Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=63091 datafilename=mo_orbital_tifany-166532.out00-147424-2022-8-4-9:45:38
argument 1 = /people/bylaska/Work/SNWC/tifany-166532-perm/tifany-166532.nw
============================== echo of input deck ==============================
permanent_dir /people/bylaska/Work/SNWC/tifany-166532-perm
scratch_dir /people/bylaska/Work/SNWC/tifany-166532-perm
######################### START NWCHEM INPUT DECK - NWJOB 800686 ########################
#
# queue_nwchem_JobId: 62e991fe5cb531db6144ced7
# queue_nwchem_restart_count: 0
#
#nwchem_input tifany-166532.nw
#nwchem_output tifany-166532.out00
#nwchem_done tifany-166532.done
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube
#
#permdir tifany-166532-perm
#deletescratch yes
#queuesave no
#
#machine econstance
#cputime 23:00:00
#ncpus 48
#queue regular
#account mq_bylaska
#
######################### START NWCHEM INPUT DECK - NWJOB 166532 ########################
#
# NWChemJobId: 62e6b7ce77ab2a7138c3a539
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 31 10:11:37 2022
# - adding tag homolumoresubmitjob:63091:homolumoresubmitjob osmiles:OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 166532
# - mformula = C7H7N2O6
# - name = /srv/arrows/Projects/Work/homolumo-63091.xyz theory{dft} xc{m06-2x} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients}
# - smiles = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O
# - csmiles = OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O
# - InChI = InChI=1S/C7H7N2O6/c1-3-5(10)2-4(8(12)13)7(11)6(3)9(14)15/h2,7,10-11H,1H3/t7-/m1/s1
# - InChIKey = NGUBWLWHPLCYGJ-SSDOTTSWSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = -1
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - =
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
# ___
# _/
#
# O
# H H
#
#
# | \ /
# | \ /
# | \ /
# | | |
# | \ /
# | \ /
# H __ __
# __ _/ \_ _/ \_
# \_ __/ _ \__ __/ \__
# \_ _/ \__ \__ __/ \__
# \_ _/ \__ \_ _/
# \_/ \__\__/ H
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# O |_ . O
# __ __/ \_ _/ \__ __
# __ \_ __/ \__ __/ \__ _/ __
# \_ \_ __/ \_ __/ \__ _/ _/
# \_ \_ _/ _/
# N \__/ N
# / \
# _// \
# / | |
# | | / / \ | |
# | | /_ | \ | |
# | | \_ \ | |
# | | | |
# H O
#
# O O
# /
# |
# /
# /
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=m06-2x formula=C7H7N2O6 charge=-1 mult=1"
#
#vtag= homolumoresubmitjob:63091:homolumoresubmitjob osmiles:OC1=C(C)[C]([C@@H](C(=C1)N(=O)=O)O)N(=O)=O:osmiles
echo
start dft-m06-2x-166532
memory 1900 mb
charge -1
geometry units angstroms print xyz noautosym noautoz
C -2.941874 -0.842844 -0.415093
C -1.473890 -0.641407 -0.155605
C -0.846915 0.610588 -0.124906
N -1.567270 1.802342 -0.251345
O -2.797341 1.829395 -0.116436
O -0.926826 2.841429 -0.503744
C 0.643323 0.799320 -0.133270
O 1.138468 1.059378 -1.462427
C 1.294666 -0.429266 0.392239
N 2.627595 -0.332694 0.862544
O 3.214868 -1.353206 1.236807
O 3.154851 0.776452 0.889872
C 0.667786 -1.643243 0.405571
C -0.676017 -1.767807 0.054517
O -1.251156 -3.042731 0.038456
H -3.274552 -0.227026 -1.248082
H -3.529832 -0.529904 0.446746
H -3.131844 -1.892718 -0.617910
H 0.907974 1.653485 0.488583
H 0.804105 1.936267 -1.677464
H 1.220927 -2.515311 0.726345
H -0.811783 -3.558016 -0.639531
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc m06-2x
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.635000 1.635000 2.126000 1.576000 1.576000 2.096000 1.576000 1.635000 2.126000 1.576000 1.576000 1.635000 1.635000 1.576000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-166532.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
56
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-m06-2x-166532.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
57
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 166532 ########################
# queue_name: nwchem :queue_name
# label:tifany-166532.nw curdir=raspberry:/Projects/ForTifany/tifany-166532 :label
# ARROWS_PASSWORD:05291999:ARROWS_PASSWORD
#submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-166532:submit_dir
######################### END NWCHEM INPUT DECK - NWJOB 800686 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.0.1
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2020
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = node264.local
program = /scratch/nwchem
date = Thu Aug 4 01:06:35 2022
compiled = Thu_Jul_14_23:58:04_2022
source = /people/bylaska/nwchem-releases/nwchem
nwchem branch = 7.0.0
nwchem revision = nwchem_on_git-4026-g569e87ce0e
ga revision = 5.8.1
use scalapack = F
input = /people/bylaska/Work/SNWC/tifany-166532-perm/tifany-166532.nw
prefix = dft-m06-2x-166532.
