.0001 -0.0001
3 -0.0009 0.0010 -0.0006 0.0005 0.0020 0.0015 -0.0002 -0.0006
4 -0.0024 0.0000 -0.0038 -0.0009 0.0036 0.0004 0.0012 -0.0006
5 -0.0002 0.0058 0.0006 -0.0004 -0.0006 0.0012 0.0008 0.0002
6 -0.0052 0.0011 0.0001 0.0006 -0.0011 -0.0014 0.0003 -0.0004
7 0.0005 0.0004 0.0023 -0.0007 -0.0028 -0.0012 -0.0002 0.0000
8 -0.0001 -0.0003 -0.0001 0.0001 0.0000 -0.0000 0.0000 0.0001
9 0.0017 -0.0008 -0.0014 -0.0002 0.0046 0.0008 -0.0004 -0.0015
10 -0.0037 -0.0002 -0.0046 -0.0006 -0.0005 -0.0001 -0.0013 -0.0010
11 0.0004 0.0058 0.0010 -0.0009 -0.0004 0.0010 0.0007 0.0004
12 -0.0034 0.0008 0.0019 -0.0007 -0.0037 -0.0018 -0.0005 0.0007
13 -0.0006 -0.0010 -0.0005 0.0008 -0.0021 -0.0002 0.0014 0.0019
14 -0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.0002 -0.0003
15 0.0009 0.0000 0.0005 0.0001 0.0005 0.0001 -0.0001 -0.0001
16 -0.0182 0.0040 0.0144 0.0004 0.0039 0.0016 0.0027 -0.0004
17 0.0018 0.0059 0.0028 -0.0019 0.0011 0.0000 -0.0029 -0.0017
18 0.0264 0.0005 0.0042 0.0014 -0.0016 -0.0012 -0.0017 0.0003
19 -0.1136 -0.0076 0.0516 -0.0052 0.0009 0.0036 0.0094 0.0018
20 -0.0010 -0.0669 0.0028 0.0152 0.0050 -0.0238 -0.0109 -0.0013
21 0.0518 0.0136 -0.1637 0.0038 -0.0010 -0.0105 0.0146 -0.0067
22 0.0157 -0.0034 0.0090 -0.0003 -0.0003 0.0014 -0.0019 0.0008
23 -0.0040 0.0066 0.0005 0.0008 0.0010 0.0026 0.0008 -0.0000
24 -0.0027 -0.0011 -0.0295 -0.0005 -0.0044 -0.0006 0.0023 0.0028
25 0.5489 0.0029 0.0543 -0.0465 0.0365 0.0167 -0.1139 0.0657
26 0.0029 0.5217 -0.0093 0.0400 -0.2659 -0.0841 0.0689 -0.1087
27 0.0543 -0.0093 0.4935 0.0168 -0.0779 -0.0696 -0.0934 0.0973
28 -0.0465 0.0400 0.0168 0.0500 -0.0432 -0.0196 -0.0033 0.0145
29 0.0365 -0.2659 -0.0779 -0.0432 0.2889 0.0907 0.0002 -0.0151
30 0.0167 -0.0841 -0.0696 -0.0196 0.0907 0.0790 -0.0050 0.0203
31 -0.1139 0.0689 -0.0934 -0.0033 0.0002 -0.0050 0.1260 -0.0744
32 0.0657 -0.1087 0.0973 0.0145 -0.0151 0.0203 -0.0744 0.1149
33 -0.0949 0.0948 -0.1722 0.0051 -0.0036 0.0080 0.1004 -0.1029
34 -0.2514 -0.1037 -0.0405 0.0041 0.0018 0.0004 -0.0113 -0.0054
35 -0.1040 -0.0915 -0.0145 -0.0257 -0.0128 -0.0044 0.0140 0.0078
36 -0.0391 -0.0184 -0.0537 -0.0107 -0.0024 -0.0014 -0.0161 -0.0118
37 -0.0028 0.0023 0.0021 0.0011 -0.0002 0.0019 -0.0019 -0.0001
38 0.0009 -0.0067 0.0009 -0.0002 0.0000 -0.0024 0.0014 0.0003
39 0.0013 -0.0016 0.0021 -0.0009 -0.0000 -0.0019 0.0015 0.0001
40 0.0004 -0.0006 -0.0005 -0.0001 0.0002 -0.0004 0.0003 -0.0001
41 0.0002 0.0019 -0.0006 0.0003 0.0004 0.0007 -0.0007 -0.0003
42 -0.0003 -0.0003 -0.0007 0.0006 0.0007 0.0008 -0.0003 -0.0000
43 -0.0024 0.0008 -0.0029 -0.0005 0.0001 -0.0006 0.0003 0.0004
44 0.0007 -0.0013 0.0018 -0.0003 0.0004 0.0010 0.0004 0.0005
45 -0.0055 0.0042 -0.0050 0.0010 0.0012 0.0014 -0.0026 -0.0002
46 0.0019 -0.0000 -0.0014 -0.0007 -0.0001 0.0000 -0.0035 -0.0013
47 -0.0019 -0.0067 0.0000 0.0021 0.0001 -0.0009 0.0003 0.0027
48 0.0001 -0.0029 -0.0041 0.0029 -0.0001 0.0002 0.0050 0.0035
49 -0.0008 0.0007 0.0003 0.0006 -0.0007 0.0001 0.0002 0.0008
50 0.0006 0.0018 -0.0005 -0.0007 0.0005 0.0001 0.0002 -0.0014
51 0.0002 0.0005 0.0005 -0.0009 0.0002 -0.0000 -0.0006 -0.0007
52 -0.0083 -0.0035 -0.0031 0.0010 -0.0011 0.0002 -0.0019 0.0006
53 -0.0014 -0.0010 0.0003 -0.0007 0.0005 0.0008 -0.0020 -0.0007
54 -0.0002 0.0011 0.0006 -0.0014 0.0006 -0.0002 -0.0024 -0.0028
55 0.0001 -0.0009 -0.0005 0.0002 0.0004 -0.0000 0.0002 0.0002
56 -0.0000 -0.0010 0.0001 0.0001 0.0002 -0.0002 -0.0001 -0.0001
57 -0.0004 0.0014 0.0010 -0.0001 -0.0006 0.0002 -0.0004 -0.0002
58 0.0010 -0.0001 0.0002 -0.0000 0.0000 0.0001 -0.0002 0.0001
59 0.0002 -0.0004 -0.0000 -0.0002 0.0006 0.0002 0.0001 -0.0001
60 0.0010 -0.0005 0.0001 0.0000 0.0004 -0.0000 0.0000 0.0001
61 0.0007 0.0004 0.0011 0.0000 -0.0003 0.0000 -0.0004 0.0001
62 0.0000 -0.0002 -0.0000 -0.0001 0.0004 0.0001 0.0001 -0.0001
63 0.0003 -0.0001 0.0004 0.0001 0.0001 -0.0001 -0.0000 0.0000
33 34 35 36 37 38 39 40
1 0.0008 0.0006 -0.0007 0.0004 0.0016 0.0010 0.0022 -0.0032
2 -0.0001 -0.0000 -0.0001 0.0001 -0.0016 -0.0041 -0.0004 -0.0010
3 0.0016 0.0001 -0.0015 0.0009 -0.0028 -0.0014 -0.0026 -0.0005
4 0.0019 -0.0041 0.0001 -0.0001 -0.0385 -0.0024 0.0264 -0.0045
5 -0.0006 0.0001 0.0003 -0.0007 0.0048 -0.0005 -0.0021 -0.0024
6 -0.0007 0.0005 0.0010 0.0002 0.0179 0.0000 0.0135 -0.0021
7 -0.0031 0.0003 0.0011 -0.0008 0.0066 0.0002 0.0021 0.0000
8 0.0003 -0.0001 0.0000 0.0001 0.0008 0.0076 -0.0000 0.0005
9 0.0019 -0.0033 -0.0002 0.0002 0.0022 -0.0005 -0.0068 -0.0010
10 -0.0005 0.0006 0.0005 0.0013 0.0010 -0.0002 -0.0001 -0.0004
11 -0.0002 0.0001 0.0002 -0.0010 -0.0000 -0.0011 0.0004 0.0001
12 -0.0040 0.0025 0.0002 0.0000 -0.0014 -0.0011 -0.0045 -0.0012
13 -0.0003 0.0015 0.0004 -0.0002 -0.0005 -0.0001 -0.0001 0.0004
14 0.0001 -0.0000 -0.0002 0.0001 -0.0001 -0.0005 0.0001 -0.0000
15 0.0006 -0.0002 -0.0002 -0.0003 -0.0001 -0.0001 -0.0002 -0.0000
16 0.0035 -0.0046 -0.0024 0.0012 0.0030 -0.0003 -0.0023 -0.0020
17 -0.0013 -0.0017 0.0004 -0.0001 0.0012 0.0064 -0.0015 0.0009
18 -0.0007 0.0037 0.0005 -0.0042 -0.0004 0.0005 -0.0053 -0.0012
19 -0.0142 -0.0161 0.0055 0.0267 -0.0152 0.0019 -0.0305 -0.0062
20 0.0119 -0.0046 -0.0017 0.0129 -0.0004 -0.0016 0.0009 -0.0012
21 -0.0222 -0.0010 -0.0051 0.0023 -0.0217 0.0044 0.0061 0.0059
22 0.0029 0.0011 -0.0002 0.0000 -0.0979 0.0012 -0.0037 -0.0309
23 0.0017 0.0024 -0.0016 0.0013 -0.0028 -0.0684 0.0081 -0.0168
24 -0.0073 0.0054 0.0002 0.0015 0.0027 0.0101 -0.0976 -0.0434
25 -0.0949 -0.2514 -0.1040 -0.0391 -0.0028 0.0009 0.0013 0.0004
26 0.0948 -0.1037 -0.0915 -0.0184 0.0023 -0.0067 -0.0016 -0.0006
27 -0.1722 -0.0405 -0.0145 -0.0537 0.0021 0.0009 0.0021 -0.0005
28 0.0051 0.0041 -0.0257 -0.0107 0.0011 -0.0002 -0.0009 -0.0001
29 -0.0036 0.0018 -0.0128 -0.0024 -0.0002 0.0000 -0.0000 0.0002
30 0.0080 0.0004 -0.0044 -0.0014 0.0019 -0.0024 -0.0019 -0.0004
31 0.1004 -0.0113 0.0140 -0.0161 -0.0019 0.0014 0.0015 0.0003
32 -0.1029 -0.0054 0.0078 -0.0118 -0.0001 0.0003 0.0001 -0.0001
33 0.1941 -0.0013 0.0001 -0.0011 0.0004 0.0002 0.0003 -0.0001
34 -0.0013 0.2779 0.1115 0.0404 0.0019 0.0004 -0.0013 -0.0003
35 0.0001 0.1115 0.0957 0.0201 -0.0025 0.0027 0.0032 0.0002
36 -0.0011 0.0404 0.0201 0.0616 0.0023 -0.0004 -0.0050 -0.0003
37 0.0004 0.0019 -0.0025 0.0023 0.5788 -0.0498 0.0020 -0.2025
38 0.0002 0.0004 0.0027 -0.0004 -0.0498 0.3953 0.2983 -0.0756
39 0.0003 -0.0013 0.0032 -0.0050 0.0020 0.2983 0.7373 -0.1523
40 -0.0001 -0.0003 0.0002 -0.0003 -0.2025 -0.0756 -0.1523 0.2053
41 0.0001 -0.0007 -0.0013 0.0001 -0.0680 -0.1491 -0.1497 0.0861
42 0.0004 0.0000 -0.0011 0.0004 -0.1406 -0.1544 -0.3584 0.1753
43 -0.0004 -0.0010 0.0024 -0.0025 -0.2401 0.1223 0.1525 0.0439
44 0.0004 0.0014 -0.0010 0.0017 0.1164 -0.1833 -0.1577 0.0092
45 0.0003 -0.0018 -0.0017 0.0001 0.1352 -0.1564 -0.2827 0.0213
46 0.0011 0.0008 -0.0000 0.0002 -0.0006 0.0006 -0.0009 -0.0000
47 -0.0005 -0.0010 0.0003 -0.0011 -0.0009 0.0032 0.0031 0.0001
48 0.0002 -0.0010 0.0003 -0.0022 -0.0042 -0.0002 0.0001 0.0027
49 -0.0001 0.0003 0.0001 -0.0003 0.0007 0.0036 0.0058 -0.0018
50 0.0006 0.0001 -0.0003 0.0006 0.0002 -0.0032 -0.0041 0.0008
51 -0.0001 -0.0001 0.0000 0.0005 0.0022 -0.0015 -0.0020 -0.0009
52 -0.0013 -0.0009 0.0002 -0.0020 -0.0007 0.0027 0.0046 -0.0004
53 -0.0005 -0.0004 0.0005 -0.0001 0.0006 -0.0030 -0.0047 0.0004
54 0.0009 0.0001 -0.0005 0.0015 0.0025 -0.0039 -0.0059 -0.0001
55 0.0000 -0.0001 0.0001 -0.0002 -0.0025 -0.0005 0.0006 0.0015
56 0.0001 -0.0001 -0.0001 0.0001 0.0000 0.0015 -0.0001 -0.0001
57 -0.0001 0.0001 -0.0003 0.0003 0.0056 -0.0012 0.0008 -0.0023
58 0.0001 -0.0001 -0.0001 -0.0001 0.0007 -0.0037 -0.0063 0.0007
59 0.0002 -0.0005 -0.0002 -0.0001 0.0010 -0.0034 -0.0054 0.0003
60 0.0001 -0.0002 -0.0001 -0.0003 -0.0021 -0.0038 -0.0071 0.0021
61 -0.0000 0.0001 -0.0001 -0.0001 0.0016 -0.0048 -0.0065 0.0007
62 0.0001 -0.0004 -0.0001 -0.0001 0.0006 -0.0014 -0.0013 -0.0004
63 -0.0000 -0.0001 -0.0001 -0.0002 -0.0019 -0.0013 -0.0034 0.0012
41 42 43 44 45 46 47 48
1 -0.0000 -0.0007 0.0002 -0.0009 -0.0004 -0.0005 0.0000 -0.0003
2 0.0002 0.0002 0.0011 -0.0002 -0.0012 -0.0001 -0.0005 0.0002
3 0.0010 0.0031 -0.0003 0.0009 0.0011 -0.0004 0.0000 -0.0007
4 0.0033 0.0066 -0.0047 0.0033 -0.0012 -0.0034 0.0015 0.0003
5 0.0005 -0.0001 0.0010 0.0018 0.0007 -0.0002 -0.0011 0.0001
6 -0.0026 -0.0070 -0.0051 0.0021 0.0012 0.0013 -0.0008 0.0004
7 -0.0004 -0.0015 -0.0025 -0.0006 0.0004 0.0003 0.0007 0.0069
8 -0.0007 0.0000 -0.0015 -0.0005 0.0011 0.0000 0.0076 -0.0010
9 -0.0001 0.0020 0.0004 -0.0003 0.0017 0.0090 -0.0003 0.0018
10 0.0000 0.0004 -0.0003 -0.0001 0.0003 0.0191 -0.0004 -0.0113
11 0.0000 -0.0004 0.0002 0.0001 -0.0002 -0.0018 -0.0005 -0.0024
12 0.0006 0.0013 0.0014 0.0005 0.0001 -0.0023 0.0046 -0.0457
13 0.0001 0.0003 0.0005 -0.0001 -0.0000 -0.0021 0.0003 -0.0012
14 0.0001 0.0000 -0.0001 -0.0000 -0.0002 0.0007 -0.0042 0.0011
15 0.0001 0.0003 -0.0001 0.0002 0.0001 0.0037 -0.0022 0.0009
16 0.0006 0.0004 0.0005 0.0009 0.0001 -0.0979 -0.0065 0.0015
17 -0.0009 0.0012 -0.0005 -0.0004 0.0016 -0.0037 -0.0679 0.0073
18 -0.0008 0.0001 -0.0000 -0.0002 0.0010 -0.0043 0.0048 -0.0976
19 -0.0015 -0.0010 -0.0007 -0.0027 0.0019 -0.0175 -0.0017 -0.0203
20 0.0019 0.0001 0.0007 0.0005 0.0000 0.0018 -0.0015 0.0018
21 0.0012 0.0021 0.0036 -0.0025 -0.0079 -0.0280 0.0020 0.0102
22 -0.0147 -0.0327 -0.0355 0.0220 0.0267 -0.0049 -0.0001 0.0037
23 0.0125 -0.0135 0.0274 0.0052 -0.0148 0.0010 0.0066 -0.0015
24 -0.0141 -0.0115 0.0342 -0.0171 0.0040 0.0014 0.0006 0.0047
25 0.0002 -0.0003 -0.0024 0.0007 -0.0055 0.0019 -0.0019 0.0001
26 0.0019 -0.0003 0.0008 -0.0013 0.0042 -0.0000 -0.0067 -0.0029
27 -0.0006 -0.0007 -0.0029 0.0018 -0.0050 -0.0014 0.0000 -0.0041
28 0.0003 0.0006 -0.0005 -0.0003 0.0010 -0.0007 0.0021 0.0029
29 0.0004 0.0007 0.0001 0.0004 0.0012 -0.0001 0.0001 -0.0001
30 0.0007 0.0008 -0.0006 0.0010 0.0014 0.0000 -0.0009 0.0002
31 -0.0007 -0.0003 0.0003 0.0004 -0.0026 -0.0035 0.0003 0.0050
32 -0.0003 -0.0000 0.0004 0.0005 -0.0002 -0.0013 0.0027 0.0035
33 0.0001 0.0004 -0.0004 0.0004 0.0003 0.0011 -0.0005 0.0002
34 -0.0007 0.0000 -0.0010 0.0014 -0.0018 0.0008 -0.0010 -0.0010
35 -0.0013 -0.0011 0.0024 -0.0010 -0.0017 -0.0000 0.0003 0.0003
36 0.0001 0.0004 -0.0025 0.0017 0.0001 0.0002 -0.0011 -0.0022
37 -0.0680 -0.1406 -0.2401 0.1164 0.1352 -0.0006 -0.0009 -0.0042
38 -0.1491 -0.1544 0.1223 -0.1833 -0.1564 0.0006 0.0032 -0.0002
39 -0.1497 -0.3584 0.1525 -0.1577 -0.2827 -0.0009 0.0031 0.0001
40 0.0861 0.1753 0.0439 0.0092 0.0213 -0.0000 0.0001 0.0027
41 0.1497 0.2241 -0.0042 -0.0141 -0.0595 -0.0004 -0.0014 0.0005
42 0.2241 0.4335 -0.0049 -0.0565 -0.0654 -0.0005 -0.0016 0.0012
43 -0.0042 -0.0049 0.2425 -0.1501 -0.1750 0.0007 0.0006 0.0015
44 -0.0141 -0.0565 -0.1501 0.1929 0.2262 -0.0002 -0.0007 0.0001
45 -0.0595 -0.0654 -0.1750 0.2262 0.3510 0.0005 -0.0016 -0.0009
46 -0.0004 -0.0005 0.0007 -0.0002 0.0005 0.6695 -0.2624 -0.0602
47 -0.0014 -0.0016 0.0006 -0.0007 -0.0016 -0.2624 0.4167 0.1725
48 0.0005 0.0012 0.0015 0.0001 -0.0009 -0.0602 0.1725 0.6246
49 -0.0016 -0.0030 0.0010 -0.0018 -0.0027 -0.4179 0.1923 -0.0118
50 0.0013 0.0020 -0.0010 0.0014 0.0020 0.1853 -0.1750 -0.0069
51 0.0004 0.0005 -0.0009 0.0005 0.0010 -0.0238 -0.0010 -0.1161
52 -0.0011 -0.0019 0.0008 -0.0011 -0.0023 -0.1461 0.0788 0.0862
53 0.0011 0.0019 -0.0012 0.0015 0.0021 0.0822 -0.1796 -0.1727
54 0.0014 0.0023 -0.0020 0.0017 0.0031 0.1035 -0.1787 -0.3788
55 0.0007 0.0005 0.0000 0.0000 -0.0002 0.0044 -0.0002 0.0027
56 -0.0001 0.0002 -0.0005 -0.0003 -0.0000 -0.0003 0.0017 0.0001
57 -0.0002 -0.0016 -0.0033 0.0013 0.0014 -0.0041 0.0021 -0.0024
58 0.0015 0.0030 -0.0013 0.0017 0.0023 -0.0054 0.0036 0.0020
59 0.0009 0.0017 -0.0017 0.0020 0.0028 0.0064 -0.0057 -0.0035
60 0.0018 0.0038 -0.0004 0.0016 0.0023 -0.0034 0.0043 0.0046
61 0.0020 0.0035 -0.0025 0.0024 0.0028 -0.0080 0.0051 0.0025
62 -0.0001 -0.0001 -0.0005 0.0009 0.0011 0.0058 -0.0045 -0.0029
63 0.0006 0.0016 0.0005 0.0005 0.0009 -0.0017 0.0018 0.0028
49 50 51 52 53 54 55 56
1 0.0004 -0.0002 -0.0000 0.0001 -0.0001 0.0000 -0.0008 0.0000
2 -0.0001 0.0001 0.0001 0.0002 -0.0000 -0.0000 -0.0002 -0.0044
3 0.0003 -0.0000 0.0003 0.0001 0.0001 0.0005 0.0001 0.0001
4 0.0006 -0.0006 -0.0018 0.0007 -0.0005 0.0009 -0.0190 0.0014
5 0.0003 0.0000 -0.0001 0.0000 0.0001 -0.0003 0.0004 -0.0014
6 -0.0001 0.0002 0.0002 -0.0001 0.0003 -0.0008 0.0301 -0.0015
7 0.0006 0.0002 -0.0013 0.0012 0.0005 -0.0015 -0.0962 0.0015
8 -0.0002 -0.0006 -0.0005 -0.0004 -0.0006 0.0020 0.0011 -0.0718
9 -0.0020 0.0004 0.0016 -0.0015 0.0006 -0.0021 0.0044 -0.0001
10 -0.0044 0.0013 -0.0020 -0.0027 -0.0028 -0.0062 0.0183 -0.0014
11 0.0013 0.0004 0.0025 -0.0006 0.0022 0.0000 -0.0007 -0.0013
12 0.0064 -0.0043 -0.0070 -0.0025 -0.0017 -0.0014 0.0067 -0.0007
13 0.0014 -0.0009 -0.0027 0.0006 -0.0005 -0.0007 -0.0024 -0.0004
14 0.0003 0.0001 0.0013 0.0005 -0.0002 -0.0015 -0.0000 -0.0044
15 -0.0029 0.0007 -0.0014 -0.0005 0.0012 0.0007 -0.0040 0.0000
16 -0.0425 0.0248 -0.0340 0.0207 0.0042 0.0046 0.0019 0.0005
17 0.0246 0.0084 0.0118 0.0002 0.0073 -0.0288 0.0002 0.0074
18 -0.0234 0.0090 0.0042 -0.0029 -0.0245 -0.0543 -0.0095 0.0006
19 0.0022 -0.0005 0.0018 -0.0040 0.0036 0.0053 -0.0044 0.0004
20 0.0006 0.0017 0.0014 -0.0001 0.0002 -0.0008 -0.0001 -0.0016
21 -0.0051 0.0026 -0.0063 0.0037 0.0013 -0.0043 0.0004 -0.0002
22 -0.0007 0.0005 -0.0019 0.0008 -0.0002 -0.0003 -0.0047 0.0002
23 -0.0015 -0.0008 -0.0001 -0.0013 -0.0003 0.0012 0.0007 0.0074
24 -0.0006 -0.0009 -0.0013 -0.0003 -0.0009 0.0003 -0.0040 0.0004
25 -0.0008 0.0006 0.0002 -0.0083 -0.0014 -0.0002 0.0001 -0.0000
26 0.0007 0.0018 0.0005 -0.0035 -0.0010 0.0011 -0.0009 -0.0010
27 0.0003 -0.0005 0.0005 -0.0031 0.0003 0.0006 -0.0005 0.0001
28 0.0006 -0.0007 -0.0009 0.0010 -0.0007 -0.0014 0.0002 0.0001
29 -0.0007 0.0005 0.0002 -0.0011 0.0005 0.0006 0.0004 0.0002
30 0.0001 0.0001 -0.0000 0.0002 0.0008 -0.0002 -0.0000 -0.0002
31 0.0002 0.0002 -0.0006 -0.0019 -0.0020 -0.0024 0.0002 -0.0001
32 0.0008 -0.0014 -0.0007 0.0006 -0.0007 -0.0028 0.0002 -0.0001
33 -0.0001 0.0006 -0.0001 -0.0013 -0.0005 0.0009 0.0000 0.0001
34 0.0003 0.0001 -0.0001 -0.0009 -0.0004 0.0001 -0.0001 -0.0001
35 0.0001 -0.0003 0.0000 0.0002 0.0005 -0.0005 0.0001 -0.0001
36 -0.0003 0.0006 0.0005 -0.0020 -0.0001 0.0015 -0.0002 0.0001
37 0.0007 0.0002 0.0022 -0.0007 0.0006 0.0025 -0.0025 0.0000
38 0.0036 -0.0032 -0.0015 0.0027 -0.0030 -0.0039 -0.0005 0.0015
39 0.0058 -0.0041 -0.0020 0.0046 -0.0047 -0.0059 0.0006 -0.0001
40 -0.0018 0.0008 -0.0009 -0.0004 0.0004 -0.0001 0.0015 -0.0001
41 -0.0016 0.0013 0.0004 -0.0011 0.0011 0.0014 0.0007 -0.0001
42 -0.0030 0.0020 0.0005 -0.0019 0.0019 0.0023 0.0005 0.0002
43 0.0010 -0.0010 -0.0009 0.0008 -0.0012 -0.0020 0.0000 -0.0005
44 -0.0018 0.0014 0.0005 -0.0011 0.0015 0.0017 0.0000 -0.0003
45 -0.0027 0.0020 0.0010 -0.0023 0.0021 0.0031 -0.0002 -0.0000
46 -0.4179 0.1853 -0.0238 -0.1461 0.0822 0.1035 0.0044 -0.0003
47 0.1923 -0.1750 -0.0010 0.0788 -0.1796 -0.1787 -0.0002 0.0017
48 -0.0118 -0.0069 -0.1161 0.0862 -0.1727 -0.3788 0.0027 0.0001
49 0.4909 -0.2644 0.0044 -0.0305 0.0461 0.0354 -0.0030 -0.0001
50 -0.2644 0.1844 0.0249 0.0541 -0.0188 -0.0266 0.0009 -0.0001
51 0.0044 0.0249 0.1128 0.0614 -0.0393 0.0127 -0.0006 0.0001
52 -0.0305 0.0541 0.0614 0.1704 -0.1282 -0.1376 -0.0005 0.0004
53 0.0461 -0.0188 -0.0393 -0.1282 0.1909 0.2357 -0.0007 -0.0004
54 0.0354 -0.0266 0.0127 -0.1376 0.2357 0.4249 -0.0027 0.0003
55 -0.0030 0.0009 -0.0006 -0.0005 -0.0007 -0.0027 0.8333 -0.0292
56 -0.0001 -0.0001 0.0001 0.0004 -0.0004 0.0003 -0.0292 0.2069
57 0.0032 -0.0016 0.0013 0.0007 -0.0004 0.0006 0.1527 -0.0120
58 0.0031 -0.0016 -0.0002 0.0014 -0.0015 -0.0016 -0.2094 0.0081
59 -0.0040 0.0026 0.0004 -0.0016 0.0019 0.0021 0.0389 -0.0703
60 0.0026 -0.0019 -0.0011 0.0008 -0.0020 -0.0036 -0.1726 0.0116
61 0.0047 -0.0024 -0.0001 0.0020 -0.0021 -0.0020 -0.5205 0.0200
62 -0.0037 0.0024 0.0002 -0.0014 0.0016 0.0019 0.0536 -0.0708
63 0.0008 -0.0006 -0.0008 0.0005 -0.0009 -0.0016 -0.0053 0.0007
57 58 59 60 61 62 63
1 -0.0048 0.0020 -0.0012 0.0030 0.0020 -0.0014 0.0009
2 0.0002 -0.0001 -0.0002 -0.0001 0.0001 0.0007 -0.0000
3 -0.0003 0.0027 -0.0018 -0.0020 -0.0003 -0.0020 -0.0001
4 0.0254 -0.0087 0.0001 -0.0058 0.0022 0.0000 -0.0006
5 -0.0014 0.0004 0.0012 0.0003 -0.0001 0.0029 0.0003
6 -0.0001 0.0052 0.0008 -0.0014 0.0061 0.0012 -0.0053
7 0.0040 0.0169 -0.0022 -0.0138 -0.0581 0.0007 0.0344
8 -0.0000 0.0000 0.0171 0.0015 0.0031 0.0170 -0.0014
9 -0.1004 -0.0030 0.0006 -0.0687 0.0239 -0.0022 0.0063
10 0.0113 -0.0016 0.0018 0.0080 -0.0032 0.0019 0.0025
11 -0.0002 0.0000 0.0025 -0.0002 0.0002 0.0008 -0.0000
12 -0.0378 0.0013 -0.0002 -0.0017 -0.0086 0.0000 -0.0070
13 0.0009 0.0005 -0.0027 0.0004 0.0011 -0.0030 0.0032
14 -0.0000 -0.0001 0.0009 -0.0002 -0.0001 -0.0001 -0.0002
15 0.0012 0.0017 -0.0003 0.0014 0.0034 -0.0004 -0.0011
16 -0.0067 0.0006 0.0001 0.0008 -0.0006 0.0002 0.0017
17 0.0002 -0.0004 -0.0006 -0.0003 -0.0006 0.0000 -0.0002
18 0.0017 0.0018 -0.0016 -0.0021 0.0024 -0.0019 0.0017
19 0.0003 0.0003 0.0008 -0.0017 0.0006 0.0006 0.0010
20 0.0003 0.0001 0.0003 -0.0001 0.0001 0.0002 -0.0002
21 -0.0047 0.0012 0.0004 0.0009 -0.0018 0.0005 0.0006
22 -0.0060 0.0028 -0.0015 0.0009 -0.0005 -0.0017 0.0024
23 0.0005 0.0002 -0.0001 0.0005 0.0003 -0.0011 0.0001
24 0.0084 0.0000 0.0017 -0.0018 0.0011 0.0012 -0.0009
25 -0.0004 0.0010 0.0002 0.0010 0.0007 0.0000 0.0003
26 0.0014 -0.0001 -0.0004 -0.0005 0.0004 -0.0002 -0.0001
27 0.0010 0.0002 -0.0000 0.0001 0.0011 -0.0000 0.0004
28 -0.0001 -0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0001
29 -0.0006 0.0000 0.0006 0.0004 -0.0003 0.0004 0.0001
30 0.0002 0.0001 0.0002 -0.0000 0.0000 0.0001 -0.0001
31 -0.0004 -0.0002 0.0001 0.0000 -0.0004 0.0001 -0.0000
32 -0.0002 0.0001 -0.0001 0.0001 0.0001 -0.0001 0.0000
33 -0.0001 0.0001 0.0002 0.0001 -0.0000 0.0001 -0.0000
34 0.0001 -0.0001 -0.0005 -0.0002 0.0001 -0.0004 -0.0001
35 -0.0003 -0.0001 -0.0002 -0.0001 -0.0001 -0.0001 -0.0001
36 0.0003 -0.0001 -0.0001 -0.0003 -0.0001 -0.0001 -0.0002
37 0.0056 0.0007 0.0010 -0.0021 0.0016 0.0006 -0.0019
38 -0.0012 -0.0037 -0.0034 -0.0038 -0.0048 -0.0014 -0.0013
39 0.0008 -0.0063 -0.0054 -0.0071 -0.0065 -0.0013 -0.0034
40 -0.0023 0.0007 0.0003 0.0021 0.0007 -0.0004 0.0012
41 -0.0002 0.0015 0.0009 0.0018 0.0020 -0.0001 0.0006
42 -0.0016 0.0030 0.0017 0.0038 0.0035 -0.0001 0.0016
43 -0.0033 -0.0013 -0.0017 -0.0004 -0.0025 -0.0005 0.0005
44 0.0013 0.0017 0.0020 0.0016 0.0024 0.0009 0.0005
45 0.0014 0.0023 0.0028 0.0023 0.0028 0.0011 0.0009
46 -0.0041 -0.0054 0.0064 -0.0034 -0.0080 0.0058 -0.0017
47 0.0021 0.0036 -0.0057 0.0043 0.0051 -0.0045 0.0018
48 -0.0024 0.0020 -0.0035 0.0046 0.0025 -0.0029 0.0028
49 0.0032 0.0031 -0.0040 0.0026 0.0047 -0.0037 0.0008
50 -0.0016 -0.0016 0.0026 -0.0019 -0.0024 0.0024 -0.0006
51 0.0013 -0.0002 0.0004 -0.0011 -0.0001 0.0002 -0.0008
52 0.0007 0.0014 -0.0016 0.0008 0.0020 -0.0014 0.0005
53 -0.0004 -0.0015 0.0019 -0.0020 -0.0021 0.0016 -0.0009
54 0.0006 -0.0016 0.0021 -0.0036 -0.0020 0.0019 -0.0016
55 0.1527 -0.2094 0.0389 -0.1726 -0.5205 0.0536 -0.0053
56 -0.0120 0.0081 -0.0703 0.0116 0.0200 -0.0708 0.0007
57 0.6815 -0.1605 0.0299 -0.4315 -0.0185 0.0222 -0.1207
58 -0.1605 0.2611 -0.0183 0.2307 -0.0623 -0.0065 -0.0812
59 0.0299 -0.0183 0.0267 -0.0218 0.0043 0.0240 0.0038