data base = /people/bylaska/Work/SNWC/tifany-166532-perm/dft-m06-2x-166532.db
status = startup
nproc = 48
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 = /people/bylaska/Work/SNWC/tifany-166532-perm
0 scratch = /people/bylaska/Work/SNWC/tifany-166532-perm
NWChem Input Module
-------------------
swnc: cb theory=dft xc=m06-2x formula=C7H7N2O6 charge=-1 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -2.94072676 -0.82979981 -0.43813824
2 C 6.0000 -1.47274276 -0.62836281 -0.17865024
3 C 6.0000 -0.84576776 0.62363219 -0.14795124
4 N 7.0000 -1.56612276 1.81538619 -0.27439024
5 O 8.0000 -2.79619376 1.84243919 -0.13948124
6 O 8.0000 -0.92567876 2.85447319 -0.52678924
7 C 6.0000 0.64447024 0.81236419 -0.15631524
8 O 8.0000 1.13961524 1.07242219 -1.48547224
9 C 6.0000 1.29581324 -0.41622181 0.36919376
10 N 7.0000 2.62874224 -0.31964981 0.83949876
11 O 8.0000 3.21601524 -1.34016181 1.21376176
12 O 8.0000 3.15599824 0.78949619 0.86682676
13 C 6.0000 0.66893324 -1.63019881 0.38252576
14 C 6.0000 -0.67486976 -1.75476281 0.03147176
15 O 8.0000 -1.25000876 -3.02968681 0.01541076
16 H 1.0000 -3.27340476 -0.21398181 -1.27112724
17 H 1.0000 -3.52868476 -0.51685981 0.42370076
18 H 1.0000 -3.13069676 -1.87967381 -0.64095524
19 H 1.0000 0.90912124 1.66652919 0.46553776
20 H 1.0000 0.80525224 1.94931119 -1.70050924
21 H 1.0000 1.22207424 -2.50226681 0.70329976
22 H 1.0000 -0.81063576 -3.54497181 -0.66257624
Atomic Mass
-----------
C 12.000000
N 14.003070
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 1045.1126543658
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
XYZ format geometry
-------------------
22
geometry
C -2.94072676 -0.82979981 -0.43813824
C -1.47274276 -0.62836281 -0.17865024
C -0.84576776 0.62363219 -0.14795124
N -1.56612276 1.81538619 -0.27439024
O -2.79619376 1.84243919 -0.13948124
O -0.92567876 2.85447319 -0.52678924
C 0.64447024 0.81236419 -0.15631524
O 1.13961524 1.07242219 -1.48547224
C 1.29581324 -0.41622181 0.36919376
N 2.62874224 -0.31964981 0.83949876
O 3.21601524 -1.34016181 1.21376176
O 3.15599824 0.78949619 0.86682676
C 0.66893324 -1.63019881 0.38252576
C -0.67486976 -1.75476281 0.03147176
O -1.25000876 -3.02968681 0.01541076
H -3.27340476 -0.21398181 -1.27112724
H -3.52868476 -0.51685981 0.42370076
H -3.13069676 -1.87967381 -0.64095524
H 0.90912124 1.66652919 0.46553776
H 0.80525224 1.94931119 -1.70050924
H 1.22207424 -2.50226681 0.70329976
H -0.81063576 -3.54497181 -0.66257624
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.84270 | 1.50429
3 C | 2 C | 2.64665 | 1.40055
4 N | 3 C | 2.64236 | 1.39828
5 O | 4 N | 2.33899 | 1.23774
6 O | 4 N | 2.35540 | 1.24643
7 C | 3 C | 2.83868 | 1.50216
8 O | 7 C | 2.72505 | 1.44203
9 C | 7 C | 2.80917 | 1.48655
10 N | 9 C | 2.67729 | 1.41676
11 O | 10 N | 2.33472 | 1.23548
12 O | 10 N | 2.32133 | 1.22839
13 C | 9 C | 2.58202 | 1.36634
14 C | 2 C | 2.63854 | 1.39626
14 C | 13 C | 2.63518 | 1.39448
15 O | 14 C | 2.64324 | 1.39874
16 H | 1 C | 2.05605 | 1.08802
17 H | 1 C | 2.05832 | 1.08922
18 H | 1 C | 2.05230 | 1.08603
19 H | 7 C | 2.05827 | 1.08919
20 H | 8 O | 1.81942 | 0.96279
21 H | 13 C | 2.04350 | 1.08137
22 H | 15 O | 1.81082 | 0.95825
------------------------------------------------------------------------------
number of included internuclear distances: 22
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 16 H | 110.77
2 C | 1 C | 17 H | 110.60
2 C | 1 C | 18 H | 109.41
16 H | 1 C | 17 H | 106.15
16 H | 1 C | 18 H | 110.53
17 H | 1 C | 18 H | 109.33
1 C | 2 C | 3 C | 124.08
1 C | 2 C | 14 C | 118.40
3 C | 2 C | 14 C | 117.52
2 C | 3 C | 4 N | 121.96
2 C | 3 C | 7 C | 123.80
4 N | 3 C | 7 C | 113.80
3 C | 4 N | 5 O | 121.38
3 C | 4 N | 6 O | 117.65
5 O | 4 N | 6 O | 120.96
3 C | 7 C | 8 O | 111.62
3 C | 7 C | 9 C | 109.20
3 C | 7 C | 19 H | 109.66
8 O | 7 C | 9 C | 108.93
8 O | 7 C | 19 H | 107.54
9 C | 7 C | 19 H | 109.87
7 C | 8 O | 20 H | 104.53
7 C | 9 C | 10 N | 118.25
7 C | 9 C | 13 C | 122.46
10 N | 9 C | 13 C | 119.27
9 C | 10 N | 11 O | 119.44
9 C | 10 N | 12 O | 118.21
11 O | 10 N | 12 O | 122.35
9 C | 13 C | 14 C | 121.27
9 C | 13 C | 21 H | 118.99
14 C | 13 C | 21 H | 119.71
2 C | 14 C | 13 C | 121.10
2 C | 14 C | 15 O | 119.91
13 C | 14 C | 15 O | 118.72
14 C | 15 O | 22 H | 108.04
------------------------------------------------------------------------------
number of included internuclear angles: 35
==============================================================================
library name resolved from: .nwchemrc
library file name is: <
/people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/>
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=m06-2x formula=C7H7N2O6 charge=-1 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.55716778 -1.56809427 -0.82796122 2.096
2 -2.78308026 -1.18743353 -0.33760001 1.635
3 -1.59826931 1.17849396 -0.27958731 1.635
4 -2.95954287 3.43058246 -0.51852237 2.126
5 -5.28404001 3.48170522 -0.26358133 1.576
6 -1.74927920 5.39417217 -0.99548732 1.576
7 1.21787217 1.53514572 -0.29539298 2.096
8 2.15356054 2.02658408 -2.80713550 1.576
9 2.44873196 -0.78654517 0.69767504 1.635
10 4.96760253 -0.60405055 1.58642262 2.126
11 6.07738758 -2.53253860 2.29367714 1.576
12 5.96397190 1.49193147 1.63806505 1.576
13 1.26410053 -3.08062906 0.72286886 1.635
14 -1.27531892 -3.31602089 0.05947300 1.635
15 -2.36217403 -5.72527790 0.02912211 1.576
16 -6.18583804 -0.40436699 -2.40208219 1.172
17 -6.66824729 -0.97672342 0.80067833 1.172
18 -5.91615902 -3.55206845 -1.21122978 1.172
19 1.71799004 3.14928352 0.87973880 1.172
20 1.52170609 3.68366401 -3.21349651 1.172
21 2.30938546 -4.72859862 1.32904383 1.172
22 -1.53187946 -6.69902536 -1.25208755 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 79, 0 ) 0
2 ( 17, 0 ) 0
3 ( 13, 0 ) 0