60 -0.4315 0.2307 -0.0218 0.5054 -0.0501 -0.0107 0.0016
61 -0.0185 -0.0623 0.0043 -0.0501 0.6404 -0.0360 0.0411
62 0.0222 -0.0065 0.0240 -0.0107 -0.0360 0.0274 -0.0050
63 -0.1207 -0.0812 0.0038 0.0016 0.0411 -0.0050 0.1255
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 0.1719 [ 0.8259]
d_dipole_x/ = 0.0407 [ 0.1954]
d_dipole_x/ = -0.0372 [ -0.1788]
d_dipole_x/ = 0.1642 [ 0.7887]
d_dipole_x/ = -0.1139 [ -0.5473]
d_dipole_x/ = -0.1821 [ -0.8749]
d_dipole_x/ = -0.2459 [ -1.1810]
d_dipole_x/ = 0.0112 [ 0.0536]
d_dipole_x/ = 0.1211 [ 0.5819]
d_dipole_x/ = -0.1864 [ -0.8952]
d_dipole_x/ = -0.0898 [ -0.4312]
d_dipole_x/ = -0.0451 [ -0.2164]
d_dipole_x/ = 0.1709 [ 0.8209]
d_dipole_x/ = 0.0877 [ 0.4214]
d_dipole_x/ = -0.0055 [ -0.0266]
d_dipole_x/ = -0.2191 [ -1.0522]
d_dipole_x/ = 0.0384 [ 0.1844]
d_dipole_x/ = -0.0399 [ -0.1918]
d_dipole_x/ = 0.1913 [ 0.9189]
d_dipole_x/ = -0.0017 [ -0.0081]
d_dipole_x/ = -0.1834 [ -0.8810]
d_dipole_x/ = -0.2307 [ -1.1083]
d_dipole_x/ = -0.0153 [ -0.0737]
d_dipole_x/ = 0.0884 [ 0.4247]
d_dipole_x/ = 0.0126 [ 0.0606]
d_dipole_x/ = -0.0511 [ -0.2452]
d_dipole_x/ = 0.1477 [ 0.7092]
d_dipole_x/ = 0.1952 [ 0.9376]
d_dipole_x/ = -0.2349 [ -1.1284]
d_dipole_x/ = 0.0064 [ 0.0307]
d_dipole_x/ = 0.1910 [ 0.9174]
d_dipole_x/ = 0.2484 [ 1.1932]
d_dipole_x/ = -0.0464 [ -0.2229]
d_dipole_x/ = 0.1069 [ 0.5133]
d_dipole_x/ = -0.0302 [ -0.1452]
d_dipole_x/ = -0.0564 [ -0.2708]
d_dipole_x/ = 1.6457 [ 7.9047]
d_dipole_x/ = -0.0911 [ -0.4375]
d_dipole_x/ = 0.1541 [ 0.7402]
d_dipole_x/ = -0.6934 [ -3.3306]
d_dipole_x/ = -0.0164 [ -0.0787]
d_dipole_x/ = -0.1976 [ -0.9492]
d_dipole_x/ = -0.7215 [ -3.4654]
d_dipole_x/ = 0.1001 [ 0.4806]
d_dipole_x/ = 0.0942 [ 0.4525]
d_dipole_x/ = 1.0930 [ 5.2497]
d_dipole_x/ = -0.4744 [ -2.2785]
d_dipole_x/ = 0.3629 [ 1.7431]
d_dipole_x/ = -0.6752 [ -3.2433]
d_dipole_x/ = 0.1878 [ 0.9018]
d_dipole_x/ = -0.2221 [ -1.0667]
d_dipole_x/ = -0.4035 [ -1.9383]
d_dipole_x/ = 0.1142 [ 0.5486]
d_dipole_x/ = -0.0421 [ -0.2022]
d_dipole_x/ = 1.3574 [ 6.5199]
d_dipole_x/ = -0.0542 [ -0.2604]
d_dipole_x/ = -0.3366 [ -1.6169]
d_dipole_x/ = -0.4683 [ -2.2493]
d_dipole_x/ = -0.3288 [ -1.5794]
d_dipole_x/ = -0.0016 [ -0.0079]
d_dipole_x/ = -0.8088 [ -3.8849]
d_dipole_x/ = -0.3334 [ -1.6013]
d_dipole_x/ = 0.1960 [ 0.9415]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = -0.0140 [ -0.0672]
d_dipole_y/ = 0.1235 [ 0.5931]
d_dipole_y/ = 0.0255 [ 0.1227]
d_dipole_y/ = -0.0108 [ -0.0517]
d_dipole_y/ = 0.0381 [ 0.1829]
d_dipole_y/ = 0.0333 [ 0.1600]
d_dipole_y/ = 0.0135 [ 0.0649]
d_dipole_y/ = 0.0354 [ 0.1698]
d_dipole_y/ = -0.0021 [ -0.0100]
d_dipole_y/ = -0.0111 [ -0.0535]
d_dipole_y/ = 0.0447 [ 0.2146]
d_dipole_y/ = -0.0104 [ -0.0499]
d_dipole_y/ = -0.0320 [ -0.1539]
d_dipole_y/ = 0.1146 [ 0.5506]
d_dipole_y/ = 0.0193 [ 0.0925]
d_dipole_y/ = 0.0471 [ 0.2264]
d_dipole_y/ = 0.0096 [ 0.0459]
d_dipole_y/ = -0.0014 [ -0.0066]
d_dipole_y/ = 0.0001 [ 0.0004]
d_dipole_y/ = 0.0824 [ 0.3958]
d_dipole_y/ = 0.0136 [ 0.0653]
d_dipole_y/ = 0.0054 [ 0.0262]
d_dipole_y/ = 0.0137 [ 0.0660]
d_dipole_y/ = -0.0436 [ -0.2095]
d_dipole_y/ = 0.0050 [ 0.0239]
d_dipole_y/ = 0.1601 [ 0.7691]
d_dipole_y/ = -0.0113 [ -0.0543]
d_dipole_y/ = -0.0240 [ -0.1155]
d_dipole_y/ = 0.1931 [ 0.9277]
d_dipole_y/ = 0.0998 [ 0.4795]
d_dipole_y/ = -0.0935 [ -0.4492]
d_dipole_y/ = -0.1273 [ -0.6112]
d_dipole_y/ = 0.0820 [ 0.3940]
d_dipole_y/ = -0.0221 [ -0.1059]
d_dipole_y/ = -0.0845 [ -0.4059]
d_dipole_y/ = 0.0460 [ 0.2210]
d_dipole_y/ = -0.1207 [ -0.5797]
d_dipole_y/ = 0.5228 [ 2.5111]
d_dipole_y/ = 0.4538 [ 2.1796]
d_dipole_y/ = -0.0641 [ -0.3079]
d_dipole_y/ = -0.3107 [ -1.4922]
d_dipole_y/ = -0.1900 [ -0.9128]
d_dipole_y/ = 0.1605 [ 0.7710]
d_dipole_y/ = -0.3335 [ -1.6018]
d_dipole_y/ = -0.1740 [ -0.8358]
d_dipole_y/ = -0.4542 [ -2.1816]
d_dipole_y/ = 0.5721 [ 2.7479]
d_dipole_y/ = 0.2741 [ 1.3167]
d_dipole_y/ = 0.2309 [ 1.1092]
d_dipole_y/ = -0.3355 [ -1.6116]
d_dipole_y/ = -0.0050 [ -0.0238]
d_dipole_y/ = 0.0956 [ 0.4592]
d_dipole_y/ = -0.3323 [ -1.5959]
d_dipole_y/ = -0.1967 [ -0.9448]
d_dipole_y/ = -0.0459 [ -0.2206]
d_dipole_y/ = 0.2397 [ 1.1513]
d_dipole_y/ = -0.0027 [ -0.0130]
d_dipole_y/ = 0.0137 [ 0.0656]
d_dipole_y/ = -0.1206 [ -0.5794]
d_dipole_y/ = 0.0048 [ 0.0231]
d_dipole_y/ = 0.0255 [ 0.1225]
d_dipole_y/ = -0.1495 [ -0.7179]
d_dipole_y/ = -0.0075 [ -0.0362]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = -0.0356 [ -0.1712]
d_dipole_z/ = -0.1014 [ -0.4869]
d_dipole_z/ = 0.1434 [ 0.6887]
d_dipole_z/ = -0.2386 [ -1.1462]
d_dipole_z/ = 0.1707 [ 0.8198]
d_dipole_z/ = -0.0206 [ -0.0991]
d_dipole_z/ = 0.1287 [ 0.6182]
d_dipole_z/ = -0.0636 [ -0.3052]
d_dipole_z/ = -0.3776 [ -1.8136]
d_dipole_z/ = -0.0527 [ -0.2532]
d_dipole_z/ = 0.1868 [ 0.8974]
d_dipole_z/ = 0.2508 [ 1.2047]
d_dipole_z/ = -0.0141 [ -0.0677]
d_dipole_z/ = -0.0990 [ -0.4756]
d_dipole_z/ = 0.1889 [ 0.9072]
d_dipole_z/ = 0.0845 [ 0.4057]
d_dipole_z/ = 0.0082 [ 0.0392]
d_dipole_z/ = -0.2214 [ -1.0636]
d_dipole_z/ = -0.1570 [ -0.7543]
d_dipole_z/ = -0.0156 [ -0.0750]
d_dipole_z/ = 0.3648 [ 1.7522]
d_dipole_z/ = -0.0346 [ -0.1660]
d_dipole_z/ = -0.0131 [ -0.0631]
d_dipole_z/ = -0.2486 [ -1.1941]
d_dipole_z/ = 0.1532 [ 0.7360]
d_dipole_z/ = 0.0891 [ 0.4281]
d_dipole_z/ = -0.1548 [ -0.7437]
d_dipole_z/ = 0.0706 [ 0.3390]
d_dipole_z/ = 0.3683 [ 1.7692]
d_dipole_z/ = 0.2796 [ 1.3431]
d_dipole_z/ = -0.1991 [ -0.9561]
d_dipole_z/ = -0.1219 [ -0.5853]
d_dipole_z/ = 0.2260 [ 1.0854]
d_dipole_z/ = -0.0185 [ -0.0889]
d_dipole_z/ = -0.2417 [ -1.1609]
d_dipole_z/ = 0.1947 [ 0.9350]
d_dipole_z/ = 0.1343 [ 0.6448]
d_dipole_z/ = 0.4646 [ 2.2314]
d_dipole_z/ = 0.8306 [ 3.9895]
d_dipole_z/ = -0.2372 [ -1.1395]
d_dipole_z/ = -0.1607 [ -0.7720]
d_dipole_z/ = -0.4986 [ -2.3947]
d_dipole_z/ = 0.1288 [ 0.6186]
d_dipole_z/ = -0.1678 [ -0.8060]
d_dipole_z/ = -0.4503 [ -2.1627]
d_dipole_z/ = 0.4003 [ 1.9228]
d_dipole_z/ = 0.2326 [ 1.1174]
d_dipole_z/ = 1.3736 [ 6.5978]
d_dipole_z/ = -0.1828 [ -0.8782]
d_dipole_z/ = -0.0348 [ -0.1672]
d_dipole_z/ = -0.4850 [ -2.3294]
d_dipole_z/ = -0.0642 [ -0.3082]
d_dipole_z/ = -0.1411 [ -0.6779]
d_dipole_z/ = -0.7671 [ -3.6847]
d_dipole_z/ = -0.3406 [ -1.6360]
d_dipole_z/ = 0.0044 [ 0.0210]
d_dipole_z/ = 1.7105 [ 8.2158]
d_dipole_z/ = 0.0208 [ 0.0999]
d_dipole_z/ = -0.0762 [ -0.3660]
d_dipole_z/ = -0.9037 [ -4.3405]
d_dipole_z/ = 0.1753 [ 0.8418]
d_dipole_z/ = -0.1518 [ -0.7292]
d_dipole_z/ = -0.5598 [ -2.6890]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C7H5N3O6-87564.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C7H5N3O6-87564.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-pbe-C7H5N3O6-87564.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 2.0611533D+00 -5.3222967D-02 4.4356771D+00 1.0078250D+00
C 2 1.0769625D+00 -2.7169763D-02 2.6235374D+00 1.2000000D+01
C 3 -1.5502050D+00 7.6752118D-02 2.5119459D+00 1.2000000D+01
C 4 -2.8232089D+00 1.6989473D-01 2.1062809D-01 1.2000000D+01
H 5 -4.8804032D+00 2.9752467D-01 1.4117663D-01 1.0078250D+00
C 6 -1.3980150D+00 1.0349808D-01 -2.0106951D+00 1.2000000D+01
C 7 1.2795331D+00 -6.7129619D-03 -2.0688053D+00 1.2000000D+01
C 8 2.4237920D+00 -8.9567974D-02 3.5372458D-01 1.2000000D+01
C 9 2.7804923D+00 1.0311899D-01 -4.4860963D+00 1.2000000D+01
H 10 3.1319789D+00 -1.8195779D+00 -5.2104002D+00 1.0078250D+00
H 11 1.7474373D+00 1.1328979D+00 -5.9619224D+00 1.0078250D+00
H 12 4.6318549D+00 9.8795217D-01 -4.1774887D+00 1.0078250D+00
N 13 5.2155937D+00 -2.7981361D-01 6.3642958D-01 1.4003070D+01
O 14 6.1573840D+00 7.4023780D-01 2.5192310D+00 1.5994910D+01
O 15 6.3849661D+00 -1.4930214D+00 -9.8904427D-01 1.5994910D+01
N 16 -2.9031372D+00 1.3019724D-01 -4.3864302D+00 1.4003070D+01
O 17 -4.9282190D+00 1.3003201D+00 -4.3394065D+00 1.5994910D+01
O 18 -2.0586491D+00 -1.0668940D+00 -6.2127175D+00 1.5994910D+01
N 19 -3.0237635D+00 1.1347886D-01 4.8967517D+00 1.4003070D+01
O 20 -1.8112413D+00 3.8154254D-02 6.8962274D+00 1.5994910D+01
O 21 -5.3531503D+00 2.1778277D-01 4.7048997D+00 1.5994910D+01
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 1.19536D+02
2 -4.48062D+00 2.51026D+01
3 1.29153D+02 -3.25332D+00 2.84330D+02
4 -3.33730D+01 9.67198D-01 -3.49655D+01 5.76292D+01
5 1.24235D+00 -1.04262D+01 1.11489D+00 -1.86572D+00 1.04748D+01
6 -3.50830D+01 1.09224D+00 -7.81004D+01 2.47936D+00 -1.24787D-01 5.88122D+01
7 -2.62863D+00 1.31259D-01 -4.82406D-01 -2.79691D+01 8.81087D-01 -4.03401D+00 5.69274D+01
8 9.54460D-03 1.44565D+00 -1.41419D-01 9.04159D-01 -4.68509D+00 2.86020D-01 -2.04790D+00 1.03229D+01
9 -7.20874D+00 3.56119D-01 1.37799D+00 -8.46252D-02 1.67622D-02 -9.21228D+00 8.49715D+00 -8.35010D-01 4.84900D+01
10 -1.59637D+00 1.90246D-01 2.45728D-01 -1.94736D+00 1.43629D-01 -2.45293D+00 -1.45471D+01 5.48446D-01 -1.07101D+01 6.04987D+01
11 1.63578D-01 1.36513D+00 1.12906D-01 6.46537D-02 5.58599D-01 7.50719D-02 6.01649D-01 -4.71351D+00 7.73427D-01 -2.73028D+00
12 3.85837D-01 4.06406D-02 2.88820D-01 -5.12123D+00 2.72114D-01 1.85572D+00 -6.80211D+00 6.31670D-01 -2.25628D+01 1.03279D+00
13 -2.77865D-01 3.96710D-02 3.48794D-01 4.88694D-01 1.37810D-01 -7.17505D-01 -2.22438D+00 2.28353D-01 -6.13315D-01 -9.69524D+01
14 3.63576D-02 2.79087D-01 -1.26017D-01 -5.13002D-02 1.39209D+00 9.86097D-02 4.01909D-02 1.48799D+00 -4.48947D-01 4.95212D+00
15 -1.20109D+00 6.91868D-02 6.58421D-01 -4.79941D-01 6.10310D-02 -1.50220D+00 -7.33667D+00 4.60953D-01 1.25814D+00 -3.19699D+00
16 -1.94964D-01 7.58096D-03 2.21500D-01 -3.23299D+00 1.42911D-01 1.61861D+00 3.83045D+00 -6.16861D-02 1.92323D+00 -1.51675D+01
17 -1.91974D-02 -1.18178D-01 -2.14767D-02 3.37247D-01 -1.92090D-01 -1.57912D-01 -3.99774D-01 2.74236D-01 -1.72226D-01 7.07164D-01
18 2.27280D-01 -1.51694D-02 1.64663D-01 1.97639D+00 -3.54964D-02 -1.11778D+00 -1.47237D+00 -4.21714D-02 -4.76443D+00 1.07521D+01
19 -6.25955D-01 -2.70044D-02 9.01417D-01 4.29125D+00 -1.42145D-01 -9.93980D-01 -3.24287D+00 1.51845D-01 -2.22575D+00 -2.10990D+00
20 1.45355D-01 1.59087D+00 -3.70842D-03 -1.93802D-01 3.17101D-01 1.98906D-02 1.08659D-01 -1.79005D-01 2.05314D-01 8.99781D-02
21 8.38714D-01 -8.29611D-02 -4.68156D-01 1.68416D+00 -1.10177D-02 -4.04933D+00 -2.24711D+00 1.18589D-01 -9.95034D-01 2.20123D+00
22 3.22321D+00 4.36879D-01 -2.86953D+00 -1.26994D+01 8.23754D-02 9.47608D+00 -2.77451D+00 2.03689D-01 1.86279D+00 -1.09069D-01
23 -1.31753D-01 1.29841D+00 1.39739D-01 4.00442D-02 -4.55112D+00 -4.88999D-01 3.19318D-01 2.41342D-01 6.55778D-02 -2.30033D-02
24 3.82686D+00 -1.29196D-01 -4.85858D+00 5.46332D+00 -2.86479D-01 -2.33325D+01 5.24118D+00 -4.22889D-01 1.94023D+00 5.10129D-02
25 1.34483D-01 3.07794D-02 -2.71018D-01 -2.01576D-01 -1.89456D-02 -4.34091D-01 4.25063D-02 -4.37005D-03 1.41956D-01 -3.05110D-01
26 9.91052D-02 -1.93618D-02 2.91243D-01 1.28485D-03 4.81787D-01 8.87500D-02 3.47390D-02 -2.41664D-02 -6.34222D-02 -1.40921D-02
27 8.17512D-02 -3.06683D-03 -1.78226D-01 -3.20693D-01 4.90900D-02 9.05979D-03 1.93639D-01 -8.51630D-03 -1.19782D-01 -3.83942D-01
28 3.20426D-01 -1.64351D-02 5.39269D-01 -2.64936D-01 -1.23654D-01 1.77943D-01 -1.95860D-01 1.77825D-02 -6.86067D-02 -1.61159D-01
29 4.57206D-01 1.96433D-01 1.97686D+00 1.03825D+00 -1.71570D-01 -3.02259D-01 -8.07473D-01 1.12243D-02 1.32803D+00 -1.48856D-01
30 6.67580D-01 7.74985D-03 1.46009D+00 1.22605D-01 3.44303D-01 -3.95776D-01 -3.33205D-01 -5.53502D-04 2.43339D-01 -1.81334D-02
31 -4.17577D-01 -8.89564D-02 -1.60120D-01 3.33235D-01 2.17293D-01 8.44419D-02 -5.62875D-02 7.62541D-03 -1.23350D-01 -3.86628D-01
32 -1.04908D-01 -1.43441D-01 -6.17031D-01 -1.82776D-01 5.29032D-02 -1.18999D-01 1.09274D-02 2.74901D-02 -4.34950D-01 -2.78955D-01
33 8.35933D-01 -6.26001D-02 1.63392D+00 5.51277D-01 -1.76473D-01 -2.02286D-01 -8.94467D-01 7.26211D-02 5.40289D-01 -1.30657D-01
34 5.90140D-01 -2.30495D-02 6.65106D-02 -1.18116D+00 3.31488D-02 1.32521D-01 9.24325D-02 -3.22314D-02 -9.58074D-01 1.82193D-01
35 -7.22182D-01 -1.42366D-01 -1.50066D+00 3.39637D-02 9.40170D-02 2.73564D-01 3.21804D-01 1.18680D-02 -5.27054D-02 1.45000D-01
36 4.12807D-01 7.30320D-02 8.61480D-01 -3.23836D-02 -2.09725D-01 4.55042D-02 -2.16222D-01 2.89781D-02 6.68049D-02 3.68378D-01
37 4.26723D-01 -4.17593D-01 -7.45706D-01 -2.96642D+00 3.70730D-01 1.37940D+00 5.10038D-01 5.93070D-02 1.69267D-01 7.95850D-02
38 2.72048D-01 -1.09800D+00 -3.83720D-01 -1.81913D-01 -3.98312D-02 1.85575D-03 1.69437D-02 5.84321D-01 -3.49796D-02 -1.82813D-02
39 5.87039D-01 -9.89483D-02 -6.83942D-01 2.03934D+00 -1.60144D-01 1.04212D+00 1.63553D-01 -2.83090D-03 -5.25340D-01 -6.33583D-03
40 -7.98432D-01 -2.58893D-01 -1.19691D-01 -3.24583D-01 -1.71008D-01 -1.49043D-01 1.73113D-03 3.77096D-02 -7.23095D-02 -2.91013D-02
41 -3.66940D-03 4.09987D-02 2.47705D-01 2.38492D-01 3.33409D-02 -1.88443D-01 -3.14030D-02 -4.71008D-02 -4.17147D-03 2.78568D-03
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54 -3.13861D-01 -2.13698D-02 8.39375D-02 2.16881D-02 -1.78647D-02 7.96817D-02 4.48352D-02 -3.55547D-01 1.52136D-01 -4.19400D-02
55 3.24733D-02 -3.60515D-01 5.15116D-02 -3.10882D-01 1.07581D-02 -6.83549D-02 -4.13751D-02 5.51896D-02 1.00628D-01 -1.20294D-02
56 -1.87075D-02 1.88066D-02 5.71538D-01 2.82578D-02 -3.33663D-03 -7.36211D-02 5.74194D-03 3.62676D-02 4.39391D-02 -6.23060D-02
57 -3.65437D-01 -4.64119D-01 4.07881D-02 6.47970D-01 -2.86743D-02 1.04586D-01 7.83299D-02 -2.21971D-02 -1.52656D-01 5.03358D-02
58 8.87393D-02 2.00094D-01 1.35449D-02 1.52847D-03 7.18638D-02 -1.00648D-02 1.27924D-02 -8.34769D-03 9.57795D-03 1.83398D-02
59 2.73634D-02 -1.05806D-01 -8.96630D-03 1.20942D-01 1.25199D-02 -2.80339D-02 -3.17603D-03 -3.85784D-02 1.57850D-01 5.00147D-02
60 6.21436D-02 6.21987D-02 3.52393D-02 -1.33499D-01 6.88821D-02 -3.76392D-02 7.99578D-03 1.05182D-02 9.31817D-02 -1.62935D-03
61 -1.27747D-01 -3.91583D-02 2.03526D-02 8.25702D-02 4.83523D-02 3.11849D-02 7.84027D-02 3.19326D-03 -8.41228D-02 1.83330D-03
62 3.92628D-02 -1.22253D-01 -8.00519D-02 8.80989D-02 2.94923D-03 -1.43933D-02 -2.40998D-03 -2.07682D-02 9.34162D-02 2.97298D-02
63 4.24416D-02 1.71074D-01 6.55342D-03 -6.61281D-02 2.26249D-02 -1.06385D-02 2.90763D-02 1.27816D-02 3.09610D-02 -1.99375D-02
31 32 33 34 35 36 37 38 39 40
----- ----- ----- ----- -----
31 1.24981D+02
32 -7.38228D+01 1.14051D+02
33 9.95972D+01 -1.02121D+02 1.92546D+02
34 -1.12547D+01 -5.38255D+00 -1.29782D+00 2.75787D+02
35 1.39118D+01 7.78407D+00 1.08390D-01 1.10679D+02 9.49920D+01
36 -1.59934D+01 -1.17310D+01 -1.04622D+00 4.01085D+01 1.99790D+01 6.10822D+01
37 -4.96659D-01 -2.96454D-02 1.17580D-01 5.05245D-01 -6.61060D-01 6.09235D-01 4.13370D+01
38 3.68115D-01 7.31853D-02 5.35785D-02 9.34854D-02 7.26478D-01 -9.65759D-02 -3.55739D+00 2.82315D+01
39 3.97448D-01 3.14559D-02 9.05830D-02 -3.46165D-01 8.47802D-01 -1.34386D+00 1.43612D-01 2.13006D+01 5.26528D+01
40 8.05781D-02 -2.66507D-02 -2.72769D-02 -7.65258D-02 5.86078D-02 -7.82682D-02 -1.35326D+01 -5.05017D+00 -1.01748D+01 1.28373D+01
41 -1.66936D-01 -6.60961D-02 3.51492D-02 -1.76839D-01 -3.20938D-01 2.40974D-02 -4.54662D+00 -9.96369D+00 -1.00029D+01 5.38255D+00
42 -8.62255D-02 -5.00529D-03 1.06547D-01 6.03648D-03 -2.75856D-01 9.25110D-02 -9.39398D+00 -1.03142D+01 -2.39487D+01 1.09615D+01
43 7.19012D-02 9.66885D-02 -1.06442D-01 -2.39163D-01 5.88995D-01 -6.32873D-01 -1.60420D+01 8.17183D+00 1.01878D+01 2.74551D+00
44 1.05685D-01 1.17146D-01 8.95422D-02 3.49026D-01 -2.47133D-01 4.27539D-01 7.77818D+00 -1.22466D+01 -1.05369D+01 5.75037D-01
45 -6.49474D-01 -3.95851D-02 7.23112D-02 -4.36394D-01 -4.22555D-01 2.73149D-02 9.03104D+00 -1.04478D+01 -1.88865D+01 1.32921D+00
46 -9.29024D-01 -3.40669D-01 2.84484D-01 2.18755D-01 -4.66068D-03 4.88042D-02 -4.35169D-02 4.27383D-02 -6.27384D-02 -1.07665D-03
47 9.00605D-02 7.18107D-01 -1.24819D-01 -2.74462D-01 7.76337D-02 -2.99384D-01 -6.51767D-02 2.29326D-01 2.22631D-01 6.46995D-03
48 1.33504D+00 9.21419D-01 6.43931D-02 -2.70354D-01 8.14295D-02 -5.83655D-01 -2.98922D-01 -1.68096D-02 4.37171D-03 1.83158D-01
49 5.04533D-02 1.96254D-01 -2.96816D-02 7.01272D-02 1.25726D-02 -6.29544D-02 4.55327D-02 2.43121D-01 3.88549D-01 -1.11740D-01
50 3.88619D-02 -3.41314D-01 1.61073D-01 3.52315D-02 -7.86314D-02 1.60914D-01 1.18509D-02 -2.13608D-01 -2.76098D-01 4.88283D-02
51 -1.50901D-01 -1.75078D-01 -2.21581D-02 -1.81630D-02 1.08482D-02 1.36532D-01 1.45576D-01 -1.01012D-01 -1.31793D-01 -5.49830D-02
52 -4.77276D-01 1.42938D-01 -3.22229D-01 -2.34679D-01 4.23078D-02 -4.97852D-01 -4.49571D-02 1.82003D-01 3.08709D-01 -2.77193D-02
53 -4.95357D-01 -1.81071D-01 -1.18024D-01 -9.95372D-02 1.32327D-01 -2.80320D-02 3.87306D-02 -1.97565D-01 -3.11318D-01 2.53692D-02
54 -5.88046D-01 -7.02153D-01 2.12363D-01 2.38744D-02 -1.21625D-01 3.61248D-01 1.66868D-01 -2.58678D-01 -3.91102D-01 -8.45794D-03
55 6.10460D-02 4.66813D-02 1.51482D-03 -3.67531D-02 3.53653D-02 -6.04978D-02 -1.75598D-01 -3.40477D-02 4.14705D-02 1.00419D-01
56 -2.46315D-02 -1.64388D-02 1.68547D-02 -1.66170D-02 -2.03663D-02 2.44359D-02 2.35483D-03 1.09187D-01 -3.88224D-03 -4.43216D-03
57 -1.19560D-01 -5.51013D-02 -2.33641D-02 1.81296D-02 -8.70255D-02 7.46561D-02 3.98776D-01 -8.80867D-02 5.45059D-02 -1.55648D-01
58 -4.70394D-02 3.06457D-02 2.33352D-02 -3.25453D-02 -1.77130D-02 -3.69133D-02 4.67060D-02 -2.44010D-01 -4.22630D-01 4.07041D-02
59 2.26636D-02 -1.47272D-02 5.71402D-02 -1.36079D-01 -4.23715D-02 -2.17067D-02 6.50062D-02 -2.25043D-01 -3.59463D-01 1.82149D-02
60 3.14204D-03 2.19912D-02 2.66851D-02 -5.78911D-02 -1.39988D-02 -7.69589D-02 -1.40468D-01 -2.55837D-01 -4.73618D-01 1.33983D-01
61 -9.63609D-02 2.35136D-02 -1.10778D-02 2.42970D-02 -3.29122D-02 -3.22153D-02 1.09855D-01 -3.19651D-01 -4.33260D-01 4.44831D-02
62 1.92924D-02 -1.32542D-02 3.39275D-02 -9.29014D-02 -2.54015D-02 -1.79008D-02 4.06025D-02 -9.67074D-02 -8.68825D-02 -2.29760D-02
63 -1.14404D-03 1.18995D-02 -8.16975D-03 -1.25831D-02 -1.41186D-02 -4.52587D-02 -1.28819D-01 -8.82792D-02 -2.28920D-01 7.31884D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 9.35991D+00
42 1.40112D+01 2.71040D+01
43 -2.63615D-01 -3.08174D-01 1.51610D+01
44 -8.81211D-01 -3.53115D+00 -9.38171D+00 1.20572D+01
45 -3.72075D+00 -4.08581D+00 -1.09383D+01 1.41399D+01 2.19476D+01
46 -2.76516D-02 -3.02455D-02 4.58193D-02 -1.12192D-02 3.07737D-02 4.78104D+01
47 -9.05534D-02 -1.04792D-01 4.20384D-02 -4.88544D-02 -1.04043D-01 -1.87396D+01 2.97570D+01
48 3.42463D-02 8.26372D-02 9.86878D-02 5.38772D-03 -5.75704D-02 -4.29915D+00 1.23223D+01 4.46037D+01
49 -1.00334D-01 -1.88185D-01 6.28736D-02 -1.13024D-01 -1.70469D-01 -2.79213D+01 1.28496D+01 -7.90016D-01 3.06939D+01
50 8.28093D-02 1.23491D-01 -6.55461D-02 8.68878D-02 1.27728D-01 1.23829D+01 -1.16921D+01 -4.61900D-01 -1.65306D+01 1.15304D+01
51 2.62590D-02 2.88165D-02 -5.55184D-02 3.20074D-02 6.18755D-02 -1.58756D+00 -6.46448D-02 -7.75644D+00 2.73843D-01 1.55711D+00
52 -6.57891D-02 -1.19455D-01 5.14135D-02 -6.79602D-02 -1.41970D-01 -9.76145D+00 5.26565D+00 5.76148D+00 -1.90841D+00 3.37963D+00
53 6.88197D-02 1.18483D-01 -7.35305D-02 9.39194D-02 1.32926D-01 5.48957D+00 -1.20040D+01 -1.15378D+01 2.88510D+00 -1.17232D+00
54 9.03632D-02 1.44887D-01 -1.26207D-01 1.09092D-01 1.93631D-01 6.91494D+00 -1.19378D+01 -2.53109D+01 2.21411D+00 -1.66507D+00
55 4.72565D-02 3.67452D-02 2.20839D-03 6.24214D-04 -1.51754D-02 3.13590D-01 -1.15689D-02 1.93738D-01 -1.98658D-01 5.86089D-02