4 ( 53, 0 ) 0
5 ( 54, 0 ) 0
6 ( 56, 0 ) 0
7 ( 36, 0 ) 0
8 ( 59, 0 ) 0
9 ( 8, 0 ) 0
10 ( 59, 0 ) 0
11 ( 62, 0 ) 0
12 ( 60, 0 ) 0
13 ( 39, 0 ) 0
14 ( 29, 0 ) 0
15 ( 67, 0 ) 0
16 ( 31, 0 ) 0
17 ( 30, 0 ) 0
18 ( 28, 0 ) 0
19 ( 31, 0 ) 0
20 ( 49, 0 ) 0
21 ( 58, 0 ) 0
22 ( 67, 0 ) 0
number of -cosmo- surface points = 985
molecular surface = 211.530 angstrom**2
molecular volume = 122.704 angstrom**3
G(cav/disp) = 1.918 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 6.000 1.635
3 6.000 1.635
4 7.000 2.126
5 8.000 1.576
6 8.000 1.576
7 6.000 2.096
8 8.000 1.576
9 6.000 1.635
10 7.000 2.126
11 8.000 1.576
12 8.000 1.576
13 6.000 1.635
14 6.000 1.635
15 8.000 1.576
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
22 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 22
No. of electrons : 112
Alpha electrons : 56
Beta electrons : 56
Charge : -1
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: 475
number of shells: 207
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 16.0 434
N 0.65 49 17.0 434
O 0.60 49 19.0 434
H 0.35 45 17.0 434
Grid pruning is: on
Number of quadrature shells: 1050
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 6 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 9.45707E-07
Largest S eigenvalue : 7.75125E-06
!! The overlap matrix has 6 vectors deemed linearly dependent with
eigenvalues:
9.46D-07 1.47D-06 1.60D-06 3.09D-06 5.09D-06 7.75D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -824.46520260
Renormalizing density from 111.00 to 112
Non-variational initial energy
------------------------------
Total energy = -837.680810
1-e energy = -3234.350266
2-e energy = 1351.556802
HOMO = 0.017044
LUMO = 0.106090
Time after variat. SCF: 14.8
Time prior to 1st pass: 14.8
Grid integrated density: 111.995361497361
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243518
Stack Space remaining (MW): 62.26 62256036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -830.5132695638 -1.88D+03 1.24D+01 6.26D+00 25.2
Grid integrated density: 111.999832525193
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -827.5431161733 2.97D+00 1.74D+00 2.15D+01 37.4
Grid integrated density: 111.999840700536
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -829.2398843804 -1.70D+00 1.92D+00 7.71D+00 49.9
Grid integrated density: 111.999865024086
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -829.9174978989 -6.78D-01 2.02D+00 4.46D+00 61.8
d= 0,ls=0.5,diis 5 -830.2730841785 -3.56D-01 2.17D+00 3.21D+00 74.5
d= 0,ls=0.5,diis 6 -830.6214637985 -3.48D-01 2.44D+00 1.90D+00 86.9
d= 0,ls=0.5,diis 7 -830.9846536191 -3.63D-01 2.01D+00 8.09D-01 100.0
d= 0,ls=0.5,diis 8 -831.2677037057 -2.83D-01 1.21D+00 4.28D-01 112.4
d= 0,ls=0.5,diis 9 -831.4305322035 -1.63D-01 6.54D-01 2.32D-01 124.7
d= 0,ls=0.5,diis 10 -831.5219351638 -9.14D-02 3.08D-01 8.75D-02 136.4
Resetting Diis