56 -8.49904D-03 1.48198D-02 -3.14352D-02 -1.79080D-02 -1.70067D-03 -2.08047D-02 1.19297D-01 1.02903D-02 -4.93381D-03 -8.46004D-03
57 -1.64034D-02 -1.09246D-01 -2.17652D-01 8.77043D-02 9.26814D-02 -2.94745D-01 1.49283D-01 -1.73849D-01 2.13447D-01 -1.09998D-01
58 9.34383D-02 1.85318D-01 -8.37728D-02 1.08520D-01 1.42458D-01 -3.61439D-01 2.37328D-01 1.33008D-01 1.94778D-01 -1.02283D-01
59 5.89268D-02 1.05960D-01 -1.03260D-01 1.27300D-01 1.74934D-01 4.24536D-01 -3.79895D-01 -2.33171D-01 -2.46957D-01 1.64396D-01
60 1.13258D-01 2.34902D-01 -2.32921D-02 1.02757D-01 1.43611D-01 -2.24060D-01 2.85578D-01 3.06158D-01 1.62853D-01 -1.17803D-01
61 1.23512D-01 2.20221D-01 -1.58634D-01 1.49265D-01 1.72545D-01 -5.32836D-01 3.39600D-01 1.65679D-01 2.92339D-01 -1.52374D-01
62 -4.48450D-03 -9.29416D-03 -3.10086D-02 5.63972D-02 6.77250D-02 3.90832D-01 -3.01116D-01 -1.90726D-01 -2.30602D-01 1.49806D-01
63 3.91089D-02 9.91046D-02 3.28077D-02 3.18678D-02 5.38971D-02 -1.10611D-01 1.18716D-01 1.87527D-01 5.13079D-02 -4.04365D-02
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 7.05083D+00
52 3.83969D+00 1.06558D+01
53 -2.45835D+00 -8.01390D+00 1.19359D+01
54 7.97112D-01 -8.59976D+00 1.47331D+01 2.65645D+01
55 -4.19005D-02 -3.66602D-02 -4.97411D-02 -1.82025D-01 5.95064D+01
56 8.26017D-03 2.48025D-02 -2.69881D-02 2.30740D-02 -2.08582D+00 1.47789D+01
57 8.48965D-02 4.86636D-02 -2.66514D-02 3.74016D-02 1.09040D+01 -8.54541D-01 4.86700D+01
58 -1.28001D-02 8.48433D-02 -9.62440D-02 -9.92014D-02 -1.39929D+01 5.38855D-01 -1.07263D+01 1.63209D+01
59 2.61550D-02 -9.78824D-02 1.21143D-01 1.30690D-01 2.60256D+00 -4.69616D+00 2.00036D+00 -1.14431D+00 1.67115D+00
60 -6.98500D-02 5.17779D-02 -1.27985D-01 -2.22105D-01 -1.15296D+01 7.75630D-01 -2.88312D+01 1.44253D+01 -1.36102D+00 3.15965D+01
61 -9.21109D-03 1.25941D-01 -1.30972D-01 -1.25259D-01 -3.47807D+01 1.33474D+00 -1.23403D+00 -3.89427D+00 2.70513D-01 -3.13027D+00
62 1.55757D-02 -8.76212D-02 1.01232D-01 1.17853D-01 3.58440D+00 -4.73049D+00 1.48665D+00 -4.07312D-01 1.49836D+00 -6.70562D-01
63 -5.23856D-02 2.81509D-02 -5.51269D-02 -9.74546D-02 -3.55209D-01 4.88092D-02 -8.06562D+00 -5.07361D+00 2.38169D-01 9.72085D-02
61 62 63
----- ----- ----- ----- -----
61 4.00374D+01
62 -2.25074D+00 1.71371D+00
63 2.57255D+00 -3.12570D-01 7.84353D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -138.94 -50.55 -33.95 -24.71 22.88 33.78
1 -0.03950 0.01221 -0.00424 0.00775 0.01952 0.02426
2 0.02956 0.00383 0.03976 -0.01853 -0.02890 0.05959
3 0.00332 -0.04420 -0.00686 -0.04068 0.01602 -0.01616
4 -0.03275 0.01143 0.00344 0.00709 0.02972 0.01966
5 0.01531 -0.01145 0.02458 0.00119 -0.01515 0.05054
6 -0.00251 -0.04490 -0.01037 -0.04029 0.01059 -0.01471
7 -0.03506 0.00972 0.00328 0.00724 0.03091 0.01812
8 0.02268 -0.01709 -0.01558 0.01026 0.00894 0.04642
9 -0.01919 -0.04166 -0.02143 -0.03802 -0.00406 -0.00891
10 -0.01796 0.00832 0.00898 0.00580 0.04496 0.01473
11 0.00690 -0.02807 -0.03925 0.03572 0.02515 0.04009
12 -0.02583 -0.04315 -0.02527 -0.03655 -0.01175 -0.00759
13 -0.01512 0.00722 0.00635 0.00541 0.04601 0.01524
14 0.01105 -0.02726 -0.07589 0.03907 0.04363 0.04532
15 -0.03669 -0.04156 -0.03311 -0.03339 -0.02284 -0.00391
16 -0.00814 0.00918 0.01960 0.00387 0.05774 0.00954
17 -0.00381 -0.04627 -0.01290 0.05736 0.01442 0.01981
18 -0.01653 -0.04332 -0.01974 -0.03841 -0.00307 -0.01037
19 -0.00896 0.00694 0.02161 0.00342 0.05712 0.00892
20 -0.00440 -0.06227 0.03308 0.04574 -0.00350 0.01718
21 -0.00443 -0.04560 -0.00735 -0.04005 0.01231 -0.01703
22 -0.02008 0.00802 0.01411 0.00452 0.04341 0.01451
23 0.00038 -0.03294 0.04457 0.01450 -0.01756 0.04464
24 0.00245 -0.04682 -0.00329 -0.04224 0.01797 -0.01875
25 0.00061 0.00186 0.02927 0.00970 0.06729 0.00311
26 -0.00679 -0.12518 0.07009 0.06008 -0.00734 -0.01917
27 0.00115 -0.04558 -0.00332 -0.03645 0.01818 -0.02141
28 0.01058 -0.02763 0.09077 -0.04118 0.12625 -0.01286
29 -0.00840 -0.14620 0.07969 0.06668 -0.01047 -0.03078
30 0.00905 -0.00177 0.00137 -0.07765 0.05549 0.00109
31 0.00056 0.00898 0.00491 0.04012 0.04969 0.00619
32 -0.01717 -0.15027 0.03521 0.11917 -0.06179 -0.03093
33 -0.00656 -0.06782 -0.01028 -0.01672 -0.00662 -0.03189
34 -0.00403 0.01662 0.00072 0.03322 0.04289 0.01025
35 0.00221 -0.14836 0.12768 0.00339 0.04644 -0.02802
36 0.00388 -0.06923 0.00210 -0.01560 0.01471 -0.03788
37 -0.01963 0.00847 0.01560 0.00336 0.04219 0.01718
38 -0.00093 -0.02960 0.07496 -0.00988 -0.03360 0.07042
39 0.00859 -0.04338 0.00650 -0.04537 0.03385 -0.02415
40 -0.02152 0.00457 -0.00567 0.01357 0.03170 0.01563
41 0.00113 -0.00027 0.06231 -0.01207 -0.07666 0.12380
42 0.00979 -0.05602 0.02526 -0.04928 0.06358 -0.05240
43 -0.01614 0.01221 0.03782 -0.00968 0.05168 0.02026
44 -0.00020 -0.05191 0.11012 -0.02746 0.00057 0.04076
45 0.01098 -0.02204 -0.00178 -0.04146 0.01654 0.00007
46 -0.00393 0.00533 0.03071 0.00340 0.07291 0.00231
47 -0.00101 -0.04881 -0.03468 0.08621 0.01748 0.00078
48 -0.01789 -0.04099 -0.02629 -0.03841 -0.01204 -0.00624
49 -0.00105 0.01919 0.01834 -0.00447 0.09721 0.00540
50 -0.00258 -0.02463 -0.05522 0.07144 0.05948 0.00536
51 -0.02404 -0.04433 -0.03692 -0.02022 -0.03766 -0.01146
52 0.00195 -0.01271 0.05096 0.01183 0.05923 -0.00539
53 -0.00481 -0.07072 -0.02997 0.12167 -0.02400 -0.01858
54 -0.01642 -0.03483 -0.01979 -0.05786 0.00855 0.00265
55 -0.07321 0.01689 0.00140 0.01179 0.01281 0.01844
56 0.08006 -0.01775 -0.03268 -0.00883 0.01712 0.04627
57 -0.04223 -0.03765 -0.02262 -0.03521 -0.01517 -0.00825
58 -0.07849 0.01951 -0.00449 0.01380 -0.00040 0.02331
59 0.15542 0.00057 0.02939 0.00500 -0.01143 -0.05293
60 -0.02836 -0.04020 -0.02032 -0.03732 -0.00659 -0.01052
61 -0.06786 0.01456 -0.00343 0.00950 0.01664 0.02488
62 0.06824 -0.04059 -0.10597 -0.03683 0.05188 0.14195
63 -0.05834 -0.03428 -0.03084 -0.03270 -0.02980 0.00064
7 8 9 10 11 12
Frequency 48.85 58.13 83.57 85.62 110.47 155.88
1 0.00761 -0.00985 -0.01780 0.06720 -0.02856 -0.00344
2 -0.02786 -0.01973 -0.02807 0.06147 0.08691 -0.01196
3 -0.01008 -0.02794 -0.00270 -0.00210 -0.00939 -0.01543
4 0.00790 -0.01538 -0.01296 0.05276 -0.02267 -0.00604
5 -0.01779 -0.00883 -0.03898 0.04784 0.09662 -0.02266
6 -0.01053 -0.02513 -0.00521 0.00459 -0.01125 -0.01386
7 0.00821 -0.01465 -0.01149 0.05008 -0.01993 -0.00496
8 -0.00693 -0.00257 -0.03941 0.04719 0.09802 -0.01258
9 -0.01172 -0.01695 -0.00959 0.01810 -0.01295 0.00079
10 0.00866 -0.02196 -0.00390 0.04103 -0.01634 -0.01759
11 -0.01633 0.00143 -0.03141 0.03184 0.10051 -0.02182
12 -0.01165 -0.01284 -0.01319 0.02504 -0.01804 0.00402
13 0.00834 -0.02147 -0.00262 0.04119 -0.01799 -0.01806
14 -0.02439 0.00320 -0.01375 0.03098 0.09277 -0.01361
15 -0.01379 -0.00689 -0.01946 0.03773 -0.02724 0.00603
16 0.00764 -0.02660 0.00071 0.02369 -0.00826 -0.01492
17 -0.01241 0.00007 -0.03314 0.01237 0.06644 -0.02273
18 -0.01255 -0.01546 -0.01146 0.01671 -0.01516 0.00305
19 0.00919 -0.02677 0.00255 0.02310 -0.00744 -0.01358
20 0.01051 0.01080 -0.05396 -0.00476 0.03113 -0.01740
21 -0.00968 -0.02397 -0.00639 -0.00227 -0.00977 -0.00628
22 0.00825 -0.01777 -0.00515 0.03925 -0.01648 -0.00672
23 -0.01073 0.00455 -0.03798 0.01903 0.06395 -0.02652
24 -0.01033 -0.02693 -0.00023 -0.00620 -0.00454 -0.01250
25 0.01918 -0.04463 0.01001 0.00008 -0.00209 -0.03768
26 0.06148 0.02759 -0.09639 -0.05553 -0.06464 0.01545
27 -0.00296 -0.03501 -0.00017 -0.01683 -0.00788 -0.01907
28 0.02369 -0.01591 -0.00599 -0.00872 -0.08988 -0.25706
29 0.07940 0.03032 -0.11256 -0.07280 -0.09015 0.03700
30 -0.04646 -0.02821 0.03313 0.02319 0.01676 -0.18128
31 0.02355 -0.07174 0.02038 -0.01521 0.04384 0.03829
32 0.09321 0.00512 -0.11776 -0.08940 -0.03919 0.23385
33 0.01640 -0.03149 -0.02127 -0.02875 -0.02301 0.07650
34 0.01684 -0.05720 0.01893 0.00562 0.03562 0.05526
35 0.05634 0.05785 -0.11417 -0.05432 -0.14157 -0.19613
36 0.02499 -0.04967 -0.00683 -0.05335 -0.01842 0.01587
37 0.00732 -0.01668 -0.00227 0.04441 -0.02439 -0.00652
38 -0.03499 0.00463 0.02093 0.00727 0.00209 -0.00112
39 -0.01301 -0.02921 0.03410 -0.01921 0.03940 0.00954
40 0.01597 -0.02956 -0.05800 0.05636 -0.03725 -0.03720
41 -0.06386 -0.11009 0.01531 -0.04438 -0.04378 0.00579
42 -0.00095 0.03975 0.06604 0.00028 0.07163 0.02003
43 -0.00320 0.00212 0.05851 0.03840 -0.02109 0.02356
44 -0.02823 0.11762 0.08184 0.04657 -0.01349 0.01155
45 -0.02465 -0.10016 0.03316 -0.05587 0.05477 0.01979
46 0.00519 -0.03210 -0.00820 -0.01574 -0.00416 0.01973
47 -0.04704 -0.00756 0.02916 0.00268 0.00276 -0.00558
48 -0.01308 -0.01230 -0.00912 0.04026 -0.02206 -0.01720
49 -0.06121 -0.00613 -0.02473 -0.03692 -0.03200 0.02851
50 -0.16367 0.03761 -0.00081 -0.03490 -0.04361 0.01046
51 0.00826 -0.02758 0.04436 0.08608 -0.04626 -0.05051
52 0.06966 -0.06173 -0.00100 -0.03126 0.02431 0.04959
53 0.03495 -0.06065 0.11828 0.03052 -0.00737 0.00383
54 -0.03749 0.00884 -0.06414 0.01546 -0.00178 -0.00940
55 0.00667 -0.00166 -0.00938 0.03445 0.00179 0.04260
56 0.01406 0.00102 -0.01706 0.04191 0.00529 0.03748
57 -0.01256 -0.00898 -0.00918 0.00877 0.00055 0.03172
58 0.00772 0.00815 -0.00993 0.02957 0.01485 0.10585
59 -0.03503 -0.03805 -0.03725 0.10624 -0.04051 0.09320
60 -0.01253 -0.01565 -0.00944 0.01518 -0.01165 0.00068
61 0.01130 -0.00020 -0.00719 0.03217 -0.00348 0.03957
62 0.08373 0.04498 0.02689 -0.03606 -0.04718 0.02196
63 -0.00973 0.00445 -0.00859 -0.00262 0.01917 0.09918
13 14 15 16 17 18
Frequency 171.30 177.86 188.26 286.18 309.90 323.98
1 -0.02023 -0.01305 -0.00832 0.00404 -0.01041 -0.09492
2 0.06998 -0.20886 0.03832 0.09554 -0.00070 -0.07566
3 -0.00448 -0.00137 0.02834 0.00389 0.02721 0.04015
4 -0.01732 -0.00934 -0.01377 0.00284 0.00551 -0.05006
5 0.04157 -0.12793 0.02480 0.05918 -0.00351 -0.04013
6 -0.00600 -0.00177 0.03040 0.00466 0.01670 0.01625
7 -0.01762 -0.00328 -0.01923 0.00710 -0.00633 -0.05391
8 0.00925 0.00090 0.01789 0.12701 -0.01005 0.00669
9 -0.01058 0.00214 0.03275 0.00397 0.01097 -0.02951
10 -0.01723 0.00053 -0.01694 0.00035 -0.01936 -0.00037
11 -0.03626 0.12784 0.00645 0.06071 -0.00459 0.05012
12 -0.01220 0.00257 0.02547 0.00336 0.00438 -0.05170
13 -0.01751 0.00553 -0.01725 0.00228 -0.02169 0.00301
14 -0.05953 0.21303 0.00971 0.09804 -0.00348 0.08522
15 -0.01721 0.00160 0.01934 0.00570 0.02505 -0.10708
16 -0.01189 -0.00560 -0.01157 -0.01086 -0.03373 0.05175
17 -0.03339 0.08046 -0.01537 -0.08459 0.00577 0.00485
18 -0.01666 -0.00019 0.02634 -0.00065 -0.01267 -0.02357
19 -0.01019 -0.00619 -0.01569 -0.01156 -0.01736 0.04691
20 -0.00492 -0.00366 -0.03100 -0.11091 0.00909 -0.00463
21 -0.00321 -0.00070 0.02623 0.00820 0.02547 0.02306
22 -0.01833 -0.01140 -0.01732 -0.00411 0.02645 0.00293
23 0.02310 -0.08610 -0.00220 -0.08453 0.00403 -0.00781
24 0.00202 -0.00454 0.02515 0.00477 0.02164 0.04963
25 0.05205 0.03081 -0.02058 -0.00641 -0.02157 0.03381
26 0.00160 -0.00583 -0.06987 0.06508 0.00059 -0.00149
27 0.03250 0.02116 0.02283 0.01377 0.02617 0.01442
28 0.43431 0.17556 -0.03973 0.07327 -0.01864 -0.08479
29 -0.01477 -0.01425 -0.08085 0.13359 -0.00245 0.00775
30 0.25917 0.11297 0.04316 -0.12610 0.03283 -0.06676
31 -0.05797 0.01037 -0.01586 -0.04350 -0.02132 0.05317
32 -0.33103 -0.12178 -0.07874 0.13198 -0.00529 0.10298
33 -0.11657 -0.04215 0.01460 0.08479 0.02193 0.07041
34 -0.11034 -0.02556 -0.01393 -0.04274 -0.02294 0.08220
35 0.35392 0.11297 -0.08129 0.11851 0.00570 -0.10531
36 0.02284 0.03411 0.00601 0.08207 0.01940 0.00659
37 -0.02419 -0.00761 -0.01400 0.00068 0.08183 0.00604
38 0.00167 -0.01685 0.00855 -0.03495 -0.00237 0.00942
39 0.00124 -0.01665 -0.03970 -0.00802 0.01608 0.03024
40 -0.00744 -0.04266 0.03630 -0.03535 0.11076 0.07894
41 -0.01041 0.04012 -0.00804 0.01419 -0.00531 0.01044
42 -0.00203 -0.02964 -0.05608 -0.01528 0.00289 -0.00612
43 -0.04553 0.03779 -0.05052 0.04640 0.08333 -0.05400
44 -0.01763 0.02854 0.05136 0.00398 -0.00754 0.02575
45 -0.00063 -0.01792 -0.09831 -0.00359 0.02119 -0.02487
46 -0.00665 -0.00984 0.04554 -0.00012 -0.05139 0.03101
47 -0.00108 0.01846 0.00307 -0.03517 0.00447 -0.01476
48 -0.02365 -0.00004 -0.00468 -0.01129 -0.06571 -0.01414
49 0.00230 -0.04096 0.04101 0.02633 -0.05329 0.03155
50 0.01549 -0.03552 -0.00447 0.01173 0.00275 -0.01667
51 -0.00943 -0.03535 -0.05101 0.01823 -0.10244 0.07443
52 -0.01166 0.01728 0.11363 -0.02207 -0.05230 -0.05478
53 0.02646 -0.02137 0.04827 0.00712 0.00114 -0.02202
54 -0.04382 0.03797 -0.00392 -0.04902 -0.06368 -0.04842
55 0.02342 0.00377 -0.02950 0.00231 -0.02049 -0.03964
56 0.02041 0.00249 -0.00230 0.04108 -0.00388 -0.00512
57 0.01618 0.00729 0.03752 0.00492 0.03297 -0.01454
58 0.07665 0.01378 -0.04099 -0.01611 -0.02960 0.03489
59 0.03179 0.02595 -0.01769 -0.03413 0.00103 -0.01101
60 -0.01254 0.00229 0.04283 0.01045 0.03893 -0.05964
61 0.02037 0.00193 -0.03011 -0.00129 -0.02104 -0.04698
62 0.01275 -0.02103 -0.01152 -0.03444 0.00082 -0.00890
63 0.07588 0.01771 0.03051 -0.01030 0.04065 0.07561
19 20 21 22 23 24
Frequency 338.80 355.46 376.62 451.25 461.75 518.14
1 0.04563 0.06248 -0.00736 0.02506 0.00012 -0.07507
2 -0.00296 -0.10012 -0.12788 0.09327 0.17158 -0.15839
3 -0.06075 0.03549 -0.01889 -0.04238 0.05516 -0.02573
4 -0.00016 0.04064 -0.00421 -0.00211 0.00678 -0.04966
5 0.00611 -0.05318 -0.05906 0.01255 0.06238 -0.06937
6 -0.03809 0.04826 -0.02171 -0.03047 0.04883 -0.03954
7 -0.01063 0.05725 -0.00773 -0.00285 0.01010 -0.03105
8 -0.00104 -0.00960 0.00240 -0.04655 -0.00406 0.12993
9 0.02761 0.03507 -0.00436 -0.00016 0.00529 -0.01648
10 0.03679 0.06488 -0.01075 0.01857 0.04958 -0.04436
11 -0.01015 0.03668 0.06101 0.02741 -0.06084 -0.07930
12 -0.00898 0.01597 0.00588 -0.00519 -0.02134 -0.02340
13 0.03500 0.06637 -0.00404 0.02448 0.04615 -0.05079
14 -0.02736 0.08588 0.12342 0.13540 -0.15150 -0.20886
15 -0.05005 0.04328 -0.00167 -0.02734 -0.04318 -0.06171
16 0.04444 0.01925 -0.00043 0.00660 0.06203 -0.00326
17 0.01376 -0.01600 -0.03599 -0.03473 0.09818 -0.01163
18 -0.02550 -0.01933 0.01464 -0.01005 -0.01261 -0.00396
19 0.04199 0.01531 -0.01127 0.02264 0.05074 0.01428
20 0.03236 0.00477 0.00696 -0.13859 -0.01600 0.05484
21 -0.07301 0.00816 -0.01301 -0.05899 0.02148 -0.02653
22 0.00118 -0.00671 0.01659 0.00256 0.01067 -0.01088
23 0.01594 0.02029 0.03762 -0.00855 -0.10652 -0.05909
24 -0.05908 0.02564 -0.01311 -0.02451 0.05091 -0.00714
25 0.06247 0.00492 -0.14448 0.05170 -0.06975 0.02382
26 0.01107 -0.00249 0.01316 0.00932 0.00670 -0.00325
27 -0.07913 0.00143 -0.09759 -0.07102 -0.05814 -0.03654
28 0.05163 -0.04585 -0.00077 0.13150 -0.02446 -0.01571
29 0.00180 -0.00309 0.00333 0.07603 0.01126 -0.03695
30 -0.05691 -0.02162 -0.00294 -0.20195 -0.04829 0.03532
31 0.07702 0.00450 -0.30916 0.02127 -0.21197 0.04770
32 0.00387 0.03039 -0.17218 0.07453 -0.06848 -0.03539
33 -0.09442 0.02334 -0.10460 -0.00558 -0.00557 -0.07374
34 0.06901 0.02545 -0.21129 0.01427 -0.09108 0.04572
35 -0.00260 -0.04179 0.20755 0.06085 0.10260 -0.04264
36 -0.07452 -0.01623 -0.23041 0.00961 -0.18545 -0.05575
37 -0.00470 -0.05121 0.02250 0.00232 -0.01687 0.00084
38 -0.00759 0.02868 0.02028 0.04032 -0.05372 -0.01321
39 -0.03077 0.02302 0.01855 0.04247 0.03678 0.05133
40 -0.05102 -0.02212 0.03324 0.06950 -0.02100 0.05860
41 -0.00702 0.00675 0.00279 0.00205 0.02971 0.01810
42 -0.00858 0.02226 0.02543 0.03252 -0.00330 0.00839
43 0.03431 -0.10729 -0.00126 -0.06896 -0.01703 -0.03114
44 -0.01628 0.01275 -0.02412 0.01203 0.01305 0.02354
45 0.00219 -0.00431 0.03733 0.01584 -0.01314 0.00431
46 0.01943 -0.00476 0.03173 -0.04124 0.02148 -0.01347
47 -0.00632 -0.02326 -0.02572 0.02798 0.06025 0.00107
48 -0.00849 -0.05803 0.00967 0.02475 -0.02415 0.01355
49 0.02061 0.00689 0.04483 -0.05469 -0.02616 -0.01255
50 -0.00596 -0.00647 -0.00777 0.01443 -0.02488 0.01093
51 0.02967 -0.03434 0.02785 -0.04422 -0.02710 -0.00244
52 -0.01655 -0.05083 0.03269 0.02232 -0.01541 0.01069
53 -0.01342 -0.00500 0.01975 0.01115 -0.00915 0.00543
54 -0.02152 -0.09185 -0.02191 0.06931 0.00536 0.02557
55 -0.04449 0.04551 -0.00752 -0.00455 -0.00556 0.03628
56 -0.00108 0.00644 -0.00052 -0.01861 -0.00191 0.07760
57 0.07889 0.02701 0.00068 0.00532 -0.00144 0.02001
58 -0.06734 -0.01822 -0.00628 -0.00490 0.00680 -0.01041
59 0.00208 0.01967 0.00125 0.00437 -0.00349 -0.02110
60 0.09308 0.06953 -0.00063 0.00668 -0.00818 0.04755
61 -0.04515 0.05459 -0.00849 -0.00362 -0.00591 0.03911
62 0.00088 0.00467 -0.00423 0.00432 0.00294 -0.02365
63 0.08977 -0.05008 0.00488 0.00632 0.01437 -0.03491
25 26 27 28 29 30
Frequency 526.60 637.59 641.15 685.92 709.07 715.48
1 0.10791 0.16187 -0.06549 -0.02924 0.00874 -0.02496
2 -0.16006 0.14079 0.07937 -0.13628 0.03302 -0.24580
3 0.02810 -0.08695 0.04549 0.04701 0.08114 0.02737
4 0.06462 0.04892 -0.04991 -0.04256 -0.01690 0.01291
5 -0.05497 0.01978 0.05447 -0.03146 -0.00163 0.00320
6 0.05396 -0.02690 0.03570 0.05465 0.09354 0.00963
7 0.05665 0.03718 -0.04623 -0.04397 -0.00065 0.02290
8 0.07785 -0.01319 -0.04909 0.03661 -0.01812 0.09527
9 0.03780 0.04052 0.03746 0.07591 0.00855 -0.02896
10 0.08419 -0.00722 -0.00716 -0.03327 0.07490 0.01054
11 -0.03651 0.01035 0.05416 -0.03284 -0.00231 0.00508
12 0.03757 0.07783 0.02110 0.06481 -0.04921 -0.02749
13 0.07909 -0.01798 0.00021 -0.03953 0.07879 -0.00450
14 -0.06665 -0.08058 0.14781 -0.13884 0.05821 -0.23881
15 0.08428 0.19198 -0.03452 0.04992 -0.03386 0.00702
16 0.01077 -0.05992 0.01375 0.00319 -0.02438 -0.01601
17 -0.06689 0.07374 -0.07578 0.08112 -0.01814 0.03022
18 0.00624 0.01622 0.03495 0.05391 -0.10235 -0.03715
19 0.01804 -0.07105 0.04444 0.00122 -0.05065 -0.01203
20 0.03295 0.03347 0.09448 -0.08081 0.00807 -0.03228
21 -0.00935 -0.05605 -0.01114 -0.01214 -0.03186 -0.00306
22 0.01037 -0.03682 -0.02542 -0.04371 -0.11024 0.00375
23 0.02032 -0.10508 -0.02070 0.07974 0.01019 0.03712
24 0.00691 -0.05448 0.03508 0.02198 0.02492 0.00840
25 0.01305 0.00805 0.04458 0.04115 -0.01500 -0.00499
26 -0.00092 0.00433 0.00820 -0.01640 0.00327 -0.00861
27 -0.02237 -0.02294 -0.06782 -0.07011 -0.01172 0.00125
28 -0.02793 0.04844 -0.03363 0.12358 -0.01259 0.03650
29 -0.02004 -0.01542 -0.03369 0.04924 -0.00398 0.02351
30 0.00937 0.05160 0.01031 -0.19334 0.00840 -0.06160
31 0.00463 0.13351 0.02736 0.01381 0.00902 -0.01641
32 -0.02197 0.00570 -0.03798 0.05582 -0.00723 0.02395
33 -0.03138 -0.10822 -0.08634 -0.00129 -0.03746 0.03013
34 0.02815 0.00889 0.07447 -0.00458 -0.01769 -0.02559
35 -0.02181 -0.03568 -0.02963 0.05928 -0.00065 0.02449
36 -0.06099 0.09529 -0.14584 -0.00894 0.00652 0.03378
37 -0.00614 -0.01222 -0.01332 -0.00844 -0.04535 -0.00476
38 0.00721 -0.00528 -0.08362 0.01379 0.00418 -0.05250
39 -0.00903 0.04704 0.03817 -0.02877 -0.01017 0.03338
40 -0.02379 0.05755 0.00152 0.00323 0.04468 0.00130
41 0.00070 0.00736 0.01684 -0.02160 -0.03648 0.01843
42 0.00563 0.01286 -0.02830 -0.02400 -0.04841 -0.00475
43 -0.00940 -0.02966 0.02724 0.03751 0.04652 0.00189
44 -0.00547 0.02829 0.02029 -0.00283 0.02508 0.01349
45 -0.00064 0.02429 -0.01211 0.01763 0.05740 -0.01084
46 -0.04720 0.01075 -0.04703 0.03168 -0.01582 -0.03874
47 -0.01672 -0.04293 -0.06982 0.01225 0.01918 -0.04363
48 0.01900 -0.01218 0.03773 -0.00560 -0.04019 0.00037
49 -0.02894 0.04323 0.00219 0.01979 -0.02173 -0.00426
50 0.02076 -0.00035 0.01863 -0.02303 0.02592 0.02895
51 -0.05184 0.02972 -0.03525 -0.01356 0.05966 0.02072