d= 0,ls=0.5,diis 11 -831.5669939739 -4.51D-02 1.48D-01 4.09D-02 148.1
d= 0,ls=0.5,diis 12 -831.5864967507 -1.95D-02 7.34D-02 2.60D-02 159.8
d= 0,ls=0.5,diis 13 -831.6012030737 -1.47D-02 3.80D-02 1.31D-02 171.6
d= 0,ls=0.5,diis 14 -831.6088898814 -7.69D-03 2.07D-02 8.96D-03 182.9
d= 0,ls=0.5,diis 15 -831.6131806453 -4.29D-03 1.12D-02 3.67D-03 193.9
d= 0,ls=0.5,diis 16 -831.6153561336 -2.18D-03 6.53D-03 1.82D-03 205.1
d= 0,ls=0.5,diis 17 -831.6166043217 -1.25D-03 4.14D-03 1.02D-03 216.1
d= 0,ls=0.5,diis 18 -831.6173153201 -7.11D-04 2.62D-03 5.59D-04 227.3
d= 0,ls=0.5,diis 19 -831.6177116091 -3.96D-04 1.68D-03 3.02D-04 238.2
d= 0,ls=0.5,diis 20 -831.6179315705 -2.20D-04 1.02D-03 1.69D-04 249.2
d= 0,ls=0.5,diis 21 -831.6180500690 -1.18D-04 6.30D-04 8.85D-05 260.1
d= 0,ls=0.5,diis 22 -831.6181150708 -6.50D-05 4.05D-04 4.86D-05 271.0
d= 0,ls=0.5,diis 23 -831.6181504993 -3.54D-05 2.70D-04 2.67D-05 281.9
d= 0,ls=0.5,diis 24 -831.6181699815 -1.95D-05 1.86D-04 1.48D-05 293.0
d= 0,ls=0.5,diis 25 -831.6181806530 -1.07D-05 1.33D-04 8.24D-06 303.8
d= 0,ls=0.5,diis 26 -831.6181864933 -5.84D-06 9.39D-05 4.44D-06 314.9
d= 0,ls=0.5,diis 27 -831.6181896566 -3.16D-06 6.78D-05 2.37D-06 325.8
d= 0,ls=0.5,diis 28 -831.6181913297 -1.67D-06 4.87D-05 1.28D-06 337.1
d= 0,ls=0.5,diis 29 -831.6181922538 -9.24D-07 3.53D-05 6.92D-07 348.2
d= 0,ls=0.5,diis 30 -831.6181927478 -4.94D-07 2.55D-05 3.71D-07 359.4
d= 0,ls=0.5,diis 31 -831.6181930165 -2.69D-07 1.84D-05 2.00D-07 370.1
d= 0,ls=0.5,diis 32 -831.6181931608 -1.44D-07 1.33D-05 1.11D-07 381.0
d= 0,ls=0.5,diis 33 -831.6181932622 -1.01D-07 9.57D-06 6.14D-08 392.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62239550
Stack Space remaining (MW): 62.26 62256036
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -831.7075067067 -8.93D-02 1.44D-03 1.75D-02 414.1
d= 0,ls=0.5,diis 2 -831.7119370250 -4.43D-03 7.82D-04 4.36D-03 425.6
d= 0,ls=0.5,diis 3 -831.7132121088 -1.28D-03 4.28D-04 1.60D-03 437.9
d= 0,ls=0.5,diis 4 -831.7137665595 -5.54D-04 2.25D-04 4.96D-04 449.9
d= 0,ls=0.5,diis 5 -831.7140244499 -2.58D-04 1.18D-04 2.20D-04 461.5
d= 0,ls=0.5,diis 6 -831.7141587282 -1.34D-04 6.22D-05 1.11D-04 473.8
d= 0,ls=0.5,diis 7 -831.7142334639 -7.47D-05 3.73D-05 5.51D-05 485.6
d= 0,ls=0.5,diis 8 -831.7142743114 -4.08D-05 2.46D-05 3.09D-05 496.9
d= 0,ls=0.5,diis 9 -831.7142953144 -2.10D-05 1.84D-05 1.76D-05 509.2
d= 0,ls=0.5,diis 10 -831.7143061028 -1.08D-05 1.32D-05 1.00D-05 521.1
d= 0,ls=0.5,diis 11 -831.7143114070 -5.30D-06 9.94D-06 4.54D-06 532.8
d= 0,ls=0.5,diis 12 -831.7143136765 -2.27D-06 7.57D-06 3.77D-06 544.6
d= 0,ls=0.5,diis 13 -831.7143148822 -1.21D-06 5.77D-06 2.21D-06 556.4
d= 0,ls=0.5,diis 14 -831.7143155059 -6.24D-07 4.32D-06 1.18D-06 568.4
Total DFT energy = -831.714315827367
One electron energy = -3244.740977970930
Coulomb energy = 1458.448810989440
Exchange-Corr. energy = -105.945722525445
Nuclear repulsion energy = 1045.112654365845