52 0.00795 0.00673 -0.00446 -0.03267 0.06130 0.03396
53 0.02231 -0.01021 0.03247 -0.00004 -0.03385 -0.00027
54 0.02112 -0.04625 -0.00351 -0.02738 0.01622 0.00031
55 -0.05360 -0.02234 0.00268 -0.01230 0.00708 0.00182
56 0.03363 -0.01723 -0.04275 -0.00147 0.03059 -0.17117
57 -0.03469 -0.01216 0.00823 0.01924 0.00679 -0.01194
58 0.01648 0.00831 0.03693 0.06058 0.00819 -0.01894
59 -0.02569 -0.00002 0.01207 -0.00115 -0.00833 0.05198
60 -0.08947 -0.03624 -0.00266 -0.01616 0.01086 0.01148
61 -0.07172 -0.02991 0.00865 -0.01331 0.01053 0.01724
62 -0.02013 0.00415 0.01266 0.00224 -0.00880 0.04995
63 0.05111 0.00226 -0.04282 -0.06116 -0.00663 0.02162
31 32 33 34 35 36
Frequency 750.30 750.57 781.32 802.80 880.87 910.29
1 -0.03051 0.05550 -0.07609 -0.00124 -0.03964 0.00729
2 -0.00821 -0.13185 0.02661 0.00648 0.00059 -0.23973
3 0.04030 -0.04368 0.16155 -0.00417 0.08195 0.06516
4 0.01492 0.02415 0.03312 -0.00457 -0.01254 0.07585
5 -0.00963 0.00630 0.00447 0.00259 0.00139 0.03768
6 0.01520 -0.02397 0.09818 -0.00311 0.06499 0.03033
7 0.01633 0.01916 0.02246 -0.02414 -0.01012 0.04573
8 -0.07130 -0.00777 0.00319 -0.00138 0.00071 -0.04721
9 -0.03279 0.00778 -0.03776 0.03892 -0.00544 -0.07868
10 -0.01669 -0.01601 -0.10364 0.00455 0.05086 -0.05538
11 -0.00534 -0.00907 0.01290 0.00092 -0.00432 0.06948
12 -0.01003 0.03067 0.01383 0.00267 -0.04060 -0.05246
13 -0.02158 -0.01033 -0.11070 0.00453 0.05363 -0.08716
14 -0.03678 0.13212 0.01852 0.00972 0.00368 -0.37966
15 0.03843 0.08696 0.13800 -0.00166 -0.07236 0.02498
16 -0.01888 -0.02470 -0.05487 -0.02174 -0.02539 -0.02898
17 0.09561 -0.07245 -0.03315 -0.00354 0.00284 -0.02635
18 -0.01265 0.00745 0.01346 -0.03412 -0.06188 -0.03795
19 -0.00284 -0.02801 -0.00463 -0.00192 -0.07681 -0.00630
20 -0.03963 -0.00139 0.02602 0.00542 0.00109 0.00395
21 0.00528 -0.01623 0.01114 0.00411 -0.04768 0.01146
22 0.02346 0.00668 0.01161 0.04020 -0.06727 0.04213
23 0.07775 0.08702 -0.03765 -0.00799 0.00406 -0.01935
24 0.01849 -0.01766 0.05354 0.00406 0.00465 0.00875
25 0.01092 -0.00166 0.06162 -0.00028 -0.02156 0.01008
26 -0.01803 -0.00157 -0.00447 -0.00189 0.00249 -0.00338
27 -0.01907 -0.00494 -0.09923 0.00023 -0.01282 -0.01494
28 0.07429 0.02224 0.04831 -0.00366 0.04333 0.02011
29 0.03431 0.00167 -0.00761 -0.00463 -0.00244 0.00794
30 -0.12092 -0.00096 -0.08572 0.00546 0.03259 -0.03844
31 -0.01335 0.05707 0.06989 0.00882 0.13521 0.00276
32 0.04313 0.01319 0.00196 -0.00086 0.02293 0.00554
33 0.03855 -0.03642 -0.09926 -0.00542 -0.11100 -0.00524
34 -0.02493 -0.00997 0.06324 0.00128 -0.03540 0.00719
35 0.04584 -0.00919 -0.00381 -0.00121 -0.03098 0.00423
36 0.01975 0.06700 -0.11323 -0.01079 0.16005 -0.01172
37 0.00771 -0.01601 0.03375 0.07752 0.08379 -0.03702
38 -0.07784 -0.13212 0.04338 0.00225 -0.00571 0.00132
39 0.04140 0.08117 -0.03108 0.00263 0.00974 -0.00077
40 -0.01564 0.00422 -0.02126 -0.03115 -0.00834 0.00431
41 0.03021 0.04026 0.00066 0.04099 0.04234 -0.01498
42 0.00094 -0.01469 0.02680 0.06471 0.06663 -0.02336
43 0.00160 0.00266 -0.00595 -0.01999 -0.00052 -0.00597
44 0.00838 0.03519 -0.02845 -0.04207 -0.04086 0.01958
45 -0.03089 -0.02291 -0.01902 -0.06980 -0.06848 0.03016
46 -0.06028 0.06647 0.01449 -0.03747 0.04440 0.02071
47 -0.09828 0.11554 0.04166 0.00636 -0.00353 0.00348
48 0.01463 -0.04459 -0.03994 -0.06776 0.07116 0.03340
49 0.00979 -0.01388 -0.01330 -0.04081 0.05229 0.01679
50 0.03722 -0.03349 0.00021 0.04182 -0.04350 -0.01697
51 0.01580 0.01277 0.02984 0.05853 -0.03872 -0.01634
52 0.03325 -0.01548 0.01664 0.06817 -0.05762 -0.02469
53 0.01210 -0.03369 -0.02824 -0.04613 0.04376 0.02089
54 -0.01702 0.00872 -0.00471 -0.01545 0.03147 0.02220
55 0.01991 -0.00208 0.02977 -0.04074 0.00292 -0.03801
56 0.11331 0.01261 -0.01191 0.00352 -0.00043 0.02972
57 -0.02335 -0.00498 -0.04898 0.06637 0.00120 0.06461
58 -0.03782 -0.00506 -0.05487 0.08335 0.00200 0.05861
59 -0.02832 -0.00381 0.00630 -0.00606 -0.00013 -0.01035
60 -0.00564 -0.00833 -0.01305 0.01869 0.00837 0.03708
61 0.01459 -0.00602 0.03715 -0.05418 0.00908 -0.06025
62 -0.03091 -0.00427 0.00174 0.00077 -0.00044 -0.00386
63 0.03084 0.00535 0.04334 -0.06663 -0.00153 -0.03656
37 38 39 40 41 42
Frequency 916.24 919.30 1016.44 1020.30 1062.58 1144.98
1 0.09124 0.06980 -0.14554 0.06832 0.49583 0.18586
2 0.72032 0.26931 0.04550 -0.05673 -0.08514 -0.01115
3 -0.03145 0.03583 0.10974 -0.01329 -0.17102 -0.10780
4 -0.00148 0.06254 0.00641 0.01052 0.07815 0.00702
5 -0.12216 -0.04851 -0.00691 0.00541 0.00588 0.00019
6 0.00437 0.03095 0.02416 0.01942 0.05431 -0.01456
7 0.00198 0.03736 -0.01336 -0.00118 -0.02458 -0.07719
8 0.02161 0.05553 -0.00084 -0.00270 -0.00697 0.00136
9 -0.00718 -0.05423 -0.00250 0.00909 0.03955 0.12409
10 -0.00536 -0.06292 0.00346 -0.03232 -0.08325 0.01053
11 0.06755 -0.09595 0.01020 0.00270 0.01392 0.00063
12 -0.00730 -0.04369 -0.00521 0.00186 -0.04433 -0.01282
13 -0.03385 -0.02405 0.00436 -0.03648 -0.07344 0.01421
14 -0.39442 0.59097 -0.07263 -0.01909 -0.05735 -0.01074
15 0.02773 -0.06873 -0.18385 0.06471 -0.52342 -0.21811
16 -0.00386 -0.01704 0.05582 -0.01624 0.05161 -0.09249
17 -0.02849 0.04014 -0.00075 0.02535 -0.00695 0.00440
18 -0.00862 -0.01550 0.05878 -0.02040 0.05105 -0.10723
19 0.00702 -0.00826 -0.00607 0.01856 0.01280 -0.03449
20 0.00102 0.00230 -0.03927 -0.10515 0.00858 -0.00048
21 0.00645 0.00987 -0.01691 -0.02399 -0.02058 0.05392
22 -0.00520 0.02960 0.07747 -0.02599 -0.06954 0.13814
23 0.05034 0.01588 0.01030 0.02368 -0.00083 -0.00734
24 0.00443 0.00841 0.02063 -0.01091 -0.02425 0.03300
25 0.00704 0.00608 -0.08342 0.03349 -0.01199 0.01703
26 -0.00074 0.00031 0.04845 0.11887 -0.01120 0.00210
27 0.00241 -0.01466 -0.04908 0.02772 0.01962 -0.02605
28 -0.01710 0.00987 0.09206 -0.35273 0.01662 0.01553
29 -0.00042 -0.00412 -0.04957 -0.10582 0.01097 0.00168
30 -0.01114 -0.00358 0.28513 0.39897 -0.02894 -0.02821
31 -0.02245 0.02385 0.37058 -0.07379 -0.02851 0.04406
32 -0.00484 0.00351 0.02072 -0.24893 0.02294 -0.00471
33 0.01956 -0.02602 -0.38007 -0.14549 0.05238 -0.05177
34 0.00892 0.00700 -0.03328 0.22804 -0.03448 0.03034
35 0.00742 0.00033 -0.19444 -0.17404 0.03113 -0.00709
36 -0.03517 -0.01194 0.36501 -0.34552 0.04480 -0.06972
37 0.00098 -0.02408 -0.02396 0.00602 0.01202 -0.01580
38 -0.02557 -0.01286 0.00302 -0.00887 -0.00548 0.00039
39 0.01029 0.00543 -0.00111 0.00610 0.00217 -0.00431
40 -0.00592 -0.00104 -0.00632 0.00148 0.00507 -0.01058
41 0.00442 -0.00725 -0.01085 0.00670 0.01095 -0.01239
42 -0.00483 -0.01736 -0.01874 0.00685 0.01739 -0.02149
43 0.00459 -0.00301 -0.00026 0.00365 0.00123 -0.01077
44 0.00222 0.01445 0.00720 -0.00412 -0.00573 0.01358
45 -0.00663 0.01651 0.01103 -0.00865 -0.01012 0.02037
46 0.00758 -0.00086 -0.01505 0.00074 -0.00725 0.01049
47 0.01350 -0.02535 -0.00600 -0.00463 -0.00353 -0.00094
48 0.00165 0.02283 -0.01857 0.01012 -0.01016 0.01184
49 -0.00289 0.01739 -0.01914 0.00640 -0.01708 0.02368
50 -0.00315 -0.00551 0.01430 -0.00195 0.01204 -0.01450
51 -0.00279 -0.00515 0.00392 -0.00009 0.00396 -0.00063
52 -0.00398 -0.00964 0.01135 -0.00088 0.00831 -0.01268
53 0.00070 0.01515 -0.00903 0.00087 -0.00656 0.01393
54 0.00626 0.00703 -0.00927 -0.00280 -0.00636 0.01961
55 -0.00196 -0.02613 -0.00024 0.00260 0.00744 0.00982
56 -0.01300 -0.03216 0.00117 0.00223 0.00319 -0.00046
57 0.00451 0.03848 -0.00250 -0.00267 -0.01171 -0.01590
58 0.00388 0.03674 -0.00003 -0.00090 -0.00929 -0.01695
59 0.00163 0.00419 -0.00063 -0.00042 0.00027 0.00155
60 0.00393 0.02478 0.00041 -0.00143 -0.00811 -0.02339
61 -0.00259 -0.03788 0.00232 0.00077 0.01130 0.02866
62 0.00346 0.00756 -0.00059 -0.00046 -0.00087 -0.00096
63 -0.00268 -0.02139 0.00027 0.00007 0.00472 0.00473
43 44 45 46 47 48
Frequency 1170.78 1204.91 1333.37 1336.30 1348.57 1350.01
1 0.47079 -0.13345 0.03868 -0.01369 0.17781 0.00167
2 -0.06248 0.02664 0.00298 -0.00633 -0.00713 0.00467
3 -0.29407 0.16344 -0.02524 0.00601 -0.06507 -0.02080
4 -0.03496 0.01764 -0.01469 0.01478 0.02433 -0.01380
5 0.00666 -0.00333 -0.00036 0.00078 -0.00092 -0.00046
6 -0.01140 0.07233 0.00391 -0.01087 0.01253 -0.00856
7 -0.02877 -0.03845 0.01804 -0.00753 -0.10327 0.01398
8 0.00156 0.00254 -0.00045 0.00040 0.00503 -0.00099
9 -0.01724 0.06267 -0.03167 -0.00329 -0.06181 0.01664
10 -0.02610 -0.07382 0.00419 -0.00329 0.02492 0.00656
11 -0.00383 0.00124 -0.00140 -0.00138 -0.00203 -0.00134
12 -0.02754 0.01636 0.01437 0.01665 0.01655 0.00151
13 -0.04813 -0.08670 0.00706 -0.00090 0.02545 0.01147
14 0.04293 0.02220 0.00619 0.00754 0.00317 0.00399
15 0.54573 0.20368 -0.04181 -0.01084 0.18168 -0.07317
16 0.03244 0.01614 -0.01323 0.00144 0.08999 -0.04277
17 -0.00406 -0.00336 0.00126 0.00095 -0.00234 0.00271
18 -0.05518 -0.07560 -0.00931 -0.03029 0.02861 -0.01183
19 0.07577 0.09770 -0.00196 0.00418 -0.13055 0.02410
20 -0.00422 0.01509 0.00179 -0.00018 0.00696 0.00218
21 0.04950 -0.15431 0.00146 0.00470 -0.07978 0.01293
22 -0.03448 0.05784 0.01560 -0.02636 0.07056 0.00621
23 0.00398 -0.00558 -0.00027 0.00018 -0.00555 0.00082
24 0.05486 -0.04655 0.00721 0.01362 0.07253 0.00622
25 -0.04578 -0.04789 0.00325 -0.00279 0.04148 -0.00308
26 0.00274 -0.01463 0.00157 0.00047 -0.00105 0.00277
27 -0.03010 0.07571 -0.00494 -0.00199 0.03126 -0.01248
28 0.11644 0.00512 0.00642 -0.01867 -0.24379 0.06154
29 -0.00617 0.01939 0.00427 0.00258 0.02888 0.00466
30 0.07309 -0.00718 -0.00664 -0.01548 -0.18955 0.01055
31 0.13245 -0.08827 -0.02399 0.02494 -0.01516 -0.04442
32 0.06397 0.01499 -0.01589 -0.01413 -0.17147 -0.00122
33 -0.10853 0.12330 0.00365 -0.03325 -0.06327 0.01777
34 -0.03736 -0.07762 0.00844 -0.01331 -0.03076 0.02004
35 -0.07368 0.02628 -0.02125 0.00824 0.14127 -0.06443
36 0.16196 0.13916 0.02001 0.03336 -0.01034 0.04364
37 0.00219 -0.01550 -0.08155 0.12961 -0.02280 -0.09633
38 0.00889 0.00093 0.00688 -0.00925 0.00119 0.01026
39 -0.00738 0.00409 -0.01021 0.01529 -0.00832 -0.01009
40 -0.00361 0.00139 0.03001 -0.04867 0.00194 0.03523
41 -0.00015 -0.00053 0.02120 -0.03429 0.00207 0.02386
42 0.00182 -0.00145 0.04123 -0.06637 0.00537 0.04702
43 0.00895 -0.00178 0.03484 -0.05397 0.00643 0.04249
44 -0.00909 0.00150 -0.02714 0.04195 -0.00302 -0.03285
45 -0.00786 0.00141 -0.03342 0.05206 -0.00232 -0.04011
46 -0.00648 0.00356 0.04694 0.07116 0.00194 0.05581
47 -0.00859 0.00046 -0.00044 -0.00065 0.00031 0.00260
48 0.00463 0.01608 0.06818 0.10908 0.01238 0.08393
49 0.00052 0.00051 -0.04944 -0.07781 -0.01545 -0.05463
50 0.00004 -0.00048 0.02566 0.04045 0.00834 0.02770
51 -0.00397 -0.00195 -0.00735 -0.01206 -0.00404 -0.00846
52 -0.00253 -0.00020 0.01240 0.01967 0.00589 0.01379
53 0.00891 0.00130 -0.02585 -0.04009 -0.00802 -0.03107
54 0.01216 0.00213 -0.04695 -0.07298 -0.01281 -0.05724
55 0.00634 0.00536 -0.07580 -0.00237 0.00984 0.06218
56 -0.00051 -0.00067 0.00179 0.00006 -0.00021 -0.00146
57 0.00388 -0.00858 0.12241 -0.00109 -0.01937 -0.10053
58 -0.00116 -0.00514 -0.03557 0.00020 0.00753 0.02820
59 0.00081 0.00057 0.00322 0.00043 -0.00087 -0.00265
60 0.00291 -0.01091 -0.08763 0.00129 0.02592 0.07116
61 0.00224 0.01211 0.09453 0.00207 -0.00221 -0.07987
62 0.00056 -0.00034 -0.00332 0.00035 -0.00038 0.00282
63 -0.00232 -0.00032 -0.00721 -0.00046 -0.00221 0.00772
49 50 51 52 53 54
Frequency 1390.28 1396.31 1430.88 1455.49 1463.82 1574.04
1 0.02445 -0.17201 -0.21926 0.06738 0.05259 0.01419
2 0.00117 0.01261 0.01651 -0.00535 -0.01009 -0.00252
3 -0.00793 0.02295 0.15993 -0.01079 -0.05368 -0.06587
4 -0.01646 0.07573 0.07692 0.00995 -0.04271 -0.08454
5 0.00032 -0.00380 -0.00317 0.00010 0.00301 0.00318
6 0.01360 -0.10331 -0.01102 0.02012 -0.00455 -0.00643
7 0.00810 0.01793 -0.04148 -0.05256 0.04895 0.11841
8 -0.00044 -0.00077 0.00095 0.00260 -0.00216 -0.00574
9 -0.00504 0.00930 0.08328 -0.04427 -0.02023 0.07579
10 0.00809 -0.05641 -0.03366 0.02378 -0.00381 -0.04299
11 -0.00097 0.00244 0.00249 -0.00098 0.00114 0.00328
12 -0.01355 0.11602 -0.06759 0.02023 0.04013 -0.07938
13 0.01034 -0.05360 -0.05324 0.02235 -0.00115 -0.05224
14 0.00354 0.00007 0.00414 -0.00151 -0.00712 0.00109
15 0.00340 -0.17745 0.24266 0.02642 -0.13135 0.04990
16 -0.02153 0.07652 0.09930 0.00839 -0.03551 0.05329
17 0.00090 -0.00545 -0.00677 -0.00202 0.00224 -0.00340
18 0.02307 -0.11144 -0.02605 0.01810 -0.01196 0.01212
19 0.01652 -0.01220 -0.05304 -0.04358 0.05266 -0.07684
20 0.01052 0.00311 -0.00714 -0.00423 -0.01610 0.00362
21 -0.00420 -0.01034 0.10274 -0.04495 -0.03266 -0.04834
22 0.00019 -0.06568 -0.03238 0.02533 -0.00108 0.03281
23 -0.00108 0.00492 -0.00004 0.00064 -0.00038 -0.00095
24 -0.01316 0.12454 -0.09624 0.00676 0.03627 0.04505
25 -0.05587 -0.01739 -0.00212 -0.03860 -0.02393 0.00654
26 0.02115 0.00707 -0.01219 -0.01685 -0.03931 -0.00056
27 0.08982 0.00240 0.00405 0.00937 0.05306 0.00478
28 0.30892 0.10425 -0.02274 0.43800 -0.24945 0.04195
29 0.28154 0.03772 -0.00032 -0.03566 -0.02801 -0.00214
30 -0.47858 -0.03152 -0.04163 0.31266 -0.02580 0.02577
31 0.14874 -0.01373 0.22469 0.07293 0.52384 -0.03869
32 -0.31811 -0.02428 0.08327 0.42934 0.17478 0.03010
33 -0.30117 -0.01973 -0.10794 0.26093 -0.19682 0.05950
34 0.17602 0.04696 -0.02586 0.12838 -0.19391 0.03201
35 -0.31259 -0.11385 0.14498 -0.14653 0.45133 -0.02533
36 -0.27773 -0.02365 -0.20529 -0.48197 -0.30953 -0.07046
37 0.00500 -0.01345 -0.02453 0.00315 -0.00653 0.00692
38 -0.00217 0.01436 -0.01577 -0.00278 -0.00342 0.02128
39 -0.00142 0.00494 -0.01363 0.00002 -0.01479 0.03220
40 -0.00014 -0.00178 0.02002 -0.00212 0.00357 -0.01172
41 -0.00007 -0.00034 0.01471 -0.00069 0.00256 -0.01110
42 -0.00048 0.00219 0.02643 -0.00158 0.00663 -0.02073
43 -0.00331 0.01852 0.00178 -0.00251 0.00239 0.00691
44 0.00198 -0.01480 0.00097 0.00277 -0.00018 -0.00803
45 0.00270 -0.01603 -0.00229 0.00396 0.00083 -0.00983
46 -0.00039 -0.00406 0.01941 0.01550 0.00968 0.02500
47 0.00176 -0.01122 -0.01843 -0.00582 -0.00522 -0.01812
48 -0.00217 -0.01494 0.01200 0.00088 -0.00368 -0.00439
49 0.00133 0.00332 -0.02900 -0.01126 -0.00270 -0.01947
50 -0.00080 -0.00087 0.01621 0.00543 0.00115 0.01081
51 0.00105 -0.00225 -0.00496 -0.00159 0.00077 -0.00088
52 0.00006 -0.00464 0.00049 -0.00026 -0.00328 -0.00329
53 -0.00139 0.01318 0.00280 -0.00029 0.00279 0.00531
54 -0.00153 0.02347 0.00082 -0.00198 0.00324 0.00687
55 -0.00068 -0.00029 0.00259 -0.00630 0.00558 0.09970
56 0.00018 0.00002 -0.00028 0.00031 -0.00031 -0.00549
57 0.00178 0.00004 -0.00332 -0.00665 -0.00113 0.06168
58 0.00012 -0.00288 -0.00377 0.00397 0.00084 -0.03059
59 -0.00009 0.00061 0.00074 -0.00048 0.00035 0.00518
60 -0.00016 -0.00495 -0.00811 0.01123 0.00149 -0.05534
61 0.00018 -0.00569 0.00700 0.00736 -0.01097 -0.06277
62 -0.00008 0.00084 0.00008 -0.00066 0.00084 0.00711
63 0.00031 -0.00035 0.00010 -0.00110 0.00096 -0.00260
55 56 57 58 59 60
Frequency 1584.99 1585.60 1623.75 1625.17 3026.51 3085.46
1 -0.05515 -0.07750 0.09615 -0.00092 0.02881 -0.00915
2 0.00496 0.00146 -0.00822 -0.00010 -0.00153 0.00060
3 0.01940 0.03448 -0.02403 0.06300 0.04622 -0.01725
4 0.03453 0.07462 -0.06866 0.05892 -0.00432 0.00066
5 -0.00154 -0.00310 0.00293 -0.00230 0.00020 -0.00013
6 -0.02846 -0.05110 0.06154 0.01848 -0.00431 0.00143
7 -0.01610 -0.02842 0.02853 -0.10552 0.00118 -0.00008
8 0.00066 0.00084 0.00022 0.00553 -0.00005 -0.00001
9 0.01395 0.03960 -0.03670 -0.06785 -0.00191 0.00009
10 0.00325 0.01899 -0.02767 0.04026 0.00573 -0.00112
11 0.00015 -0.00039 0.00090 -0.00271 -0.00030 -0.00004
12 -0.03186 -0.08864 0.08498 0.05293 0.00191 0.00007
13 -0.00105 0.01134 -0.02552 0.05354 -0.05364 0.01392
14 -0.00388 -0.00261 -0.00064 0.00007 0.00257 -0.00054
15 0.01950 0.09914 -0.09429 -0.03768 -0.00501 0.00021
16 -0.00589 -0.05153 0.07515 -0.03933 -0.00188 -0.00070
17 -0.00194 0.00320 -0.00652 0.00344 -0.00015 0.00014
18 0.01278 0.05870 -0.07037 -0.00337 0.00102 0.00022
19 0.00823 0.02291 -0.03880 0.04302 0.00056 0.00080
20 -0.00077 -0.00177 -0.00031 -0.00210 0.00007 -0.00035
21 -0.01357 -0.03079 0.05862 0.03064 -0.00094 -0.00134
22 -0.01545 -0.02874 0.03062 -0.01797 -0.00009 0.00015
23 0.00282 0.00026 -0.00409 -0.00087 -0.00024 0.00014
24 0.04288 0.05531 -0.09614 -0.04330 0.00215 0.00083
25 -0.00722 -0.00393 0.00213 -0.00237 -0.02390 -0.00781
26 -0.00306 -0.00739 -0.00253 0.00002 0.02174 -0.08397
27 0.00086 0.00956 -0.00356 -0.00201 0.03964 0.00760
28 0.03538 -0.02066 0.01105 -0.02584 0.11891 -0.10417
29 -0.00417 -0.00363 0.00743 0.00178 -0.69170 0.55181
30 0.02644 -0.00301 -0.01609 -0.01741 -0.24952 0.21486
31 0.03555 0.06682 0.03749 0.01769 -0.22270 -0.27830
32 0.04748 0.03827 0.01380 -0.01782 0.22953 0.24696
33 0.00831 -0.01082 -0.02109 -0.03088 -0.30822 -0.37501
34 0.00041 -0.02668 0.00541 -0.01773 0.39577 0.46518
35 -0.00031 0.06681 0.01366 0.01780 0.20081 0.20468
36 -0.03105 -0.05875 -0.04514 0.03097 0.07119 0.08554
37 0.00310 -0.01475 -0.00517 -0.00728 0.00017 0.00022
38 -0.04309 0.08289 0.04918 0.02303 0.00020 0.00005
39 -0.07578 0.13170 0.09158 0.04289 -0.00010 -0.00027
40 0.01526 -0.02860 -0.01531 -0.00591 -0.00010 -0.00003
41 0.01748 -0.03153 -0.01938 -0.00780 -0.00017 -0.00007
42 0.03387 -0.05812 -0.03835 -0.01538 -0.00017 0.00004
43 -0.01745 0.04041 0.01917 0.01077 0.00003 -0.00003
44 0.01920 -0.04086 -0.02142 -0.01134 -0.00006 0.00020
45 0.02719 -0.05482 -0.03203 -0.01677 -0.00029 0.00001
46 -0.12181 -0.02635 -0.07692 0.02616 0.00013 0.00017
47 0.09667 0.02718 0.05394 -0.01955 0.00014 0.00007
48 0.08356 0.02234 0.04818 -0.02279 -0.00021 -0.00032
49 0.07035 0.01866 0.04091 -0.01183 0.00018 -0.00003
50 -0.04028 -0.01141 -0.02297 0.00668 -0.00018 -0.00007
51 -0.00294 0.00043 -0.00446 0.00151 0.00001 0.00004
52 0.03093 0.00863 0.01914 -0.00749 0.00022 0.00003
53 -0.04272 -0.01434 -0.02222 0.00917 -0.00006 0.00020
54 -0.06584 -0.02252 -0.03352 0.01457 -0.00016 0.00004
55 0.05864 -0.03549 -0.00305 0.14049 -0.00007 0.00003
56 -0.00301 0.00220 0.00039 -0.00776 -0.00001 0.00001
57 0.04277 -0.01024 -0.01243 0.08595 0.00010 -0.00005
58 -0.01774 0.00500 0.00485 -0.04052 0.00001 -0.00001
59 0.00223 -0.00264 -0.00207 0.00675 -0.00015 0.00000
60 -0.02929 0.00639 0.00907 -0.05727 -0.00006 0.00001
61 -0.02738 0.02330 -0.00235 -0.07019 0.00005 -0.00001
62 0.00271 -0.00292 -0.00117 0.00887 -0.00009 -0.00000
63 -0.00300 0.00102 0.00077 -0.01054 -0.00003 0.00001
61 62 63
Frequency 3113.17 3188.40 3190.35
1 0.01887 0.44811 -0.09022
2 -0.00046 -0.01420 0.00291
3 0.03476 0.81725 -0.16497
4 -0.00162 -0.03936 0.00722
5 0.00008 0.00147 -0.00032
6 -0.00343 -0.07132 0.01447
7 0.00053 0.00247 -0.00228
8 -0.00003 -0.00027 0.00015
9 0.00031 -0.00019 -0.00243
10 -0.00304 0.01636 0.08122
11 0.00018 -0.00084 -0.00475
12 0.00004 0.00099 0.00307
13 0.03039 -0.18523 -0.93089
14 -0.00200 0.01065 0.05461
15 0.00116 -0.00585 -0.03537
16 0.00001 -0.00010 -0.00156
17 0.00049 -0.00001 0.00016
18 0.00024 0.00057 0.00217
19 0.00083 -0.00006 -0.00049
20 -0.00007 0.00007 0.00006
21 0.00038 0.00054 0.00013
22 0.00006 -0.00135 0.00013
23 -0.00054 0.00016 -0.00004
24 -0.00026 0.00236 -0.00066
25 0.07529 -0.00119 0.00392
26 -0.00293 -0.00272 -0.00159
27 0.04685 -0.00400 0.00029
28 0.02250 -0.00866 -0.00786
29 -0.00863 0.06045 0.03730
30 0.01056 0.02422 0.01177
31 -0.33189 0.01612 -0.01033
32 0.33652 -0.02250 0.00042
33 -0.46871 0.03143 -0.00949
34 -0.59627 0.00612 -0.03787
35 -0.29057 -0.00380 -0.01732
36 -0.10933 0.00403 -0.00547
37 -0.00010 -0.00022 0.00017
38 -0.00029 -0.00018 0.00003
39 -0.00009 -0.00078 0.00017
40 0.00002 -0.00023 -0.00003
41 0.00017 0.00019 -0.00004
42 0.00007 0.00050 -0.00015
43 0.00000 0.00004 -0.00009
44 -0.00011 0.00004 0.00001
45 0.00029 0.00017 0.00001
46 -0.00013 0.00004 0.00082
47 0.00036 -0.00005 -0.00015
48 0.00002 -0.00019 -0.00004
49 0.00006 0.00001 -0.00037
50 -0.00017 0.00003 0.00020
51 -0.00001 0.00013 0.00041
52 0.00027 -0.00003 -0.00016
53 0.00009 0.00002 0.00004
54 -0.00014 0.00011 0.00001
55 -0.00007 -0.00029 0.00105
56 0.00001 0.00006 -0.00003
57 -0.00001 -0.00077 0.00023
58 0.00008 0.00054 -0.00025
59 0.00001 -0.00025 0.00054
60 0.00004 0.00010 0.00001
61 0.00007 -0.00003 -0.00036
62 -0.00001 -0.00029 0.00058
63 0.00005 0.00005 -0.00050
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -138.944 || -0.436 -0.001 -0.129
2 -50.551 || -0.227 0.184 0.301
3 -33.953 || 0.161 -0.012 0.106
4 -24.706 || 0.105 -0.049 -0.079
5 22.885 || 0.040 -0.028 -0.065
6 33.783 || -0.134 -0.025 -0.153
7 48.852 || 0.003 0.040 -0.055
8 58.130 || -0.214 0.025 -0.096
9 83.573 || 0.066 -0.273 -0.069
10 85.616 || -0.079 0.080 -0.080
11 110.472 || 0.193 0.294 -0.061
12 155.882 || -0.229 -0.178 -0.204
13 171.302 || -0.235 0.105 0.183
14 177.860 || 0.078 0.025 0.166
15 188.265 || -0.116 -0.072 0.286
16 286.178 || 0.085 0.096 0.150
17 309.904 || -0.067 0.057 0.113
18 323.985 || 0.121 -0.040 -0.047
19 338.805 || 0.288 -0.138 -0.422
20 355.462 || 0.105 -0.045 0.008
21 376.619 || -0.529 0.087 -0.163
22 451.254 || 0.208 0.016 -0.320
23 461.746 || -0.380 0.069 -0.139
24 518.143 || 0.090 -0.175 -0.074
25 526.598 || 0.093 -0.109 -0.052
26 637.593 || 0.193 -0.127 0.028
27 641.152 || -0.170 -0.181 0.060
28 685.923 || 0.271 0.224 -0.385
29 709.073 || -0.830 0.166 -0.579
30 715.477 || -0.453 -0.703 -0.128
31 750.305 || 0.259 -0.230 -0.255
32 750.570 || 0.199 -0.063 -0.005
33 781.318 || 0.414 0.043 -0.721
34 802.804 || -0.063 -0.009 0.121
35 880.867 || 1.034 -0.107 0.482
36 910.291 || -0.701 -0.295 1.152
37 916.240 || 0.070 0.172 -0.153
38 919.298 || 0.171 0.336 -0.299
39 1016.443 || -0.034 -0.046 -0.177
40 1020.300 || -0.126 0.247 0.307
41 1062.578 || 0.596 -0.194 -0.957
42 1144.979 || 0.354 -0.166 -0.656
43 1170.775 || 0.761 -0.077 0.376
44 1204.906 || -0.157 0.243 0.299
45 1333.367 || -1.460 0.097 2.394
46 1336.304 || 2.326 -0.131 1.389
47 1348.570 || -0.490 -0.009 -0.594
48 1350.010 || 0.378 0.119 -0.352
49 1390.283 || 0.099 0.057 -0.379
50 1396.306 || -0.075 0.065 0.020
51 1430.878 || 0.033 -0.451 -0.444
52 1455.493 || 1.364 -0.297 0.074
53 1463.815 || 0.635 -0.851 -2.137
54 1574.036 || 1.029 0.011 0.771
55 1584.989 || -0.384 0.444 0.192
56 1585.600 || -0.305 0.896 0.610
57 1623.749 || -0.882 0.994 1.274
58 1625.169 || 1.372 -0.062 0.873
59 3026.510 || 1.167 -1.018 -1.982
60 3085.462 || -0.367 0.269 0.678
61 3113.172 || 0.071 -0.095 -0.052
62 3188.404 || -0.008 0.169 0.708
63 3190.348 || -0.918 0.200 -0.023
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -138.944 || 0.008962 0.207 8.736 2.417
2 -50.551 || 0.007638 0.176 7.446 2.060
3 -33.953 || 0.001617 0.037 1.577 0.436
4 -24.706 || 0.000853 0.020 0.832 0.230
5 22.885 || 0.000287 0.007 0.280 0.077
6 33.783 || 0.001823 0.042 1.777 0.492
7 48.852 || 0.000202 0.005 0.197 0.055
8 58.130 || 0.002411 0.056 2.350 0.650
9 83.573 || 0.003616 0.083 3.525 0.975
10 85.616 || 0.000825 0.019 0.804 0.222
11 110.472 || 0.005536 0.128 5.397 1.493
12 155.882 || 0.005457 0.126 5.320 1.472
13 171.302 || 0.004318 0.100 4.209 1.164
14 177.860 || 0.001478 0.034 1.441 0.399
15 188.265 || 0.004361 0.101 4.251 1.176
16 286.178 || 0.001684 0.039 1.641 0.454
17 309.904 || 0.000893 0.021 0.871 0.241
18 323.985 || 0.000799 0.018 0.779 0.215
19 338.805 || 0.012127 0.280 11.822 3.270
20 355.462 || 0.000570 0.013 0.555 0.154
21 376.619 || 0.013608 0.314 13.266 3.670
22 451.254 || 0.006331 0.146 6.172 1.707
23 461.746 || 0.007321 0.169 7.136 1.974
24 518.143 || 0.001912 0.044 1.864 0.516
25 526.598 || 0.001013 0.023 0.987 0.273
26 637.593 || 0.002340 0.054 2.281 0.631
27 641.152 || 0.002839 0.065 2.768 0.766
28 685.923 || 0.011803 0.272 11.507 3.183
29 709.073 || 0.045564 1.051 44.419 12.287
30 715.477 || 0.031007 0.715 30.228 8.362
31 750.305 || 0.008018 0.185 7.817 2.162
32 750.570 || 0.001891 0.044 1.844 0.510
33 781.318 || 0.030060 0.694 29.304 8.106
34 802.804 || 0.000808 0.019 0.788 0.218
35 880.867 || 0.056941 1.314 55.509 15.355
36 910.291 || 0.082587 1.905 80.510 22.271
37 916.240 || 0.002508 0.058 2.445 0.676
38 919.298 || 0.010020 0.231 9.768 2.702
39 1016.443 || 0.001493 0.034 1.456 0.403
40 1020.300 || 0.007421 0.171 7.234 2.001
41 1062.578 || 0.056779 1.310 55.351 15.311
42 1144.979 || 0.025265 0.583 24.630 6.813
43 1170.775 || 0.031490 0.726 30.698 8.492
44 1204.906 || 0.007517 0.173 7.328 2.027
45 1333.367 || 0.341298 7.874 332.714 92.036
46 1336.304 || 0.318781 7.355 310.764 85.964
47 1348.570 || 0.025690 0.593 25.043 6.928
48 1350.010 || 0.012180 0.281 11.874 3.285
49 1390.283 || 0.006773 0.156 6.603 1.827
50 1396.306 || 0.000448 0.010 0.437 0.121
51 1430.878 || 0.017419 0.402 16.981 4.697
52 1455.493 || 0.084653 1.953 82.524 22.828
53 1463.815 || 0.246873 5.696 240.664 66.573
54 1574.036 || 0.071656 1.653 69.854 19.323
55 1584.989 || 0.016555 0.382 16.138 4.464
56 1585.600 || 0.054901 1.267 53.521 14.805
57 1623.749 || 0.146942 3.390 143.246 39.625
58 1625.169 || 0.114848 2.650 111.960 30.971
59 3026.510 || 0.274346 6.329 267.446 73.981
60 3085.462 || 0.028871 0.666 28.145 7.786
61 3113.172 || 0.000729 0.017 0.711 0.197
62 3188.404 || 0.023003 0.531 22.424 6.203
63 3190.348 || 0.038272 0.883 37.309 10.321
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:5.2253D-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 1.19523D+02
2 -3.79844D+00 2.50751D+01
3 1.29029D+02 -2.93203D+00 2.83718D+02
4 -3.33511D+01 1.04151D+00 -3.49940D+01 5.76478D+01
5 1.39158D+00 -1.04569D+01 1.19020D+00 -1.85491D+00 1.04617D+01
6 -3.50874D+01 1.06643D+00 -7.81615D+01 2.47941D+00 -1.28807D-01 5.88280D+01
7 -2.61297D+00 3.49946D-01 -3.47686D-01 -2.79537D+01 9.33930D-01 -3.98661D+00 5.69396D+01
8 1.92293D-01 1.43658D+00 -2.14448D-02 9.25104D-01 -4.69441D+00 2.76078D-01 -1.98346D+00 1.03185D+01
9 -7.17224D+00 4.47309D-01 1.28077D+00 -7.45744D-02 3.77978D-02 -9.20785D+00 8.55796D+00 -7.91239D-01 4.84775D+01
10 -1.58759D+00 1.33095D-01 2.53116D-01 -1.92908D+00 1.30450D-01 -2.44311D+00 -1.45345D+01 5.28372D-01 -1.06860D+01 6.05153D+01
11 3.06764D-01 1.38219D+00 1.96119D-01 7.68385D-02 5.56976D-01 6.60254D-02 6.57619D-01 -4.71018D+00 8.09129D-01 -2.74316D+00
12 3.27372D-01 1.39723D-01 3.02362D-01 -5.14019D+00 2.98153D-01 1.89265D+00 -6.77027D+00 6.55326D-01 -2.25443D+01 1.02700D+00
13 -6.09445D-01 9.16735D-01 4.15179D-01 4.37195D-01 3.45319D-01 -6.70366D-01 -2.29344D+00 4.76263D-01 -5.01156D-01 -9.70218D+01
14 7.35739D-01 2.09841D-01 3.42378D-01 4.98081D-02 1.35447D+00 6.93571D-02 2.95946D-01 1.46335D+00 -2.42833D-01 4.91755D+00
15 -1.31494D+00 4.35541D-01 3.23031D-01 -5.31409D-01 1.42983D-01 -1.48273D+00 -7.20627D+00 5.58424D-01 1.20779D+00 -3.20223D+00
16 -2.00592D-01 5.02526D-02 5.73047D-02 -3.21960D+00 1.41102D-01 1.58172D+00 3.83638D+00 -6.31771D-02 1.90537D+00 -1.51591D+01
17 9.13781D-02 -1.89476D-01 1.85153D-02 3.45501D-01 -2.10406D-01 -1.49890D-01 -3.48818D-01 2.58477D-01 -1.62481D-01 7.28315D-01
18 1.56664D-01 1.08949D-01 9.51732D-02 1.95435D+00 -1.27684D-03 -1.10427D+00 -1.44419D+00 6.55364D-03 -4.76592D+00 1.07421D+01
19 -6.22896D-01 -3.71654D-02 9.77180D-01 4.30969D+00 -1.50909D-01 -9.61699D-01 -3.23183D+00 1.44521D-01 -2.17874D+00 -2.09228D+00
20 1.71110D-01 1.58741D+00 -4.81350D-02 -2.10978D-01 3.14669D-01 2.44997D-02 1.32587D-01 -1.81363D-01 1.81224D-01 1.04024D-01
21 8.41182D-01 -1.35023D-01 -5.58102D-01 1.68981D+00 -1.83679D-02 -4.04336D+00 -2.19434D+00 9.89532D-02 -1.00505D+00 2.22093D+00
22 3.14655D+00 5.94662D-01 -2.87609D+00 -1.27081D+01 1.21737D-01 9.48477D+00 -2.78853D+00 2.51314D-01 1.88502D+00 -1.19565D-01
23 -9.33063D-02 1.28467D+00 7.02303D-02 2.19827D-02 -4.55939D+00 -5.04393D-01 3.42018D-01 2.32112D-01 3.55234D-02 -3.03594D-02
24 3.66659D+00 -1.68899D-01 -4.87655D+00 5.42079D+00 -2.91200D-01 -2.33048D+01 5.24422D+00 -4.51921D-01 1.95714D+00 1.79575D-02
25 3.37191D-02 5.03774D-02 -3.10226D-01 -2.09157D-01 -1.38807D-02 -4.35507D-01 2.50974D-02 -1.12759D-02 1.57149D-01 -3.13307D-01
26 1.71741D-02 -1.71683D-02 1.76557D-01 -4.40746D-02 4.84583D-01 1.06360D-01 2.90926D-02 -2.56052D-02 -1.16770D-01 8.67682D-03
27 1.13149D-02 -5.12420D-03 -3.28483D-01 -3.35444D-01 4.27604D-02 -3.61617D-04 2.25349D-01 -1.08937D-02 -1.44278D-01 -3.83795D-01
28 1.41501D-01 -6.21766D-02 4.60789D-01 -2.41761D-01 -1.24946D-01 2.41908D-01 -2.10733D-01 1.81552D-02 -1.78134D-02 -9.33555D-02
29 1.81325D-01 -7.13040D-02 1.28943D+00 8.91539D-01 -2.38424D-01 -2.96632D-01 -8.17771D-01 -6.60944D-02 1.04213D+00 -1.79320D-02
30 7.75914D-01 -2.35155D-01 1.09814D+00 1.54418D-01 2.83227D-01 -4.35871D-01 -1.41616D-01 -4.31781D-02 2.40645D-01 -2.36731D-02
31 -4.04783D-01 -1.61852D-01 -2.07481D-01 4.03996D-01 2.14900D-01 8.82370D-02 -2.10583D-02 4.12241D-03 3.58001D-03 -3.58407D-01
32 -6.41689D-01 -5.19800D-02 -9.38771D-01 -4.06831D-01 9.27712D-02 -1.68133D-02 -7.45508D-02 6.53007D-02 -5.88727D-01 -2.37050D-01
33 6.62788D-01 -1.47917D-01 1.20389D+00 5.08623D-01 -1.89444D-01 -1.71154D-01 -7.75896D-01 5.71251D-02 4.99222D-01 -1.00726D-01
34 7.26744D-01 1.06625D-02 -7.72744D-02 -1.08417D+00 4.26999D-02 1.10515D-01 1.59532D-01 -1.83922D-03 -8.65568D-01 2.37914D-01
35 -1.16541D+00 4.60411D-02 -1.78541D+00 -1.64658D-01 1.48256D-01 4.01442D-01 2.57492D-01 5.55846D-02 -2.41262D-01 2.23201D-01
36 2.02371D-01 -1.00149D-01 3.88044D-01 -6.98541D-02 -2.41661D-01 6.11900D-02 -1.00220D-01 -9.77897D-04 1.69258D-02 4.05690D-01
37 4.79232D-01 -3.74155D-01 -7.75520D-01 -2.93771D+00 3.77105D-01 1.38102D+00 5.33584D-01 5.97412D-02 1.79247D-01 1.08934D-01
38 5.68498D-01 -9.77226D-01 -3.39325D-01 -1.50920D-01 -5.72897D-03 5.11192D-02 8.32961D-02 6.34534D-01 1.35627D-02 2.51903D-03
39 1.04172D+00 5.77288D-02 -6.24981D-01 2.13314D+00 -1.09643D-01 1.11334D+00 2.96433D-01 6.91967D-02 -3.96216D-01 3.81908D-02
40 -8.74973D-01 -1.67389D-01 -1.09916D-01 -3.29558D-01 -1.54075D-01 -1.47517D-01 -5.63912D-03 5.40979D-02 -6.37575D-02 -3.09429D-02
41 -7.14529D-02 1.33526D-02 2.07681D-01 2.02250D-01 2.15284D-02 -1.94793D-01 -3.30368D-02 -5.84489D-02 -5.71171D-02 -6.94856D-03
42 -4.86917D-01 -3.30921D-02 6.49854D-01 4.20733D-01 -3.17652D-02 -5.15749D-01 -1.29762D-01 -3.10501D-02 8.39287D-02 1.78015D-02
43 1.26034D-01 3.61882D-01 -1.00313D-01 -3.14718D-01 9.78499D-02 -3.44811D-01 -1.65369D-01 -7.15301D-02 6.36628D-02 1.71186D-04
44 -3.83721D-01 -1.18008D-01 1.11746D-01 1.83189D-01 1.07256D-01 1.52137D-01 -6.97757D-02 -6.53351D-02 -1.10085D-01 1.41719D-03
45 -2.74533D-01 -4.38485D-01 1.78662D-01 -1.14852D-01 1.10424D-02 6.85500D-02 3.85239D-02 2.38972D-02 8.46538D-02 1.62352D-02
46 1.96170D-01 -3.81011D-01 -7.13706D-02 -1.68977D-01 -1.01592D-01 1.30349D-01 1.02881D-01 -1.14275D-01 7.75384D-01 1.53827D+00
47 -2.73497D-01 1.58623D-01 -4.37897D-02 3.02465D-02 -1.78707D-02 -7.82126D-02 1.05138D-02 6.72954D-01 -6.75891D-02 -6.67545D-02
48 -3.35873D-01 2.97116D-01 -2.69213D-01 -4.22290D-02 6.51223D-02 3.62086D-02 5.19534D-01 -3.07849D-03 1.09325D-01 -9.07053D-01
49 -8.35967D-02 2.13097D-01 5.61992D-02 2.05701D-02 7.14915D-02 -1.93069D-02 1.08024D-02 4.65187D-02 -1.50525D-01 -3.31206D-01
50 1.15102D-01 -1.20579D-01 3.30969D-02 -2.22635D-02 -3.22301D-02 2.76608D-02 7.03062D-02 -9.21421D-02 6.96733D-02 1.11880D-01
51 -3.57662D-02 8.36748D-02 -2.31004D-02 -1.39324D-01 4.72833D-03 2.85414D-02 -5.71060D-02 -2.00195D-02 1.01158D-01 -1.34254D-01
52 -1.05313D-01 1.10079D-01 -2.17009D-03 3.75690D-02 1.51412D-02 -7.45232D-03 6.41735D-02 -9.09065D-03 -1.10004D-01 -1.93826D-01
53 5.09548D-02 -1.00413D-01 -1.74788D-02 -3.50973D-02 -1.22885D-02 3.96527D-02 7.30466D-02 -7.38095D-02 4.05072D-02 -1.65952D-01
54 1.86611D-01 -8.43400D-02 9.67710D-02 1.04094D-01 -3.97507D-02 -4.33422D-02 -2.64378D-02 1.18093D-01 -1.20483D-01 -4.24754D-01
55 -1.33431D-01 -1.91319D+00 3.44707D-02 -1.44136D+00 -4.10690D-01 2.32776D+00 -7.40453D+00 -4.92247D-01 3.68044D-01 1.41857D+00
56 2.64985D-01 -1.09400D+00 2.12257D-01 1.48575D-01 -9.87485D-02 -1.32610D-01 1.97121D-01 -5.51452D+00 6.41395D-02 -1.37707D-01
57 -1.23960D+00 -1.08992D+00 -1.64506D-01 1.96230D+00 -3.81513D-01 3.65248D-03 3.52603D-01 -3.56740D-01 -7.74169D+00 8.79828D-01
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42 7.75732D-02 1.43517D-02 4.72351D-02 5.57181D-02 -1.99559D-01 1.56856D-01 -9.41953D+00 -1.03517D+01 -2.39740D+01 1.09296D+01
43 -2.09263D-02 3.12278D-02 -9.99330D-02 -2.86336D-01 5.48455D-01 -6.79360D-01 -1.60127D+01 8.16337D+00 1.01739D+01 2.76422D+00
44 2.56163D-01 1.19715D-01 4.34904D-02 3.79811D-01 -1.97096D-01 4.35082D-01 7.77874D+00 -1.22488D+01 -1.05274D+01 5.52866D-01
45 -5.32796D-01 -1.04857D-02 3.16344D-03 -3.89476D-01 -3.15842D-01 5.36161D-02 9.02035D+00 -1.04853D+01 -1.89237D+01 1.31904D+00
46 -1.06742D+00 -2.21915D-01 3.96545D-01 1.80884D-01 1.86405D-01 4.91312D-02 3.41479D-02 -1.97539D-02 -1.52392D-01 7.21669D-02
47 2.44452D-01 6.33087D-01 -2.22123D-01 -2.31657D-01 -4.65983D-02 -3.00070D-01 -1.21794D-01 2.77645D-01 3.02256D-01 -5.41529D-02
48 1.40448D+00 8.28694D-01 2.54630D-02 -2.72386D-01 1.48364D-03 -5.64203D-01 -3.42633D-01 9.02392D-02 1.78882D-01 1.23086D-01
49 1.27751D-01 1.61379D-02 -1.32571D-01 1.29386D-01 -1.11241D-01 -7.34951D-02 3.86409D-02 2.10005D-01 3.49105D-01 -1.31944D-01
50 5.24022D-02 -2.14127D-01 2.07579D-01 4.78368D-02 1.55738D-02 1.60513D-01 1.66042D-02 -1.71903D-01 -2.15082D-01 6.07840D-02
51 -1.10909D-01 -1.81280D-01 -1.52618D-02 -1.06223D-02 9.70357D-03 1.19846D-01 1.40903D-01 1.68622D-02 4.81998D-02 -7.89140D-02
52 -4.85793D-01 5.78876D-02 -3.65248D-01 -2.53376D-01 1.86530D-02 -4.94348D-01 -3.71672D-02 1.05232D-01 2.06984D-01 -2.85471D-02
53 -4.39284D-01 -8.52600D-02 -8.73128D-02 -9.19896D-02 1.96176D-01 -4.30450D-02 4.92301D-02 -1.72443D-01 -2.76800D-01 3.46187D-02
54 -6.38415D-01 -6.28270D-01 2.53915D-01 2.22392D-03 -3.57238D-02 3.25356D-01 1.87926D-01 -1.81491D-01 -2.78674D-01 1.26552D-02
55 -1.06956D-01 1.08168D+00 3.55342D-01 -1.39338D-01 1.12123D+00 2.35874D-01 -1.30346D-01 1.78205D-03 1.62326D-01 5.55605D-02
56 -4.60513D-02 -2.95523D-02 -1.41792D-02 3.81346D-02 -2.49860D-02 -2.20660D-02 3.77971D-03 1.71259D-01 8.08146D-02 2.30170D-02
57 -2.13923D-01 6.42759D-01 1.94831D-01 -7.99404D-02 6.33177D-01 2.42795D-01 4.09958D-01 -2.07984D-02 1.94338D-01 -1.87044D-01
58 2.92029D-02 -3.26717D-01 -3.62326D-02 6.30821D-02 -3.90559D-01 -8.89260D-02 4.94299D-02 -1.33335D-01 -2.35200D-01 1.43021D-02
59 8.41062D-02 3.12616D-02 1.24122D-02 -9.85121D-02 2.49457D-02 9.41785D-02 -9.61267D-03 -1.69242D-01 -2.34652D-01 -5.67871D-02
60 7.08945D-02 -2.68095D-01 -5.28597D-02 -2.07794D-02 -3.39164D-01 -1.62497D-01 -1.54275D-01 -1.79993D-01 -3.46979D-01 1.30898D-01
61 -3.40965D-02 -1.82307D-01 -4.22986D-02 1.10053D-01 -2.67749D-01 -6.09619D-02 1.21245D-01 -2.53252D-01 -2.98297D-01 2.91823D-02
62 2.45007D-02 3.89948D-02 2.82512D-02 -4.10543D-02 2.62902D-02 3.05741D-02 6.32333D-03 -2.93663D-02 3.08199D-02 -4.05555D-02
63 4.23577D-02 -2.27488D-02 -1.15165D-02 4.43870D-03 -6.25960D-02 -6.31305D-02 -1.39985D-01 3.36764D-02 -3.35143D-02 4.60278D-02
41 42 43 44 45 46 47 48 49 50
----- ----- ----- ----- -----
41 9.35461D+00
42 1.40248D+01 2.71805D+01
43 -2.60047D-01 -3.24432D-01 1.51519D+01
44 -8.83901D-01 -3.50922D+00 -9.38266D+00 1.20668D+01
45 -3.70903D+00 -4.02230D+00 -1.09392D+01 1.41641D+01 2.19890D+01
46 -3.57422D-02 -1.09143D-02 7.72072D-02 3.30356D-02 1.84906D-02 4.78080D+01
47 -7.96882D-02 -1.09905D-01 1.95551D-02 -8.78404D-02 -9.41135D-02 -1.87641D+01 2.97886D+01
48 2.54854D-02 3.52828D-02 9.92219D-02 -4.32763D-02 -7.52347D-02 -4.23011D+00 1.22721D+01 4.45358D+01
49 -6.43900D-02 -1.47920D-01 3.31659D-02 -1.08081D-01 -1.11362D-01 -2.79201D+01 1.28590D+01 -8.32910D-01 3.07286D+01
50 6.03839D-02 9.04755D-02 -2.87948D-02 6.73233D-02 6.87111D-02 1.23354D+01 -1.16691D+01 -4.21526D-01 -1.65275D+01 1.15032D+01
51 -6.82197D-03 -5.73321D-02 -1.74544D-02 -1.57390D-02 -5.20227D-03 -1.48508D+00 -1.51085D-01 -7.80959D+00 2.07368D-01 1.58934D+00
52 -3.41062D-02 -5.31948D-02 1.18449D-02 -3.62121D-02 -7.16970D-02 -9.76743D+00 5.27412D+00 5.74859D+00 -1.88633D+00 3.37783D+00
53 5.20699D-02 9.44620D-02 -4.99400D-02 8.26675D-02 9.63164D-02 5.49817D+00 -1.20183D+01 -1.15316D+01 2.86348D+00 -1.17473D+00
54 5.76131D-02 7.58996D-02 -8.00452D-02 8.04034D-02 1.19955D-01 6.95444D+00 -1.19737D+01 -2.52940D+01 2.18214D+00 -1.65809D+00
55 -1.22066D-01 1.65605D-02 1.16640D-01 9.39579D-02 -1.76099D-01 4.13879D-01 -1.62681D-01 1.47022D-01 -3.05343D-01 -7.44331D-02
56 -1.35098D-02 -2.67974D-02 9.88166D-03 -5.98449D-02 -6.40411D-02 -1.75813D-01 2.40674D-01 1.10025D-01 8.78906D-02 -6.08220D-02
57 -1.34051D-01 -1.44361D-01 -1.34390D-01 1.27156D-01 -3.45373D-02 -2.20728D-01 4.92408D-02 -1.98038D-01 1.33756D-01 -1.87015D-01
58 8.33568D-02 8.51008D-02 -7.46352D-02 1.60966D-02 1.14685D-01 -2.53483D-01 1.72117D-01 5.97491D-02 1.45441D-01 -6.10621D-03
59 4.96877D-02 1.32394D-01 -1.09712D-01 9.79661D-02 1.75879D-01 2.68357D-01 -2.55615D-01 -2.12396D-01 -1.48505D-01 1.02874D-01
60 1.14076D-01 1.70828D-01 -2.79641D-02 1.91205D-02 1.32013D-01 -1.72080D-01 2.77445D-01 2.83692D-01 1.45105D-01 -3.17893D-02
61 9.48091D-02 1.47209D-01 -1.46802D-01 7.72779D-02 1.43313D-01 -4.43651D-01 2.93535D-01 1.06571D-01 2.57463D-01 -7.49678D-02
62 -1.71649D-02 -2.50926D-02 -2.19709D-03 1.69657D-02 2.13353D-02 2.25165D-01 -1.75017D-01 -1.15641D-01 -1.38285D-01 8.69019D-02
63 1.18408D-03 8.56230D-03 6.62772D-02 -3.08049D-02 -1.35255D-02 -1.95628D-02 5.25115D-02 1.37312D-01 -6.06067D-03 6.13604D-03
51 52 53 54 55 56 57 58 59 60
----- ----- ----- ----- -----
51 7.05087D+00
52 3.81495D+00 1.06663D+01
53 -2.43649D+00 -8.02181D+00 1.19441D+01
54 8.45662D-01 -8.61980D+00 1.47507D+01 2.66093D+01
55 6.59425D-02 -5.90752D-03 9.34472D-02 -2.05869D-01 5.95284D+01
56 2.53268D-02 4.65395D-02 -7.11873D-02 -4.18629D-03 -2.87881D+00 1.48511D+01
57 1.50086D-01 6.78619D-02 6.15140D-02 2.61825D-02 1.09272D+01 -1.34356D+00 4.86893D+01
58 -3.33922D-02 3.17204D-02 -8.15029D-02 -1.90075D-02 -1.39863D+01 7.83723D-01 -1.07168D+01 1.63005D+01
59 -6.02914D-02 -4.00892D-02 8.34918D-02 3.06509D-02 1.62075D+00 -4.66394D+00 1.40179D+00 -1.06524D+00 1.65885D+00
60 -9.13003D-02 1.66668D-02 -1.33365D-01 -1.70602D-01 -1.15213D+01 1.02664D+00 -2.88240D+01 1.44260D+01 -1.16664D+00 3.16030D+01
61 -1.83512D-02 8.91022D-02 -1.01538D-01 -6.97067D-02 -3.47769D+01 1.47452D+00 -1.23135D+00 -3.90321D+00 2.69933D-01 -3.12860D+00
62 -2.12208D-03 -5.13730D-02 6.20171D-02 6.30499D-02 2.68548D+00 -4.69691D+00 9.40594D-01 -2.13905D-01 1.48731D+00 -4.20168D-01
63 -5.79089D-02 8.32381D-04 -3.04193D-02 -5.07654D-02 -3.35560D-01 1.04402D-01 -8.05314D+00 -5.08252D+00 1.77403D-01 9.60812D-02
61 62 63
----- ----- ----- ----- -----
61 4.00372D+01
62 -2.15193D+00 1.70397D+00
63 2.56627D+00 -2.93525D-01 7.83648D+00
center of mass
--------------
x = -0.03294124 y = -0.00093306 z = 0.05314809
moments of inertia (a.u.)