COSMO energy = 15.410919313724
Numeric. integr. density = 111.999977235251
Total iterative time = 565.0s
COSMO solvation results
-----------------------
gas phase energy = -831.618193304821
sol phase energy = -831.714315827367
(electrostatic) solvation energy = 0.096122522546 ( 60.32 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.965531D+01
MO Center= 3.2D+00, 7.9D-01, 8.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.552846 12 O s 299 0.469484 12 O s
Vector 2 Occ=2.000000D+00 E=-1.964999D+01
MO Center= 3.2D+00, -1.3D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 0.552849 11 O s 272 0.469482 11 O s
Vector 3 Occ=2.000000D+00 E=-1.964467D+01
MO Center= -1.2D+00, -3.0D+00, 1.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.552876 15 O s 380 0.469436 15 O s
Vector 4 Occ=2.000000D+00 E=-1.964253D+01
MO Center= -9.3D-01, 2.9D+00, -5.3D-01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.552609 6 O s 137 0.469278 6 O s
Vector 5 Occ=2.000000D+00 E=-1.964199D+01
MO Center= -2.8D+00, 1.8D+00, -1.4D-01, r^2= 1.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.552606 5 O s 110 0.469275 5 O s
Vector 6 Occ=2.000000D+00 E=-1.963041D+01
MO Center= 1.1D+00, 1.1D+00, -1.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 0.552872 8 O s 191 0.469446 8 O s
Vector 7 Occ=2.000000D+00 E=-1.499292D+01
MO Center= 2.6D+00, -3.2D-01, 8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.558939 10 N s 245 0.465799 10 N s
Vector 8 Occ=2.000000D+00 E=-1.498196D+01
MO Center= -1.6D+00, 1.8D+00, -2.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.558941 4 N s 83 0.465801 4 N s
Vector 9 Occ=2.000000D+00 E=-1.061250D+01
MO Center= 6.4D-01, 8.1D-01, -1.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
163 0.564204 7 C s 164 0.463516 7 C s
Vector 10 Occ=2.000000D+00 E=-1.059764D+01
MO Center= -6.8D-01, -1.8D+00, 3.1D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 0.563876 14 C s 353 0.463338 14 C s
Vector 11 Occ=2.000000D+00 E=-1.058487D+01
MO Center= 1.3D+00, -4.2D-01, 3.7D-01, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.563743 9 C s 218 0.463284 9 C s
Vector 12 Occ=2.000000D+00 E=-1.058436D+01
MO Center= -1.4D+00, -5.8D-01, -1.8D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.551577 2 C s 29 0.453340 2 C s
55 0.116459 3 C s 56 0.095717 3 C s
Vector 13 Occ=2.000000D+00 E=-1.058251D+01
MO Center= -8.7D-01, 5.7D-01, -1.5D-01, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551951 3 C s 56 0.453566 3 C s
28 -0.116557 2 C s 29 -0.095758 2 C s
Vector 14 Occ=2.000000D+00 E=-1.056889D+01
MO Center= 6.7D-01, -1.6D+00, 3.8D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.563750 13 C s 326 0.463391 13 C s
Vector 15 Occ=2.000000D+00 E=-1.053305D+01
MO Center= -2.9D+00, -8.3D-01, -4.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.564106 1 C s 2 0.463589 1 C s
Vector 16 Occ=2.000000D+00 E=-1.358397D+00