------------------
3461.491283712666 206.485407045816 86.354498477827
206.485407045816 6622.994322003137 -79.130663035598
86.354498477827 -79.130663035598 3358.404468610569
Rotational Constants
--------------------
A= 0.018241 cm-1 ( 0.026243 K)
B= 0.017178 cm-1 ( 0.024715 K)
C= 0.009069 cm-1 ( 0.013048 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 82.476 kcal/mol ( 0.131433 au)
Thermal correction to Energy = 90.688 kcal/mol ( 0.144521 au)
Thermal correction to Enthalpy = 91.281 kcal/mol ( 0.145465 au)
Total Entropy = 115.765 cal/mol-K
- Translational = 42.143 cal/mol-K (mol. weight = 227.0178)
- Rotational = 32.692 cal/mol-K (symmetry # = 1)
- Vibrational = 40.930 cal/mol-K
Cv (constant volume heat capacity) = 48.189 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 42.230 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -58.40 -0.00 -0.00 0.00 0.00 0.00
1 0.02665 0.03090 0.01198 0.00017 0.01310 -0.00645
2 -0.05547 0.03352 -0.02136 0.08147 -0.05645 0.00208
3 0.00978 -0.05823 -0.00138 0.00371 -0.02875 -0.02773
4 0.01479 0.01812 0.01905 0.00038 0.00497 0.00512
5 -0.04672 0.02521 0.00111 0.06892 -0.03586 -0.00682
6 0.01377 -0.05141 -0.00490 0.00342 -0.02405 -0.03414
7 0.01116 0.01654 0.01964 0.00094 0.00593 0.00602
8 -0.04235 0.00483 0.00632 0.08186 0.00205 -0.00257
9 0.01013 -0.03321 -0.01389 0.00230 -0.01136 -0.05145
10 0.01532 -0.00015 0.02871 0.00152 -0.00352 0.02082
11 -0.05458 -0.00590 0.03489 0.06606 0.02853 -0.01383
12 0.01257 -0.02442 -0.01775 0.00133 -0.00505 -0.06010
13 0.01670 -0.00162 0.02917 0.00221 -0.00203 0.02150
14 -0.07300 -0.02185 0.03877 0.07636 0.05815 -0.01040
15 0.02336 -0.01019 -0.02426 0.00000 0.00505 -0.07392
16 0.00929 -0.01505 0.03723 0.00125 -0.01488 0.03481
17 -0.02341 0.00429 0.05851 0.03662 0.01620 -0.02965
18 0.01237 -0.03428 -0.01299 0.00204 -0.01197 -0.05065
19 0.00932 -0.01460 0.03730 0.00067 -0.01673 0.03497
20 0.01140 0.02500 0.05518 0.02174 -0.02181 -0.03500
21 0.00979 -0.05282 -0.00388 0.00322 -0.02492 -0.03298
22 0.01323 0.00285 0.02777 0.00013 -0.00656 0.01942
23 -0.02583 0.03477 0.02540 0.03943 -0.04690 -0.02278
24 0.00825 -0.06073 -0.00040 0.00408 -0.03058 -0.02521
25 0.00064 -0.03223 0.04684 0.00134 -0.02649 0.05054
26 0.10240 0.03570 0.08095 -0.01003 -0.03452 -0.05213
27 0.00577 -0.06328 0.00322 0.00220 -0.03156 -0.02409
28 0.03301 -0.02237 0.04678 -0.00890 -0.05733 0.05155
29 0.13188 0.03815 0.08882 -0.01903 -0.03692 -0.05707
30 -0.05576 -0.06499 -0.01770 0.02110 -0.04015 -0.01046
31 -0.02795 -0.05044 0.05411 0.00690 -0.01870 0.06184
32 0.12796 0.02714 0.09960 -0.01901 -0.01444 -0.05894
33 0.04303 -0.05650 0.01114 -0.00796 -0.02300 -0.03676
34 -0.01470 -0.03693 0.04696 0.00606 -0.01241 0.05023
35 0.12974 0.05015 0.07462 -0.01689 -0.06206 -0.05376
36 0.02139 -0.07646 0.02066 -0.00642 -0.03704 -0.01757
37 0.01699 0.00629 0.02639 -0.00090 -0.00795 0.01727
38 -0.02657 0.05649 0.01796 0.02729 -0.08778 -0.02632
39 -0.01462 -0.08003 0.00823 0.00605 -0.04436 -0.00635
40 0.03239 0.01146 0.02060 0.00448 0.01544 0.00721
41 -0.06819 0.06450 -0.00527 0.04076 -0.10802 -0.01693
42 0.00004 -0.08696 0.02371 -0.00393 -0.04509 -0.00641
43 0.00632 0.00440 0.03089 -0.00732 -0.03289 0.02534
44 0.01521 0.06493 0.03505 0.00507 -0.09860 -0.03814
45 -0.05461 -0.08769 -0.00129 0.01802 -0.05422 0.00827
46 -0.00151 -0.03174 0.04649 0.00148 -0.02564 0.04996
47 -0.00894 -0.00826 0.08828 0.02132 0.04627 -0.04092
48 0.02120 -0.02385 -0.01852 0.00172 -0.00482 -0.06037
49 -0.02090 -0.04047 0.04806 0.00773 -0.00871 0.05184
50 -0.04847 -0.02392 0.09076 0.03260 0.07501 -0.03686
51 0.04817 -0.01024 -0.01282 -0.00985 0.00889 -0.08017
52 0.01364 -0.03515 0.05180 -0.00484 -0.05129 0.05933
53 0.03353 -0.00241 0.10819 -0.00114 0.04081 -0.05332
54 -0.00230 -0.02925 -0.02912 0.01351 -0.01310 -0.04791
55 -0.03301 0.03281 0.01044 0.00105 0.01764 -0.00907
56 0.02306 -0.00567 -0.01911 0.11317 0.01448 0.01431
57 -0.01639 -0.02300 -0.01919 0.00188 -0.00432 -0.06104
58 -0.04409 0.04727 0.00257 0.00057 0.02593 -0.02191
59 0.13957 0.00447 -0.04409 0.12634 -0.01005 0.02389
60 0.00099 -0.03139 -0.01535 0.00267 -0.01027 -0.05288
61 -0.02948 0.03067 0.01134 0.00161 0.01823 -0.00765
62 -0.01787 -0.02378 -0.01341 0.12373 0.04843 0.01752
63 -0.04086 -0.00688 -0.02702 0.00077 0.00698 -0.07646
7 8 9 10 11 12
P.Frequency 0.00 45.56 49.71 84.48 88.19 157.32
1 0.07747 -0.00256 -0.00025 -0.00392 0.00669 -0.02394
2 0.00262 -0.03511 -0.00860 0.06469 -0.04560 -0.02385
3 0.00808 -0.00057 -0.00285 -0.01623 -0.00236 -0.01611
4 0.06829 -0.00250 -0.00166 -0.00159 0.00411 -0.02721
5 -0.00308 -0.01818 -0.00480 0.05622 -0.06395 -0.03809
6 0.01299 -0.00091 -0.00199 -0.01609 -0.00184 -0.01432
7 0.06774 -0.00184 -0.00107 0.00130 0.00376 -0.02636
8 -0.00300 -0.00250 -0.00167 0.05591 -0.06259 -0.03789
9 0.02598 -0.00044 -0.00101 -0.01280 -0.00194 -0.00439
10 0.05608 -0.00110 -0.00221 -0.00041 0.00696 -0.03517
11 -0.01025 -0.00029 0.00101 0.04887 -0.06099 -0.04543
12 0.03214 -0.00047 -0.00047 -0.01330 -0.00138 -0.00376
13 0.05575 -0.00015 -0.00167 -0.00152 0.00941 -0.03558
14 -0.01012 0.00291 0.00599 0.04934 -0.03860 -0.04028
15 0.04216 -0.00344 0.00110 -0.01823 0.00117 -0.00266
16 0.04480 -0.00145 -0.00055 -0.00066 0.00339 -0.02739
17 -0.01769 -0.00281 -0.00583 0.02372 -0.06028 -0.03114
18 0.02512 -0.00069 0.00157 -0.01531 -0.00256 -0.00340
19 0.04448 -0.00026 -0.00126 0.00152 0.00418 -0.02582
20 -0.01834 0.01653 -0.00221 -0.00508 -0.07321 -0.01154
21 0.01189 -0.00007 -0.00056 -0.01606 -0.00526 -0.00580
22 0.05676 -0.00045 0.00194 0.00017 0.00523 -0.02516
23 -0.01068 -0.00072 0.00131 0.02366 -0.05971 -0.02973
24 0.00636 -0.00027 -0.00059 -0.01232 -0.00277 -0.01032
25 0.03224 0.00222 -0.02045 0.00388 0.00140 -0.03770
26 -0.02643 0.06011 -0.00099 -0.08150 -0.09263 0.04499
27 0.00392 0.00194 -0.01289 -0.01582 -0.00647 -0.01070
28 0.02823 0.02912 0.03868 -0.03901 0.00259 -0.20056
29 -0.02884 0.07379 -0.00415 -0.10541 -0.10181 0.07048
30 0.00837 -0.02058 0.02370 0.02504 0.01634 -0.15648
31 0.02493 -0.00881 -0.06325 0.02647 -0.00426 0.02225
32 -0.03104 0.06408 -0.06224 -0.09294 -0.11557 0.22528
33 0.00582 0.01262 -0.02546 -0.03846 -0.01778 0.07037
34 0.03395 -0.00996 -0.04668 0.02393 0.00267 0.03066
35 -0.02575 0.08056 0.06366 -0.12062 -0.09147 -0.11663
36 -0.00834 0.01601 -0.04178 -0.02991 -0.01859 0.03054
37 0.05816 -0.00036 0.00346 -0.00226 0.01223 -0.02696
38 -0.01024 -0.00247 0.01014 -0.00573 0.02564 -0.00482
39 -0.00719 -0.00018 0.00279 0.02422 0.00686 0.01078
40 0.06789 -0.00560 -0.01450 -0.02848 -0.03064 -0.05660
41 -0.00429 -0.04789 -0.09079 -0.09570 0.05925 0.00010
42 -0.01528 0.02791 0.06691 0.08580 0.01007 0.02282
43 0.04971 0.00623 0.02731 0.02262 0.06451 0.00038
44 -0.01571 0.04127 0.11850 0.05283 0.07348 0.00849
45 -0.00919 -0.02743 -0.06089 -0.00167 0.00805 0.01993
46 0.03275 -0.00204 0.00227 -0.01626 -0.01207 0.02192
47 -0.02514 -0.02997 -0.00972 0.00374 0.02184 -0.00289
48 0.03267 -0.00188 0.00117 -0.01092 0.00646 -0.03262
49 0.03319 -0.03614 0.05838 -0.06451 0.00122 0.03107
50 -0.02464 -0.09049 0.08844 -0.07797 0.04247 0.01330
51 0.03915 0.00220 -0.03537 0.02219 0.05962 -0.07472
52 0.02328 0.03267 -0.05182 0.01319 -0.03778 0.06636
53 -0.03121 0.00290 -0.11056 0.07087 0.07777 0.01804
54 0.03227 -0.00798 0.04237 -0.03980 -0.04244 -0.02624
55 0.07984 -0.00167 -0.00040 0.02341 -0.00710 0.02308
56 0.00499 0.01767 0.00067 0.00986 0.00543 0.01004
57 0.03334 0.00009 -0.00062 0.00019 -0.00949 0.02871
58 0.08997 0.00209 0.00010 0.03291 -0.01189 0.08948
59 0.01127 -0.11163 0.00504 0.02823 0.01397 0.05706
60 0.02743 -0.00178 -0.00080 -0.00943 -0.00374 -0.00449
61 0.07889 0.00787 -0.00058 0.01646 -0.00219 0.02023
62 0.00476 0.16791 -0.00137 -0.06360 0.06664 0.00539
63 0.04482 0.00924 -0.00033 0.01229 -0.01690 0.10089
13 14 15 16 17 18
P.Frequency 175.63 181.21 190.04 287.11 309.62 321.66
1 -0.01694 -0.02018 0.00054 0.00268 -0.01084 -0.09460
2 0.12369 -0.17853 0.05528 0.09225 0.00138 -0.07424
3 0.00636 0.00676 0.02862 0.00422 0.02752 0.03951
4 -0.01547 -0.01595 -0.00413 0.00243 0.00606 -0.04986
5 0.06792 -0.11359 0.03693 0.05652 -0.00133 -0.03654
6 0.00456 0.00568 0.03042 0.00431 0.01639 0.01571
7 -0.01870 -0.01127 -0.00972 0.00584 -0.00592 -0.05365
8 -0.00644 -0.00144 0.02238 0.12497 -0.00540 0.00773
9 -0.00483 0.00514 0.03410 0.00506 0.01058 -0.02989
10 -0.01574 -0.00459 -0.01019 0.00115 -0.01975 -0.00136
11 -0.08711 0.10611 0.00186 0.05948 -0.00254 0.04715
12 -0.00898 0.00290 0.02838 0.00364 0.00441 -0.05162
13 -0.01709 0.00035 -0.01145 0.00317 -0.02232 0.00168
14 -0.13210 0.18257 -0.00052 0.09818 -0.00286 0.07660
15 -0.01487 -0.00122 0.02339 0.00128 0.02547 -0.10581
16 -0.00739 -0.00627 -0.00746 -0.00672 -0.03381 0.04945
17 -0.06559 0.06080 -0.01893 -0.08502 0.00478 0.00742
18 -0.01108 0.00058 0.02948 0.00144 -0.01220 -0.02444
19 -0.00621 -0.00727 -0.01178 -0.00849 -0.01769 0.04527
20 -0.00788 -0.01081 -0.03376 -0.10825 0.00760 -0.00233
21 0.00521 0.00672 0.02567 0.00839 0.02613 0.02207
22 -0.01492 -0.01679 -0.00860 -0.00304 0.02719 0.00148
23 0.04169 -0.08025 0.00313 -0.08475 0.00203 -0.00454
24 0.01225 0.00538 0.02329 0.00483 0.02144 0.04827
25 0.04711 0.04631 -0.03375 -0.00724 -0.02273 0.03895
26 0.00691 -0.00991 -0.07926 0.07191 0.00309 -0.00671
27 0.03618 0.03816 0.01147 0.01323 0.02687 0.01765
28 0.39610 0.29749 -0.14333 0.07251 -0.01755 -0.09148
29 -0.00613 -0.02299 -0.08703 0.14100 0.00139 0.00089
30 0.23829 0.19348 -0.01960 -0.12751 0.03142 -0.06484
31 -0.05974 -0.00803 -0.00460 -0.04911 -0.02443 0.07112
32 -0.29663 -0.22117 -0.01163 0.13594 -0.00318 0.10899
33 -0.09545 -0.06615 0.03811 0.08552 0.02379 0.07242
34 -0.10227 -0.05643 0.01108 -0.04324 -0.02506 0.09332
35 0.33110 0.20944 -0.17251 0.12569 0.00997 -0.12555
36 0.02342 0.04522 -0.00613 0.07862 0.02090 0.01702
37 -0.02091 -0.01429 -0.00356 0.00125 0.08334 0.00478
38 0.00723 -0.01717 0.00947 -0.03527 -0.00381 0.01163
39 0.00067 -0.01890 -0.04242 -0.00760 0.01529 0.02779
40 0.01550 -0.03340 0.04912 -0.03526 0.11051 0.07882
41 -0.02469 0.03035 -0.00987 0.01464 -0.00488 0.01069
42 -0.00230 -0.03552 -0.05813 -0.01481 0.00217 -0.00915
43 -0.06147 0.01604 -0.04222 0.04715 0.08700 -0.05582
44 -0.01347 0.02966 0.05000 0.00381 -0.00784 0.02781
45 -0.01477 -0.03273 -0.10034 -0.00289 0.02136 -0.02866
46 0.00571 0.00213 0.04244 0.00356 -0.05059 0.02679
47 -0.00977 0.01787 -0.00030 -0.03602 0.00431 -0.01371
48 -0.02171 -0.00719 0.00380 -0.00628 -0.06517 -0.01420
49 0.02336 -0.02525 0.04063 0.02986 -0.05184 0.02662
50 0.02188 -0.02908 -0.00283 0.01029 0.00356 -0.01570
51 -0.00114 -0.04378 -0.03385 0.02818 -0.10119 0.07188
52 0.00043 0.03811 0.09984 -0.02125 -0.05166 -0.05824
53 0.03556 -0.00279 0.04211 0.00671 0.00188 -0.02385
54 -0.05359 0.02236 0.00194 -0.04567 -0.06386 -0.04560
55 0.00526 -0.00010 -0.02746 0.00187 -0.01987 -0.03811
56 0.00474 0.00332 0.00094 0.03956 -0.00174 0.00040
57 0.01228 0.01494 0.03304 0.00714 0.03235 -0.01456
58 0.03773 0.01607 -0.05603 -0.01159 -0.02846 0.03839
59 0.00716 0.02678 -0.01934 -0.03501 0.00082 -0.00149
60 -0.00500 0.00641 0.04626 0.01037 0.03796 -0.06043
61 0.00405 -0.00240 -0.02778 -0.00180 -0.02051 -0.04550
62 0.00827 -0.01968 -0.00452 -0.03619 0.00095 -0.00429
63 0.04953 0.03337 0.00778 -0.00262 0.04054 0.07712
19 20 21 22 23 24
P.Frequency 339.34 355.50 367.67 450.47 460.03 519.23
1 0.04674 -0.06171 -0.01059 0.02448 -0.00251 0.00399
2 -0.00813 0.09212 -0.12597 0.09840 0.16838 -0.22655
3 -0.06072 -0.03791 -0.01248 -0.03738 0.05934 -0.00479
4 0.00055 -0.04036 -0.00509 -0.00240 0.00653 -0.00190
5 0.00496 0.05534 -0.05608 0.01727 0.06505 -0.08718
6 -0.03758 -0.05038 -0.01579 -0.02534 0.05237 -0.00027
7 -0.00930 -0.05713 -0.00799 -0.00251 0.01009 0.00910
8 -0.00129 0.01479 0.00201 -0.04023 -0.00026 0.15413
9 0.02788 -0.03505 -0.00368 0.00146 0.00574 0.00980
10 0.03901 -0.06331 -0.00647 0.02053 0.04843 0.01158
11 -0.00717 -0.03358 0.06086 0.02254 -0.06467 -0.08490
12 -0.00907 -0.01679 0.00353 -0.00518 -0.02133 0.00528
13 0.03756 -0.06527 -0.00041 0.02604 0.04396 0.00355
14 -0.02440 -0.08973 0.12172 0.11639 -0.16610 -0.21715
15 -0.05005 -0.04518 -0.00788 -0.03057 -0.04241 0.00355
16 0.04544 -0.01679 0.00676 0.00917 0.06231 0.00134
17 0.01562 0.01871 -0.03085 -0.02799 0.10264 -0.04527
18 -0.02650 0.01854 0.01351 -0.00924 -0.01217 0.00180
19 0.04342 -0.01325 -0.00391 0.02535 0.05080 0.01946
20 0.03184 -0.00327 0.00383 -0.13814 -0.00807 0.06679
21 -0.07414 -0.01149 -0.00844 -0.05519 0.02723 -0.02598
22 0.00171 0.00746 0.01778 0.00252 0.01007 -0.00320
23 0.01856 -0.01506 0.03625 -0.01658 -0.10650 -0.03624
24 -0.05848 -0.02817 -0.00520 -0.01864 0.05436 -0.00167
25 0.06241 -0.00536 -0.14063 0.04786 -0.06470 0.02512
26 0.00523 -0.00697 0.00451 0.01143 0.00225 -0.00485
27 -0.08220 -0.00727 -0.09626 -0.07087 -0.04747 -0.04211
28 0.05082 0.04908 0.00155 0.12846 -0.02981 -0.02915
29 -0.00507 -0.00899 -0.00432 0.07873 0.00355 -0.04452
30 -0.05820 0.02539 -0.00455 -0.20399 -0.03406 0.03719
31 0.07598 -0.00804 -0.31404 0.01032 -0.19885 0.04343
32 -0.00175 -0.04811 -0.18428 0.07413 -0.07015 -0.04276
33 -0.09680 -0.03262 -0.10049 -0.00218 0.00061 -0.07998
34 0.06837 -0.02781 -0.20917 0.01059 -0.08201 0.05121
35 -0.00633 0.03885 0.20526 0.06562 0.08931 -0.04761
36 -0.08016 0.00514 -0.23910 0.00180 -0.17564 -0.07952
37 -0.00552 0.05106 0.02162 0.00078 -0.01749 -0.00372
38 -0.00540 -0.02636 0.02091 0.03688 -0.05676 -0.00693
39 -0.02872 -0.02255 0.02575 0.04718 0.03463 0.03679
40 -0.04855 0.02231 0.03900 0.06948 -0.02513 0.03215
41 -0.00692 -0.00588 0.00650 0.00520 0.03005 0.01562
42 -0.00741 -0.02178 0.02889 0.03297 -0.00531 0.00981
43 0.02963 0.10569 -0.00949 -0.07104 -0.01316 -0.03049
44 -0.01650 -0.01386 -0.02216 0.01429 0.01341 0.01596
45 0.00258 0.00555 0.03972 0.01567 -0.01437 0.00296
46 0.01902 0.00737 0.03642 -0.04215 0.02431 -0.03722
47 -0.00557 0.02308 -0.02487 0.03283 0.05879 -0.00939
48 -0.01033 0.05831 0.00756 0.02444 -0.02607 0.02069
49 0.01967 -0.00444 0.04710 -0.05871 -0.02274 -0.02472
50 -0.00596 0.00644 -0.01172 0.01438 -0.02624 0.02060
51 0.02648 0.03543 0.02902 -0.04734 -0.02408 -0.03129
52 -0.01704 0.05260 0.03268 0.02070 -0.01743 0.01248
53 -0.01349 0.00433 0.01776 0.01164 -0.01128 0.01686
54 -0.02290 0.09235 -0.02447 0.07180 0.00120 0.02985
55 -0.04406 -0.04660 -0.00854 -0.00478 -0.00552 -0.00101
56 -0.00101 0.00032 -0.00136 -0.01566 -0.00120 0.08295
57 0.07911 -0.02616 0.00033 0.00569 -0.00200 -0.00359
58 -0.06756 0.01782 -0.00494 -0.00408 0.00730 0.00390
59 0.00335 -0.01078 0.00139 0.00414 -0.00420 -0.03201
60 0.09398 -0.06860 -0.00214 0.00644 -0.00882 -0.01122
61 -0.04447 -0.05557 -0.00943 -0.00397 -0.00568 -0.00733
62 0.00204 0.00087 -0.00329 0.00454 0.00313 -0.03077
63 0.08912 0.05201 0.00674 0.00723 0.01370 0.00036
25 26 27 28 29 30
P.Frequency 521.65 637.70 641.29 685.51 708.70 716.32
1 -0.13084 -0.16757 0.02980 -0.03826 0.01180 -0.02817
2 0.06803 -0.05625 0.13045 -0.14409 0.05329 -0.24669
3 -0.03773 0.09610 -0.00299 0.04492 0.08034 0.03062
4 -0.08174 -0.06531 -0.01480 -0.04803 -0.01725 0.00483
5 -0.00253 0.00849 0.05823 -0.02971 -0.00417 0.00295
6 -0.06647 0.04104 0.02036 0.05002 0.09456 0.01421
7 -0.06445 -0.05359 -0.01810 -0.04894 -0.00226 0.01712
8 -0.00176 -0.02008 -0.04702 0.03769 -0.02484 0.09497
9 -0.03964 -0.01671 0.05461 0.07333 0.01416 -0.03088
10 -0.09350 0.00548 -0.00690 -0.03848 0.07375 0.01319
11 -0.02284 0.01503 0.05423 -0.03109 -0.00537 0.00420
12 -0.04377 -0.05692 0.06074 0.06083 -0.04293 -0.03769
13 -0.09121 0.01982 -0.00740 -0.04340 0.07840 0.00078
14 -0.03624 0.17077 0.07479 -0.13594 0.07447 -0.22178
15 -0.10756 -0.18327 0.07390 0.03843 -0.02986 -0.00445
16 -0.01032 0.05816 -0.01953 0.00648 -0.02312 -0.01650
17 0.03911 -0.10927 -0.02418 0.07672 -0.01645 0.02070
18 -0.00672 0.00229 0.03879 0.05602 -0.09657 -0.04804
19 -0.00505 0.08368 0.00075 0.00630 -0.05019 -0.01408
20 0.01348 0.02748 0.09525 -0.08122 0.00774 -0.03073
21 -0.00788 0.04182 -0.03818 -0.00833 -0.03284 -0.00353
22 -0.01521 0.01853 -0.04084 -0.03957 -0.11146 -0.00571
23 -0.05872 0.07282 -0.06854 0.08346 0.00810 0.04169
24 -0.00953 0.06380 0.00330 0.02315 0.02403 0.01132
25 0.00430 0.01379 0.04280 0.04212 -0.01364 -0.00641
26 0.01292 0.00560 0.00834 -0.01514 0.00454 -0.00715
27 -0.00277 -0.01461 -0.07137 -0.06559 -0.01528 0.00471
28 0.00715 -0.06810 0.00042 0.12013 -0.01075 0.02997
29 0.00280 -0.00564 -0.03472 0.05052 -0.00377 0.02254
30 0.02288 -0.02575 0.02806 -0.19254 0.00811 -0.05597
31 0.02696 -0.09950 0.09226 0.00760 0.01187 -0.02057
32 0.00383 -0.02700 -0.02695 0.05544 -0.00699 0.02109
33 -0.02287 0.04217 -0.12849 0.00680 -0.04236 0.03211
34 0.00984 0.03336 0.06662 -0.00234 -0.01609 -0.02555
35 -0.00343 0.01151 -0.04149 0.06076 -0.00072 0.02523
36 0.01389 -0.16089 -0.07439 -0.01255 0.00470 0.03042
37 0.00584 0.00370 -0.01759 -0.00749 -0.04467 -0.00966
38 -0.01555 -0.03741 -0.07385 0.01208 0.01067 -0.05472
39 0.03794 -0.02054 0.05540 -0.02798 -0.01471 0.03414
40 0.05294 -0.04865 0.03044 -0.00031 0.04510 0.00312
41 0.00834 0.00214 0.01792 -0.02002 -0.03898 0.01589
42 -0.00012 -0.02513 -0.01812 -0.02319 -0.04829 -0.00943
43 -0.00863 0.03826 0.00928 0.03727 0.04703 0.00654
44 0.01874 -0.01355 0.03169 -0.00383 0.02366 0.01574
45 0.00163 -0.02744 0.00259 0.01489 0.05894 -0.00678
46 0.03006 -0.03462 -0.03570 0.03253 -0.01130 -0.03694
47 0.01122 0.00023 -0.08352 0.01570 0.02232 -0.03300
48 -0.00647 0.03018 0.02668 -0.00481 -0.03998 -0.00612
49 0.01623 -0.03781 0.02422 0.01886 -0.02030 -0.00828
50 -0.01100 0.01021 0.01695 -0.02423 0.02252 0.02909
51 0.04185 -0.04380 -0.01485 -0.01643 0.05737 0.02541
52 0.00019 -0.00710 -0.00000 -0.03499 0.05701 0.03867
53 -0.01338 0.02590 0.02325 0.00086 -0.03349 -0.00525
54 -0.00267 0.03951 -0.02688 -0.02638 0.01497 0.00318
55 0.06520 0.02008 -0.01069 -0.01133 0.00638 0.00218
56 0.01529 -0.00076 -0.04871 -0.00373 0.04522 -0.16930
57 0.03992 0.01331 -0.00050 0.02147 0.00773 -0.00880
58 -0.01930 0.00941 0.03476 0.06304 0.01087 -0.01499
59 0.00461 0.00358 0.01182 -0.00014 -0.01323 0.05106
60 0.09978 0.02667 -0.02588 -0.00875 0.00695 0.02041
61 0.08083 0.02757 -0.01165 -0.00851 0.00713 0.02225
62 -0.00385 -0.00100 0.01509 0.00289 -0.01343 0.04866
63 -0.06206 -0.02085 -0.03293 -0.06511 -0.00897 0.01577
31 32 33 34 35 36
P.Frequency 750.54 751.11 781.17 802.89 880.61 907.92
1 0.05287 -0.03785 -0.07564 -0.00134 -0.04037 -0.00231
2 -0.12600 0.00057 0.02429 0.00272 0.01074 -0.29526
3 -0.04037 0.04513 0.16222 -0.00444 0.08274 0.06368
4 0.02548 0.01127 0.03360 -0.00436 -0.01257 0.06777
5 0.00673 -0.01233 0.00303 0.00592 -0.00094 0.04925
6 -0.02298 0.01755 0.09901 -0.00331 0.06504 0.02806
7 0.02043 0.01362 0.02291 -0.02416 -0.01006 0.04080
8 -0.02033 -0.06545 0.00392 -0.00431 0.00179 -0.05332
9 0.00419 -0.03261 -0.03778 0.03913 -0.00519 -0.07626
10 -0.01737 -0.01364 -0.10448 0.00510 0.05106 -0.05130
11 -0.00772 -0.00662 0.01146 0.00464 -0.00422 0.07425
12 0.02957 -0.01453 0.01449 0.00297 -0.04009 -0.05171
13 -0.01206 -0.01914 -0.11167 0.00455 0.05376 -0.08287
14 0.13030 -0.05883 0.01680 0.00510 0.00120 -0.40096
15 0.09075 0.02368 0.13922 -0.00131 -0.07179 0.02830
16 -0.02628 -0.01517 -0.05551 -0.02170 -0.02489 -0.02744
17 -0.06142 0.10690 -0.02946 -0.00639 0.00352 -0.02829
18 0.00624 -0.01444 0.01384 -0.03401 -0.06135 -0.03698
19 -0.02809 0.00056 -0.00509 -0.00190 -0.07677 -0.00599
20 -0.00447 -0.04296 0.02225 0.00768 -0.00032 0.00555
21 -0.01575 0.00698 0.01138 0.00406 -0.04829 0.01089
22 0.00902 0.02237 0.01198 0.03998 -0.06670 0.03760
23 0.09396 0.07004 -0.03381 -0.01044 0.00541 -0.02374
24 -0.01596 0.02014 0.05420 0.00381 0.00466 0.00851
25 -0.00069 0.01076 0.06218 -0.00030 -0.02241 0.00950
26 -0.00387 -0.01569 -0.00081 -0.00280 0.00431 -0.00536
27 -0.00657 -0.01629 -0.09946 0.00037 -0.01390 -0.01299
28 0.02879 0.07244 0.05090 -0.00482 0.04338 0.02111
29 0.00465 0.03724 -0.00300 -0.00607 -0.00248 0.00771
30 -0.01308 -0.12165 -0.08925 0.00686 0.03627 -0.04089
31 0.05477 -0.02247 0.06926 0.00960 0.13605 -0.00043
32 0.01709 0.04276 0.00406 -0.00162 0.02266 0.00645
33 -0.03171 0.04569 -0.09947 -0.00581 -0.11418 0.00024
34 -0.01274 -0.02423 0.06400 0.00150 -0.03536 0.00489
35 -0.00458 0.04882 -0.00170 -0.00245 -0.03186 0.00732
36 0.06846 0.01480 -0.11202 -0.01104 0.16136 -0.01133
37 -0.01533 0.00935 0.03379 0.07740 0.08386 -0.03556
38 -0.13980 -0.06285 0.04158 0.00356 -0.00605 0.00478
39 0.08502 0.03245 -0.03004 0.00205 0.01051 -0.00138
40 0.00280 -0.01585 -0.02164 -0.03079 -0.00868 0.00427
41 0.04331 0.02554 0.00152 0.04067 0.04232 -0.01482
42 -0.01460 0.00244 0.02679 0.06471 0.06623 -0.02182
43 0.00260 0.00185 -0.00561 -0.02019 -0.00015 -0.00548
44 0.03609 0.00468 -0.02770 -0.04222 -0.04098 0.01777
45 -0.02575 -0.02817 -0.01959 -0.06924 -0.06907 0.02909
46 0.05903 -0.06933 0.01379 -0.03645 0.04453 0.01985
47 0.10341 -0.11311 0.04035 0.00817 -0.00366 0.00506
48 -0.04207 0.02003 -0.03975 -0.06796 0.07069 0.03263
49 -0.01242 0.01146 -0.01303 -0.04101 0.05197 0.01706
50 -0.02914 0.04184 0.00088 0.04147 -0.04313 -0.01721
51 0.01392 0.01487 0.03033 0.05827 -0.03858 -0.01672
52 -0.01203 0.03596 0.01704 0.06765 -0.05743 -0.02433
53 -0.03175 0.01620 -0.02769 -0.04630 0.04379 0.02013
54 0.00669 -0.01829 -0.00527 -0.01496 0.03128 0.02128
55 0.00051 0.01931 0.03007 -0.04071 0.00308 -0.03606
56 0.03202 0.10493 -0.01259 0.00661 -0.00164 0.03464
57 -0.00719 -0.02124 -0.04957 0.06662 0.00102 0.05742
58 -0.00912 -0.03434 -0.05587 0.08352 0.00194 0.05501
59 -0.00891 -0.02669 0.00595 -0.00607 0.00072 -0.01087
60 -0.00879 -0.00213 -0.01372 0.01852 0.00800 0.03984
61 -0.00444 0.01616 0.03714 -0.05449 0.00912 -0.05067
62 -0.00929 -0.02926 0.00135 0.00082 0.00001 -0.00518
63 0.00852 0.02837 0.04415 -0.06671 -0.00142 -0.03393
37 38 39 40 41 42
P.Frequency 917.07 920.63 1012.43 1023.64 1063.34 1144.73
1 -0.07337 0.08477 -0.15544 0.04351 0.49510 0.19070
2 -0.65138 0.37176 0.02475 -0.05040 -0.08553 -0.01342
3 0.03306 0.03528 0.11162 -0.00860 -0.16941 -0.11207
4 0.00974 0.07106 0.00557 0.00727 0.07801 0.00667
5 0.10962 -0.06575 -0.00499 0.00467 0.00587 0.00034
6 0.00054 0.03339 0.02152 0.01371 0.05578 -0.01532
7 0.00322 0.04281 -0.01201 0.00186 -0.02446 -0.07637
8 -0.00915 0.05385 -0.00160 -0.00244 -0.00707 0.00113
9 -0.00027 -0.05828 -0.00335 0.00692 0.03900 0.12305
10 -0.00428 -0.06539 0.00534 -0.02540 -0.08481 0.01131
11 -0.08675 -0.07515 0.01005 0.00216 0.01414 0.00074
12 0.00100 -0.04515 -0.00316 0.00478 -0.04450 -0.01295
13 0.03225 -0.03701 0.00602 -0.03134 -0.07448 0.01566
14 0.50996 0.47345 -0.07568 -0.01906 -0.05908 -0.01246
15 -0.03795 -0.06232 -0.17171 0.09284 -0.52300 -0.22548
16 0.00053 -0.01964 0.05442 -0.01988 0.05183 -0.09307
17 0.03690 0.03110 0.00025 0.02469 -0.00562 0.00462
18 0.00555 -0.01906 0.05796 -0.02467 0.05115 -0.10608
19 -0.00948 -0.00771 -0.00623 0.01798 0.01442 -0.03550
20 -0.00065 0.00299 -0.04136 -0.10476 0.00192 -0.00020
21 -0.00527 0.01104 -0.01620 -0.02172 -0.02345 0.05554
22 0.00660 0.03384 0.07947 -0.02184 -0.07007 0.13704
23 -0.04586 0.02222 0.00960 0.02317 0.00078 -0.00705
24 -0.00313 0.00899 0.02083 -0.01051 -0.02448 0.03414
25 -0.00420 0.00740 -0.08454 0.03525 -0.01170 0.01750
26 0.00087 0.00008 0.05082 0.11701 -0.00459 0.00270
27 -0.00296 -0.01631 -0.05101 0.02601 0.02042 -0.02649
28 0.01451 0.00964 0.08910 -0.35911 -0.00585 0.01733
29 0.00002 -0.00338 -0.05049 -0.10997 -0.00071 0.00238
30 0.00811 -0.00687 0.29014 0.40119 0.00659 -0.03071
31 0.02387 0.02332 0.36493 -0.07573 -0.02326 0.04533
32 0.00379 0.00312 0.01994 -0.24977 0.01040 -0.00263
33 -0.02060 -0.02644 -0.37937 -0.14350 0.03657 -0.05172
34 -0.00642 0.00831 -0.03141 0.22929 -0.02289 0.02982
35 -0.00525 -0.00089 -0.19503 -0.17269 0.01815 -0.00563
36 0.02946 -0.01364 0.35627 -0.35507 0.03198 -0.06886
37 -0.00264 -0.02571 -0.02498 0.00538 0.01164 -0.01584
38 0.02238 -0.01749 0.00417 -0.00932 -0.00553 0.00088
39 -0.00873 0.00641 0.00031 0.00460 0.00314 -0.00385
40 0.00523 -0.00109 -0.00682 0.00183 0.00491 -0.01071
41 -0.00452 -0.00719 -0.01218 0.00597 0.01090 -0.01238
42 0.00351 -0.01949 -0.02070 0.00547 0.01711 -0.02150
43 -0.00481 -0.00327 0.00025 0.00319 0.00211 -0.01023
44 -0.00087 0.01658 0.00700 -0.00335 -0.00653 0.01330
45 0.00752 0.01767 0.01083 -0.00755 -0.01106 0.01988
46 -0.00765 0.00333 -0.01409 0.00203 -0.00738 0.01083
47 -0.01795 -0.02197 -0.00650 -0.00450 -0.00389 -0.00083
48 0.00236 0.02433 -0.01925 0.01099 -0.00987 0.01177
49 0.00629 0.01627 -0.01975 0.00731 -0.01692 0.02352
50 0.00203 -0.00659 0.01483 -0.00297 0.01205 -0.01430
51 0.00178 -0.00611 0.00417 -0.00055 0.00390 -0.00054
52 0.00228 -0.01190 0.01112 -0.00169 0.00856 -0.01265
53 0.00198 0.01622 -0.00861 0.00121 -0.00701 0.01400
54 -0.00526 0.01028 -0.00908 -0.00217 -0.00707 0.01937
55 -0.00114 -0.02849 -0.00009 0.00325 0.00698 0.00967
56 0.00535 -0.03141 0.00059 0.00195 0.00349 -0.00055
57 0.00007 0.04843 -0.00110 0.00138 -0.01287 -0.01580
58 0.00096 0.04195 0.00028 -0.00035 -0.00896 -0.01695
59 -0.00011 0.00412 0.00077 -0.00078 0.00013 0.00129
60 0.00049 0.02235 -0.00073 -0.00412 -0.00706 -0.02322
61 -0.00095 -0.04982 0.00048 -0.00386 0.01234 0.02844
62 -0.00180 0.00870 0.00006 -0.00014 -0.00105 -0.00120
63 0.00013 -0.02528 0.00004 -0.00101 0.00477 0.00478
43 44 45 46 47 48
P.Frequency 1171.07 1203.10 1333.23 1336.27 1348.56 1349.95
1 0.47351 -0.13220 0.03758 -0.01445 0.17678 0.00181
2 -0.05556 0.02512 -0.00112 -0.00846 0.00023 0.00656
3 -0.29486 0.16409 -0.02486 0.00556 -0.06268 -0.02083
4 -0.03475 0.01849 -0.01505 0.01493 0.02344 -0.01410
5 0.00643 -0.00333 -0.00035 0.00076 -0.00094 -0.00043
6 -0.01134 0.07224 0.00414 -0.01149 0.01421 -0.00816
7 -0.02954 -0.04051 0.01831 -0.00637 -0.10445 0.01368
8 0.00188 0.00261 -0.00079 0.00013 0.00541 -0.00077
9 -0.01786 0.06491 -0.03188 -0.00226 -0.06233 0.01587
10 -0.02590 -0.07387 0.00395 -0.00379 0.02580 0.00637
11 -0.00413 0.00115 -0.00141 -0.00133 -0.00196 -0.00136
12 -0.02765 0.01520 0.01515 0.01689 0.01431 0.00270
13 -0.04706 -0.08757 0.00679 -0.00182 0.02682 0.01161
14 0.04898 0.02246 0.00206 0.00399 0.00594 0.00706
15 0.54662 0.20673 -0.04190 -0.01144 0.17953 -0.07078
16 0.03289 0.01639 -0.01372 0.00090 0.08904 -0.04232
17 -0.00360 -0.00371 0.00118 0.00083 -0.00228 0.00283
18 -0.05450 -0.07698 -0.00963 -0.03119 0.03068 -0.01171
19 0.07466 0.09687 -0.00108 0.00589 -0.13126 0.02405
20 -0.00427 0.01400 0.00230 -0.00014 0.00657 0.00234
21 0.04935 -0.15307 0.00039 0.00567 -0.07977 0.01074
22 -0.03409 0.05984 0.01547 -0.02753 0.07158 0.00665
23 0.00400 -0.00612 -0.00040 0.00020 -0.00525 0.00083
24 0.05528 -0.04716 0.00759 0.01355 0.06992 0.00742
25 -0.04538 -0.04720 0.00191 -0.00328 0.04209 -0.00448
26 0.00286 -0.01555 0.00204 0.00059 -0.00124 0.00288
27 -0.03036 0.07408 -0.00296 -0.00223 0.03038 -0.00954
28 0.11320 0.00013 0.01357 -0.01488 -0.25004 0.06405
29 -0.00715 0.01573 0.01020 0.00344 0.02456 0.00898
30 0.07425 0.00076 -0.01730 -0.01613 -0.18170 0.00309
31 0.13250 -0.08558 -0.02403 0.02457 -0.01465 -0.03950
32 0.06240 0.01331 -0.01977 -0.01324 -0.16918 -0.00619
33 -0.11007 0.11941 0.00173 -0.03292 -0.06222 0.01233
34 -0.03740 -0.07574 0.00991 -0.01362 -0.03125 0.02218
35 -0.07264 0.02439 -0.02541 0.00701 0.14409 -0.06730
36 0.16002 0.13658 0.01866 0.03560 -0.01229 0.03554
37 0.00195 -0.01513 -0.08143 0.13002 -0.02054 -0.09633
38 0.00744 0.00000 0.00702 -0.00907 -0.00075 0.01064
39 -0.00999 0.00327 -0.01008 0.01554 -0.01084 -0.00948
40 -0.00267 0.00142 0.02986 -0.04876 0.00172 0.03496
41 0.00081 -0.00081 0.02109 -0.03439 0.00239 0.02366
42 0.00326 -0.00165 0.04115 -0.06655 0.00535 0.04669
43 0.00838 -0.00267 0.03484 -0.05390 0.00435 0.04262
44 -0.00847 0.00192 -0.02709 0.04196 -0.00121 -0.03304
45 -0.00708 0.00234 -0.03341 0.05198 -0.00018 -0.04022
46 -0.00840 0.00290 0.04774 0.07106 0.00098 0.05551
47 -0.00751 0.00023 -0.00037 -0.00078 0.00132 0.00244
48 0.00555 0.01577 0.06938 0.10872 0.01374 0.08296
49 0.00159 0.00121 -0.05030 -0.07751 -0.01537 -0.05422
50 -0.00052 -0.00100 0.02603 0.04021 0.00817 0.02757
51 -0.00394 -0.00209 -0.00740 -0.01196 -0.00426 -0.00832
52 -0.00218 -0.00034 0.01258 0.01957 0.00629 0.01353
53 0.00838 0.00135 -0.02622 -0.03986 -0.00898 -0.03066
54 0.01132 0.00272 -0.04773 -0.07253 -0.01432 -0.05646
55 0.00644 0.00543 -0.07526 -0.00174 0.00931 0.06315
56 0.00002 -0.00052 0.00151 -0.00012 0.00018 -0.00138
57 0.00395 -0.00931 0.12180 -0.00192 -0.01877 -0.10125
58 -0.00104 -0.00514 -0.03543 0.00049 0.00723 0.02841
59 -0.00094 0.00079 0.00288 0.00028 -0.00120 -0.00240
60 0.00334 -0.01094 -0.08711 0.00179 0.02545 0.07189
61 0.00252 0.01297 0.09373 0.00131 -0.00161 -0.08104
62 -0.00008 -0.00014 -0.00361 0.00020 -0.00041 0.00310
63 -0.00235 -0.00033 -0.00713 -0.00032 -0.00243 0.00780
49 50 51 52 53 54
P.Frequency 1392.63 1395.42 1430.33 1454.18 1463.98 1574.94
1 0.02247 0.16639 -0.22083 0.06072 0.04159 0.02117
2 0.00064 -0.00662 0.01489 -0.00251 -0.00738 -0.01993
3 -0.01795 -0.01999 0.15977 -0.00528 -0.04558 -0.07049
4 -0.01215 -0.07684 0.07845 0.01275 -0.03975 -0.08873
5 0.00014 0.00382 -0.00334 0.00004 0.00293 0.00303
6 0.00293 0.10339 -0.01305 0.01957 -0.00413 -0.00413
7 0.01287 -0.01535 -0.04095 -0.05441 0.04568 0.12081
8 -0.00069 0.00103 0.00076 0.00293 -0.00194 -0.00721
9 -0.00888 -0.00808 0.08471 -0.04175 -0.01857 0.07471
10 0.00257 0.05627 -0.03372 0.02283 -0.00473 -0.04417
11 -0.00063 -0.00248 0.00240 -0.00097 0.00130 0.00298
12 0.00417 -0.11768 -0.06902 0.01772 0.03894 -0.07606
13 0.00649 0.05434 -0.05339 0.02225 -0.00221 -0.05488
14 0.00151 0.00671 0.00259 0.00416 -0.00648 -0.01672
15 -0.03245 0.17053 0.23726 0.03599 -0.11834 0.05100
16 -0.01703 -0.07957 0.09933 0.01037 -0.03158 0.05643
17 0.00077 0.00573 -0.00691 -0.00177 0.00211 -0.00416
18 0.01154 0.11251 -0.02609 0.01775 -0.01288 0.00965
19 0.01914 0.01596 -0.05322 -0.04549 0.04917 -0.07825
20 0.01021 -0.00214 -0.00610 -0.00390 -0.01641 0.00361
21 -0.01536 0.01245 0.10523 -0.04131 -0.02897 -0.04795
22 -0.00526 0.06357 -0.03391 0.02394 -0.00152 0.03456
23 -0.00034 -0.00474 -0.00013 0.00062 -0.00003 -0.00139
24 0.00827 -0.12692 -0.09574 0.00360 0.03282 0.04370
25 -0.05799 0.01017 -0.00307 -0.03862 -0.02255 0.00644
26 0.02118 -0.00460 -0.00941 -0.01622 -0.04035 -0.00069
27 0.09322 0.00712 0.00590 0.00814 0.05024 0.00462
28 0.30339 -0.06419 -0.00444 0.44232 -0.25228 0.04408
29 0.27961 -0.00609 0.01781 -0.03471 -0.03978 -0.00226
30 -0.47440 -0.01884 -0.07460 0.31094 -0.00322 0.02336
31 0.15781 0.03522 0.21601 0.06524 0.52788 -0.03546
32 -0.31721 -0.01063 0.04944 0.42652 0.20253 0.04523
33 -0.30502 -0.01847 -0.12675 0.26282 -0.18173 0.06887
34 0.17237 -0.02455 -0.01077 0.13253 -0.20102 0.02467
35 -0.30964 0.07246 0.11264 -0.15317 0.46847 -0.01072
36 -0.28139 -0.00985 -0.20034 -0.48270 -0.31144 -0.07200
37 0.00708 0.01438 -0.02448 0.00339 -0.00716 0.00794
38 0.00158 -0.01604 -0.01553 -0.00273 -0.00279 0.01552
39 0.00230 -0.00728 -0.01330 0.00084 -0.01321 0.02266
40 -0.00294 0.00233 0.02004 -0.00213 0.00348 -0.00969
41 -0.00217 0.00097 0.01458 -0.00073 0.00266 -0.00912
42 -0.00410 -0.00114 0.02628 -0.00177 0.00666 -0.01655
43 -0.00122 -0.01961 0.00206 -0.00267 0.00267 0.00431
44 0.00023 0.01562 0.00060 0.00273 -0.00022 -0.00495
45 0.00092 0.01726 -0.00270 0.00382 0.00049 -0.00621
46 -0.00228 0.00316 0.01906 0.01453 0.01066 0.02345
47 0.00056 0.01233 -0.01830 -0.00514 -0.00608 -0.01726
48 -0.00780 0.01606 0.01177 0.00197 -0.00368 -0.00323
49 0.00462 -0.00273 -0.02862 -0.01111 -0.00396 -0.01903
50 -0.00241 0.00068 0.01602 0.00550 0.00191 0.01021
51 0.00136 0.00215 -0.00510 -0.00166 0.00070 -0.00071
52 -0.00113 0.00504 0.00068 -0.00006 -0.00345 -0.00298
53 0.00127 -0.01387 0.00266 -0.00056 0.00330 0.00522
54 0.00332 -0.02460 0.00069 -0.00260 0.00374 0.00637
55 0.00140 -0.00027 0.00173 -0.00847 -0.00017 0.10027
56 0.00003 0.00044 -0.00030 0.00067 -0.00002 -0.00685
57 0.00266 0.00005 -0.00359 -0.00743 -0.00390 0.06161
58 -0.00042 0.00275 -0.00374 0.00431 0.00199 -0.03026
59 -0.00010 -0.00082 0.00067 -0.00062 0.00016 0.00368
60 -0.00106 0.00466 -0.00834 0.01175 0.00380 -0.05494
61 -0.00268 0.00590 0.00776 0.00931 -0.00685 -0.06292
62 0.00003 -0.00071 -0.00005 -0.00070 0.00038 0.00563
63 0.00012 0.00034 -0.00001 -0.00096 0.00129 -0.00235
55 56 57 58 59 60
P.Frequency 1585.31 1586.26 1623.49 1625.94 3025.32 3083.83
1 -0.09345 0.03040 0.09658 0.00066 0.02389 0.00089
2 0.00484 -0.00872 -0.00175 -0.02336 -0.00035 0.00005
3 0.03669 -0.01207 -0.02245 0.06007 0.03860 0.00056
4 0.06449 -0.04362 -0.06721 0.05992 -0.00383 -0.00040
5 -0.00280 0.00149 0.00305 -0.00287 0.00025 -0.00011
6 -0.05087 0.02945 0.06249 0.01674 -0.00349 -0.00025
7 -0.02498 0.01121 0.02551 -0.10480 0.00109 0.00000
8 0.00081 -0.00111 0.00092 0.00358 0.00003 -0.00003
9 0.03254 -0.03203 -0.03842 -0.06542 -0.00177 -0.00011
10 0.01040 -0.01310 -0.02690 0.04083 0.00530 -0.00142
11 0.00005 0.00004 0.00102 -0.00325 -0.00021 -0.00003
12 -0.07079 0.06693 0.08648 0.04853 0.00187 0.00012
13 0.00395 -0.00747 -0.02377 0.05170 -0.04977 0.01830
14 -0.00523 -0.01401 0.00688 -0.02412 0.00330 -0.00082
15 0.05411 -0.10068 -0.09131 -0.02749 -0.00387 -0.00073
16 -0.02970 0.03809 0.07478 -0.04080 -0.00177 -0.00086
17 -0.00020 -0.00395 -0.00618 0.00289 -0.00009 0.00012
18 0.03857 -0.04654 -0.07070 -0.00046 0.00105 0.00017
19 0.01783 -0.01049 -0.03817 0.04318 0.00053 0.00074
20 -0.00154 0.00078 -0.00022 -0.00211 0.00013 -0.00038
21 -0.02713 0.02258 0.05987 0.02753 -0.00089 -0.00124
22 -0.02775 0.01462 0.03028 -0.01819 -0.00012 0.00014
23 0.00261 0.00094 -0.00385 -0.00143 -0.00016 0.00010
24 0.06539 -0.02929 -0.09786 -0.03939 0.00203 0.00107
25 -0.00834 -0.00130 0.00225 -0.00260 -0.02362 -0.00753
26 -0.00644 0.00480 -0.00226 -0.00013 0.02316 -0.08379
27 0.00540 -0.00705 -0.00392 -0.00142 0.03981 0.00836
28 0.02052 0.04505 0.00577 -0.02321 0.12025 -0.10197
29 -0.00512 0.00567 0.00598 0.00248 -0.70110 0.54152
30 0.02101 0.00846 -0.01520 -0.02322 -0.25225 0.21096
31 0.06756 -0.02584 0.03391 0.02271 -0.22006 -0.28298
32 0.06122 -0.00614 0.00951 0.00079 0.22678 0.25248
33 0.00008 0.00556 -0.02202 -0.01917 -0.30333 -0.38366
34 -0.01401 0.01977 0.00614 -0.02800 0.38691 0.46717
35 0.03462 -0.05453 0.01222 0.03829 0.19689 0.20501
36 -0.05531 0.03447 -0.04219 0.02746 0.07032 0.08525
37 -0.00457 0.01382 -0.00523 -0.00698 0.00017 0.00024
38 0.00189 -0.09463 0.04904 0.02225 0.00016 0.00003
39 -0.00353 -0.15384 0.09147 0.04107 -0.00016 -0.00029
40 -0.00055 0.03280 -0.01518 -0.00568 -0.00009 -0.00005
41 0.00024 0.03662 -0.01918 -0.00783 -0.00010 -0.00011
42 0.00206 0.06878 -0.03829 -0.01472 -0.00010 0.00002
43 0.00396 -0.04405 0.01900 0.01068 -0.00001 -0.00004
44 -0.00274 0.04561 -0.02136 -0.01064 -0.00000 0.00016
45 -0.00227 0.06181 -0.03196 -0.01646 -0.00020 0.00000
46 -0.11957 -0.03521 -0.07671 0.02769 0.00004 0.00030
47 0.09790 0.02244 0.05375 -0.02055 0.00022 -0.00004
48 0.08390 0.01934 0.04785 -0.02321 -0.00014 -0.00044
49 0.07069 0.01800 0.04073 -0.01293 0.00021 -0.00009
50 -0.04080 -0.00994 -0.02269 0.00677 -0.00016 -0.00004
51 -0.00268 -0.00223 -0.00436 0.00195 0.00005 -0.00001
52 0.03137 0.00754 0.01887 -0.00776 0.00021 0.00002
53 -0.04435 -0.00786 -0.02201 0.00974 -0.00005 0.00021
54 -0.06877 -0.01203 -0.03312 0.01490 -0.00014 0.00005
55 0.03313 0.05388 0.00125 0.14234 -0.00032 0.00077
56 -0.00156 -0.00396 0.00065 -0.00971 0.00008 -0.00002
57 0.03182 0.02593 -0.00974 0.08753 0.00001 0.00038
58 -0.01337 -0.01208 0.00372 -0.04094 0.00005 -0.00021
59 0.00066 0.00232 -0.00136 0.00487 -0.00009 0.00001
60 -0.02263 -0.01743 0.00741 -0.05824 0.00005 -0.00027
61 -0.01288 -0.03109 -0.00438 -0.07076 0.00009 -0.00018
62 0.00092 0.00258 -0.00038 0.00697 -0.00003 0.00001
63 -0.00234 -0.00284 0.00058 -0.01038 0.00002 -0.00006
61 62 63
P.Frequency 3112.67 3186.05 3187.50
1 0.01276 0.45410 0.05984
2 -0.00004 -0.01255 -0.00408
3 0.02493 0.82747 0.10647
4 -0.00117 -0.03974 -0.00582
5 0.00006 0.00160 0.00004
6 -0.00250 -0.07242 -0.00929
7 0.00036 0.00320 -0.00130
8 -0.00002 -0.00014 -0.00013
9 0.00023 0.00055 -0.00248
10 -0.00220 -0.01069 0.08241
11 0.00013 0.00084 -0.00490
12 0.00002 -0.00003 0.00324
13 0.02051 0.12411 -0.94131
14 -0.00175 -0.00527 0.05299
15 0.00062 0.00485 -0.03592
16 0.00008 0.00027 -0.00147
17 0.00041 0.00003 0.00002
18 0.00029 -0.00023 0.00226
19 0.00073 0.00015 -0.00043
20 -0.00009 0.00003 0.00002
21 0.00034 0.00045 0.00022
22 0.00010 -0.00138 -0.00017
23 -0.00050 0.00013 -0.00006
24 -0.00023 0.00237 0.00023
25 0.07554 -0.00155 0.00267
26 -0.00235 -0.00034 -0.00243
27 0.04678 -0.00322 -0.00119
28 0.02288 -0.00298 -0.00866
29 -0.01145 0.02673 0.05279
30 0.01030 0.01227 0.01722
31 -0.32912 0.01788 -0.00245
32 0.33445 -0.02188 -0.00687
33 -0.46514 0.03049 0.00258
34 -0.60122 0.00428 -0.02526
35 -0.29327 -0.00543 -0.01314
36 -0.10971 0.00168 -0.00259
37 -0.00017 -0.00027 0.00011
38 -0.00014 -0.00003 -0.00010
39 0.00015 -0.00056 -0.00017
40 -0.00005 -0.00024 -0.00004
41 0.00013 0.00014 -0.00003
42 -0.00001 0.00032 0.00005
43 0.00004 0.00008 -0.00002
44 -0.00017 -0.00010 0.00003
45 0.00024 0.00003 0.00003
46 -0.00012 -0.00005 0.00074
47 0.00033 -0.00015 -0.00009
48 0.00001 -0.00032 -0.00003
49 0.00002 0.00002 -0.00024
50 -0.00018 0.00006 0.00011
51 -0.00003 -0.00007 0.00041
52 0.00027 -0.00006 -0.00005
53 0.00007 0.00002 -0.00000
54 -0.00013 0.00016 -0.00006
55 -0.00010 -0.00058 0.00091
56 0.00001 0.00028 -0.00021
57 -0.00001 -0.00082 -0.00009
58 0.00002 0.00058 0.00000
59 -0.00000 -0.00037 0.00037
60 0.00004 0.00005 0.00004
61 0.00002 0.00008 -0.00029
62 -0.00001 -0.00030 0.00031
63 0.00003 0.00017 -0.00048
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -58.401 || -0.270 -0.037 0.058
2 -0.000 || -0.020 -0.051 -0.138
3 -0.000 || 0.139 -0.023 0.079
4 0.000 || -0.445 0.104 -0.116
5 0.000 || -0.088 -0.044 -0.196
6 0.000 || -0.160 0.145 0.269
7 0.000 || 0.107 -0.051 -0.066
8 45.564 || -0.148 0.038 -0.033
9 49.708 || -0.175 0.020 -0.042
10 84.476 || 0.133 0.121 -0.089
11 88.190 || -0.105 -0.394 -0.129
12 157.323 || -0.206 -0.180 -0.103
13 175.631 || -0.209 0.074 0.223
14 181.212 || 0.005 0.034 0.282
15 190.038 || -0.079 -0.099 0.206
16 287.110 || 0.075 0.102 0.146
17 309.623 || -0.077 0.062 0.120
18 321.659 || 0.125 -0.050 -0.046
19 339.339 || 0.286 -0.143 -0.434
20 355.498 || -0.135 0.034 -0.032
21 367.673 || -0.537 0.081 -0.174
22 450.468 || 0.178 0.019 -0.311
23 460.032 || -0.372 0.060 -0.111
24 519.227 || 0.109 -0.212 -0.081
25 521.648 || 0.026 0.030 -0.017
26 637.703 || -0.205 0.061 -0.025
27 641.290 || -0.051 -0.247 0.073
28 685.514 || 0.290 0.217 -0.415
29 708.705 || -0.779 0.220 -0.556
30 716.322 || -0.564 -0.661 -0.172
31 750.541 || 0.232 -0.073 -0.028
32 751.111 || 0.200 -0.237 -0.245
33 781.171 || 0.419 0.035 -0.721
34 802.891 || -0.068 -0.005 0.134
35 880.614 || 1.037 -0.103 0.482
36 907.920 || -0.740 -0.314 1.142
37 917.069 || -0.000 -0.098 0.056
38 920.629 || 0.153 0.319 -0.180
39 1012.426 || -0.054 -0.052 -0.113
40 1023.644 || -0.140 0.243 0.385
41 1063.339 || 0.584 -0.175 -0.950
42 1144.733 || 0.360 -0.170 -0.659
43 1171.074 || 0.746 -0.071 0.349
44 1203.101 || -0.156 0.237 0.279
45 1333.234 || -1.444 0.096 2.404
46 1336.271 || 2.338 -0.133 1.383
47 1348.562 || -0.474 -0.013 -0.600
48 1349.951 || 0.391 0.121 -0.390
49 1392.631 || 0.154 0.057 -0.457
50 1395.416 || 0.093 -0.057 -0.071
51 1430.326 || -0.016 -0.418 -0.404
52 1454.182 || 1.332 -0.271 0.113
53 1463.981 || 0.615 -0.864 -2.139
54 1574.937 || 1.026 -0.066 0.710
55 1585.312 || -0.495 0.814 0.440
56 1586.258 || 0.063 -0.613 -0.523
57 1623.486 || -0.853 1.002 1.298
58 1625.935 || 1.420 -0.128 0.844
59 3025.317 || 1.172 -1.023 -1.999
60 3083.832 || -0.332 0.251 0.660
61 3112.672 || 0.059 -0.093 -0.056
62 3186.051 || 0.309 0.082 0.642
63 3187.501 || -0.865 0.236 0.196
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -58.401 || 0.003373 0.078 3.288 0.910
2 -0.000 || 0.000952 0.022 0.928 0.257
3 -0.000 || 0.001131 0.026 1.103 0.305
4 0.000 || 0.009623 0.222 9.381 2.595
5 0.000 || 0.002079 0.048 2.026 0.561
6 0.000 || 0.005159 0.119 5.029 1.391
7 0.000 || 0.000794 0.018 0.774 0.214
8 45.564 || 0.001053 0.024 1.027 0.284
9 49.708 || 0.001413 0.033 1.378 0.381
10 84.476 || 0.001752 0.040 1.708 0.472
11 88.190 || 0.007947 0.183 7.747 2.143
12 157.323 || 0.003697 0.085 3.604 0.997
13 175.631 || 0.004290 0.099 4.182 1.157
14 181.212 || 0.003496 0.081 3.408 0.943
15 190.038 || 0.002534 0.058 2.470 0.683
16 287.110 || 0.001615 0.037 1.574 0.435
17 309.623 || 0.001047 0.024 1.021 0.282
18 321.659 || 0.000877 0.020 0.855 0.237
19 339.339 || 0.012599 0.291 12.282 3.397
20 355.498 || 0.000881 0.020 0.859 0.238
21 367.673 || 0.014070 0.325 13.716 3.794
22 450.468 || 0.005569 0.128 5.429 1.502
23 460.032 || 0.006671 0.154 6.503 1.799
24 519.227 || 0.002743 0.063 2.674 0.740
25 521.648 || 0.000081 0.002 0.079 0.022
26 637.703 || 0.002008 0.046 1.958 0.541
27 641.290 || 0.002980 0.069 2.905 0.804
28 685.514 || 0.013149 0.303 12.818 3.546
29 708.705 || 0.041855 0.966 40.802 11.287
30 716.322 || 0.033983 0.784 33.129 9.164
31 750.541 || 0.002603 0.060 2.537 0.702
32 751.111 || 0.006751 0.156 6.581 1.820
33 781.171 || 0.030213 0.697 29.453 8.147
34 802.891 || 0.000987 0.023 0.963 0.266
35 880.614 || 0.057101 1.317 55.665 15.398
36 907.920 || 0.084541 1.950 82.415 22.798
37 917.069 || 0.000555 0.013 0.541 0.150
38 920.629 || 0.006846 0.158 6.674 1.846
39 1012.426 || 0.000796 0.018 0.776 0.215
40 1023.644 || 0.009832 0.227 9.584 2.651
41 1063.339 || 0.055228 1.274 53.839 14.893
42 1144.733 || 0.025685 0.593 25.039 6.926
43 1171.074 || 0.029600 0.683 28.855 7.982
44 1203.101 || 0.006864 0.158 6.692 1.851
45 1333.234 || 0.341349 7.875 332.764 92.050
46 1336.271 || 0.320654 7.398 312.589 86.469
47 1348.562 || 0.025395 0.586 24.756 6.848
48 1349.951 || 0.013836 0.319 13.488 3.731
49 1392.631 || 0.010233 0.236 9.976 2.760
50 1395.416 || 0.000733 0.017 0.715 0.198
51 1430.326 || 0.014637 0.338 14.269 3.947
52 1454.182 || 0.080632 1.860 78.604 21.744
53 1463.981 || 0.247100 5.701 240.885 66.634
54 1574.937 || 0.067630 1.560 65.929 18.237
55 1585.312 || 0.047740 1.101 46.540 12.874
56 1586.258 || 0.028315 0.653 27.603 7.636
57 1623.486 || 0.148044 3.415 144.321 39.922
58 1625.935 || 0.118939 2.744 115.948 32.074
59 3025.317 || 0.278081 6.416 271.087 74.989
60 3083.832 || 0.026407 0.609 25.743 7.121
61 3112.672 || 0.000658 0.015 0.641 0.177
62 3186.051 || 0.022291 0.514 21.731 6.011
63 3187.501 || 0.036534 0.843 35.615 9.852
----------------------------------------------------------------------------
===============================================================================
Negative Nuclear Hessian Mode 1 Eigenvalue = -58.40 cm**(-1)
-------------------------------------------------------------------------------
Raw step length: 0.192 angstroms ; The Raw step for this mode is:
1 H 1.0000 -0.01410213 0.02935277 -0.00517383
2 C 6.0000 -0.00782728 0.02472213 -0.00728880
3 C 6.0000 -0.00590697 0.02241091 -0.00536208
4 C 6.0000 -0.00810906 0.02888402 -0.00665126
5 H 1.0000 -0.00883922 0.03862925 -0.01235990
6 C 6.0000 -0.00491630 0.01238941 -0.00654596
7 C 6.0000 -0.00493143 -0.00603392 -0.00518302
8 C 6.0000 -0.00700334 0.01366630 -0.00436698
9 C 6.0000 -0.00033997 -0.05418885 -0.00305443
10 H 1.0000 -0.01746871 -0.06979041 0.02950444
11 H 1.0000 0.01479148 -0.06771317 -0.02277112
12 H 1.0000 0.00778014 -0.06865608 -0.01131695
13 N 7.0000 -0.00899147 0.01405979 0.00773465
14 O 8.0000 -0.01714238 0.03608687 -0.00002325
15 O 8.0000 -0.00334494 -0.00804871 0.02889917
16 N 7.0000 0.00080118 0.00472894 -0.01122119
17 O 8.0000 0.01105764 0.02565028 -0.02549066
18 O 8.0000 -0.00721704 -0.01774194 0.00121798
19 N 7.0000 0.01747049 -0.01220418 0.00867466
20 O 8.0000 0.02333333 -0.07385609 -0.00052368
21 O 8.0000 0.01559791 0.00945396 0.02162057
Geometry after 100.0% step for mode 1; Step length = 0.192 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.140
1 H 1.0000 1.07661331 0.00118838 2.34208555
2 C 6.0000 0.56207678 0.01034451 1.38102749
3 C 6.0000 -0.82624019 0.06302638 1.32390254
4 C 6.0000 -1.50208697 0.11878844 0.10480834
5 H 1.0000 -2.59143754 0.19607253 0.06234756
6 C 6.0000 -0.74471401 0.06715824 -1.07056006
7 C 6.0000 0.67216836 -0.00958627 -1.09994770
8 C 6.0000 1.27561223 -0.03373103 0.18281602
9 C 6.0000 1.47103332 0.00037938 -2.37699451
10 H 1.0000 1.63990329 -1.03266962 -2.72772079
11 H 1.0000 0.93949552 0.53179063 -3.17768484
12 H 1.0000 2.45885236 0.45414573 -2.22194893
13 N 7.0000 2.75098208 -0.13401120 0.34451870
14 O 8.0000 3.24120512 0.42780388 1.33309650
15 O 8.0000 3.37543386 -0.79812168 -0.49448056
16 N 7.0000 -1.53547300 0.07362636 -2.33242025
17 O 8.0000 -2.59684376 0.71375009 -2.32180585
18 O 8.0000 -1.09660732 -0.58231795 -3.28641076
19 N 7.0000 -1.58263635 0.04784625 2.59992423
20 O 8.0000 -0.93513433 -0.05366572 3.64880298
21 O 8.0000 -2.81716743 0.12469965 2.51134647
Geometry after -100.0% step for mode 1; Step length = 0.192 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.140
1 H 1.0000 1.10481756 -0.05751715 2.35243321
2 C 6.0000 0.57773134 -0.03909976 1.39560509
3 C 6.0000 -0.81442625 0.01820456 1.33462670
4 C 6.0000 -1.48586885 0.06102041 0.11811085
5 H 1.0000 -2.57375911 0.11881404 0.08706736
6 C 6.0000 -0.73488141 0.04237941 -1.05746814
7 C 6.0000 0.68203121 0.00248157 -1.08958166
8 C 6.0000 1.28961892 -0.06106364 0.19154998
9 C 6.0000 1.47171325 0.10875707 -2.37088565
10 H 1.0000 1.67484070 -0.89308880 -2.78672967
11 H 1.0000 0.90991257 0.66721698 -3.13214259
12 H 1.0000 2.44329208 0.59145789 -2.19931504
13 N 7.0000 2.76896502 -0.16213079 0.32904941
14 O 8.0000 3.27548989 0.35563013 1.33314300
15 O 8.0000 3.38212374 -0.78202425 -0.55227890
16 N 7.0000 -1.53707536 0.06416848 -2.30997786
17 O 8.0000 -2.61895903 0.66244952 -2.27082453
18 O 8.0000 -1.08217325 -0.54683407 -3.28884671
19 N 7.0000 -1.61757733 0.07225461 2.58257491
20 O 8.0000 -0.98180099 0.09404645 3.64985034
21 O 8.0000 -2.84836324 0.10579173 2.46810533
Geometry after 50.0% step for mode 1; Step length = 0.096 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.070
1 H 1.0000 1.08366437 -0.01348800 2.34467247
2 C 6.0000 0.56599042 -0.00201655 1.38467189
3 C 6.0000 -0.82328671 0.05182093 1.32658358
4 C 6.0000 -1.49803244 0.10434643 0.10813396
5 H 1.0000 -2.58701793 0.17675791 0.06852751
6 C 6.0000 -0.74225586 0.06096353 -1.06728708
7 C 6.0000 0.67463407 -0.00656931 -1.09735619
8 C 6.0000 1.27911390 -0.04056418 0.18499951
9 C 6.0000 1.47120330 0.02747380 -2.37546730
10 H 1.0000 1.64863765 -0.99777441 -2.74247301
11 H 1.0000 0.93209978 0.56564722 -3.16629928
12 H 1.0000 2.45496229 0.48847377 -2.21629046
13 N 7.0000 2.75547782 -0.14104110 0.34065138
14 O 8.0000 3.24977631 0.40976044 1.33310813
15 O 8.0000 3.37710633 -0.79409732 -0.50893014
16 N 7.0000 -1.53587359 0.07126189 -2.32680966
17 O 8.0000 -2.60237257 0.70092495 -2.30906052
18 O 8.0000 -1.09299880 -0.57344698 -3.28701975
19 N 7.0000 -1.59137159 0.05394834 2.59558690
20 O 8.0000 -0.94680100 -0.01673768 3.64906482
21 O 8.0000 -2.82496638 0.11997267 2.50053619
Geometry after -50.0% step for mode 1; Step length = 0.096 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.070
1 H 1.0000 1.09776650 -0.04284077 2.34984630
2 C 6.0000 0.57381770 -0.02673869 1.39196069
3 C 6.0000 -0.81737974 0.02941002 1.33194566
4 C 6.0000 -1.48992338 0.07546242 0.11478522
5 H 1.0000 -2.57817871 0.13812866 0.08088741
6 C 6.0000 -0.73733956 0.04857412 -1.06074112
7 C 6.0000 0.67956550 -0.00053539 -1.09217317
8 C 6.0000 1.28611725 -0.05423049 0.18936649
9 C 6.0000 1.47154327 0.08166265 -2.37241287
10 H 1.0000 1.66610635 -0.92798401 -2.77197745
11 H 1.0000 0.91730830 0.63336039 -3.14352815
12 H 1.0000 2.44718215 0.55712985 -2.20497352
13 N 7.0000 2.76446929 -0.15510089 0.33291673
14 O 8.0000 3.26691870 0.37367357 1.33313137
15 O 8.0000 3.38045127 -0.78604861 -0.53782931
16 N 7.0000 -1.53667477 0.06653295 -2.31558846
17 O 8.0000 -2.61343021 0.67527467 -2.28356986
18 O 8.0000 -1.08578177 -0.55570504 -3.28823773
19 N 7.0000 -1.60884209 0.06615252 2.58691224
20 O 8.0000 -0.97013433 0.05711841 3.64958850
21 O 8.0000 -2.84056429 0.11051871 2.47891562
Geometry after 143.3% step for mode 1; Step length = 0.275 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 H 1.0000 1.07050715 0.01389800 2.33984530
2 C 6.0000 0.55868761 0.02104909 1.37787147
3 C 6.0000 -0.82879789 0.07273021 1.32158078
4 C 6.0000 -1.50559815 0.13129509 0.10192837
5 H 1.0000 -2.59526488 0.21279883 0.05699578
6 C 6.0000 -0.74684275 0.07252280 -1.07339443
7 C 6.0000 0.67003307 -0.01219893 -1.10219193
8 C 6.0000 1.27257982 -0.02781358 0.18092514
9 C 6.0000 1.47088611 -0.02308416 -2.37831707
10 H 1.0000 1.63233942 -1.06288856 -2.71494550
11 H 1.0000 0.94590016 0.50247113 -3.18754464
12 H 1.0000 2.46222113 0.42441795 -2.22684912
13 N 7.0000 2.74708882 -0.12792338 0.34786777
14 O 8.0000 3.23378254 0.44342934 1.33308644
15 O 8.0000 3.37398551 -0.80160674 -0.48196734
16 N 7.0000 -1.53512609 0.07567397 -2.33727898
17 O 8.0000 -2.59205585 0.72485655 -2.33284319
18 O 8.0000 -1.09973227 -0.59000013 -3.28588338
19 N 7.0000 -1.57507170 0.04256189 2.60368032
20 O 8.0000 -0.92503110 -0.08564509 3.64857623
21 O 8.0000 -2.81041361 0.12879317 2.52070808
Geometry after -143.3% step for mode 1; Step length = 0.275 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.200
1 H 1.0000 1.11092372 -0.07022677 2.35467346
2 C 6.0000 0.58112052 -0.04980433 1.39876111
3 C 6.0000 -0.81186856 0.00850074 1.33694846
4 C 6.0000 -1.48235766 0.04851376 0.12099081
5 H 1.0000 -2.56993176 0.10208774 0.09241914
6 C 6.0000 -0.73275268 0.03701485 -1.05463377
7 C 6.0000 0.68416650 0.00509423 -1.08733743
8 C 6.0000 1.29265133 -0.06698108 0.19344086
9 C 6.0000 1.47186046 0.13222061 -2.36956310
10 H 1.0000 1.68240458 -0.86286986 -2.79950496
11 H 1.0000 0.90350792 0.69653649 -3.12228279
12 H 1.0000 2.43992332 0.62118567 -2.19441485
13 N 7.0000 2.77285828 -0.16821861 0.32570034
14 O 8.0000 3.28291246 0.34000467 1.33315306
15 O 8.0000 3.38357208 -0.77853919 -0.56479211
16 N 7.0000 -1.53742227 0.06212087 -2.30511914
17 O 8.0000 -2.62374694 0.65134306 -2.25978718
18 O 8.0000 -1.07904830 -0.53915189 -3.28937409
19 N 7.0000 -1.62514198 0.07753897 2.57881882
20 O 8.0000 -0.99190423 0.12602581 3.65007710
21 O 8.0000 -2.85511707 0.10169820 2.45874372
Geometry after 71.6% step for mode 1; Step length = 0.138 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 H 1.0000 1.08061129 -0.00713319 2.34355234
2 C 6.0000 0.56429583 0.00333574 1.38309388
3 C 6.0000 -0.82456556 0.05667284 1.32542270
4 C 6.0000 -1.49978803 0.11059976 0.10669398
5 H 1.0000 -2.58893160 0.18512106 0.06585162
6 C 6.0000 -0.74332023 0.06364581 -1.06870426
7 C 6.0000 0.67356643 -0.00787564 -1.09847830
8 C 6.0000 1.27759769 -0.03760546 0.18405407
9 C 6.0000 1.47112970 0.01574203 -2.37612858
10 H 1.0000 1.64485571 -1.01288388 -2.73608537
11 H 1.0000 0.93530210 0.55098747 -3.17122917
12 H 1.0000 2.45664668 0.47360988 -2.21874056
13 N 7.0000 2.75353119 -0.13799718 0.34232591
14 O 8.0000 3.24606502 0.41757317 1.33310309
15 O 8.0000 3.37638215 -0.79583985 -0.50267353
16 N 7.0000 -1.53570014 0.07228569 -2.32923902
17 O 8.0000 -2.59997862 0.70647818 -2.31457919
18 O 8.0000 -1.09456128 -0.57728807 -3.28675606
19 N 7.0000 -1.58758927 0.05130616 2.59746494
20 O 8.0000 -0.94174938 -0.03272736 3.64895145
21 O 8.0000 -2.82158947 0.12201943 2.50521699
Geometry after -71.6% step for mode 1; Step length = 0.138 angstroms
Maximum component (any atom: x,y, or z) displacement: 0.100
1 H 1.0000 1.10081958 -0.04919558 2.35096642
2 C 6.0000 0.57551229 -0.03209098 1.39353870
3 C 6.0000 -0.81610089 0.02455811 1.33310654
4 C 6.0000 -1.48816779 0.06920909 0.11622520
5 H 1.0000 -2.57626504 0.12976551 0.08356330
6 C 6.0000 -0.73627519 0.04589184 -1.05932394
7 C 6.0000 0.68063314 0.00077094 -1.09105105
8 C 6.0000 1.28763345 -0.05718921 0.19031193
9 C 6.0000 1.47161687 0.09339441 -2.37175159
10 H 1.0000 1.66988829 -0.91287453 -2.77836510
11 H 1.0000 0.91410598 0.64802015 -3.13859825
12 H 1.0000 2.44549777 0.57199374 -2.20252342
13 N 7.0000 2.76641592 -0.15814480 0.33124220
14 O 8.0000 3.27062998 0.36586084 1.33313641
15 O 8.0000 3.38117544 -0.78430608 -0.54408592
16 N 7.0000 -1.53684822 0.06550915 -2.31315910
17 O 8.0000 -2.61582417 0.66972144 -2.27805118
18 O 8.0000 -1.08421929 -0.55186395 -3.28850141
19 N 7.0000 -1.61262441 0.06879470 2.58503419
20 O 8.0000 -0.97518594 0.07310809 3.64970188
21 O 8.0000 -2.84394120 0.10847194 2.47423481
vib:animation F
Task times cpu: 8037.2s wall: 8068.8s
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-pbe-C7H5N3O6-87564.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 0.36475405359161783
Task times cpu: 5.8s wall: 5.9s
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-pbe-C7H5N3O6-87564.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 0.28595012894014377
Task times cpu: 1.8s wall: 1.8s
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: 1.89e+04 1.89e+04 5.02e+06 1.38e+05 7.64e+05 0 0 1.77e+05
number of processes/call 1.48e+00 4.81e+00 1.27e+00 0.00e+00 0.00e+00
bytes total: 2.43e+10 1.68e+09 4.79e+09 0.00e+00 0.00e+00 1.41e+06
bytes remote: 2.18e+10 1.47e+09 3.80e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1583184 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 23 55
current total bytes 0 0
maximum total bytes 418176 33943096
maximum total K-bytes 419 33944
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 9970.7s wall: 10011.8s
# MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.