MO Center= 2.9D+00, -2.7D-01, 9.3D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.401204 10 N s 303 0.274075 12 O s
276 0.257685 11 O s 307 0.198281 12 O s
280 0.189196 11 O s 257 0.183806 10 N s
253 0.162422 10 N s 245 -0.143916 10 N s
14 -0.118870 1 C s 299 -0.097770 12 O s
Vector 17 Occ=2.000000D+00 E=-1.343855D+00
MO Center= -1.7D+00, 2.1D+00, -3.0D-01, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.399555 4 N s 114 0.267253 5 O s
141 0.261629 6 O s 118 0.198942 5 O s
145 0.191983 6 O s 95 0.180478 4 N s
91 0.169068 4 N s 83 -0.143466 4 N s
110 -0.095486 5 O s 137 -0.093510 6 O s
Vector 18 Occ=2.000000D+00 E=-1.170956D+00
MO Center= -1.0D+00, -2.8D+00, -5.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 0.502082 15 O s 388 0.422965 15 O s
380 -0.177208 15 O s 357 0.163131 14 C s
379 -0.107795 15 O s 64 0.100101 3 C s
363 0.088967 14 C py 466 0.085767 22 H s
334 -0.083317 13 C s 38 -0.081012 2 C px
Vector 19 Occ=2.000000D+00 E=-1.169969D+00
MO Center= 2.8D+00, -2.9D-01, 8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 0.357463 11 O s 303 -0.340980 12 O s
280 0.309972 11 O s 307 -0.297186 12 O s
251 -0.192633 10 N py 247 -0.132387 10 N py
272 -0.126044 11 O s 299 0.120126 12 O s
284 -0.102698 11 O s 195 -0.100669 8 O s
Vector 20 Occ=2.000000D+00 E=-1.159819D+00
MO Center= -4.0D-01, 1.6D+00, -6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.325599 8 O s 114 -0.270726 5 O s
199 0.272027 8 O s 141 0.250418 6 O s
118 -0.234165 5 O s 145 0.218190 6 O s
88 0.128290 4 N px 168 0.118544 7 C s
191 -0.115052 8 O s 110 0.095418 5 O s
Vector 21 Occ=2.000000D+00 E=-1.148405D+00
MO Center= -2.5D-01, 1.6D+00, -8.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 0.367310 8 O s 199 0.310037 8 O s
141 -0.263721 6 O s 114 0.237424 5 O s
145 -0.232293 6 O s 118 0.210307 5 O s
191 -0.129644 8 O s 88 -0.115371 4 N px
168 0.114477 7 C s 137 0.092875 6 O s
Vector 22 Occ=2.000000D+00 E=-9.870050D-01
MO Center= 3.2D-03, -2.4D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.217482 9 C s 60 0.212798 3 C s
33 0.193570 2 C s 330 0.181181 13 C s
226 0.137354 9 C s 357 0.134654 14 C s
168 0.129782 7 C s 64 0.127958 3 C s
195 -0.121254 8 O s 257 -0.117319 10 N s
Vector 23 Occ=2.000000D+00 E=-9.389916D-01
MO Center= 2.6D-01, 5.4D-02, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.246586 9 C s 60 -0.213983 3 C s
95 0.194363 4 N s 257 -0.185922 10 N s
33 -0.167592 2 C s 226 0.150561 9 C s
330 0.146484 13 C s 64 -0.135401 3 C s
250 -0.127484 10 N px 253 0.127082 10 N s
Vector 24 Occ=2.000000D+00 E=-8.876161D-01
MO Center= -8.0D-01, -1.6D-01, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.214812 14 C s 33 0.199018 2 C s
91 -0.155688 4 N s 87 -0.150512 4 N s
37 0.145911 2 C s 145 0.144349 6 O s
60 -0.140849 3 C s 6 0.137477 1 C s
95 0.136303 4 N s 141 0.136385 6 O s
Vector 25 Occ=2.000000D+00 E=-8.395795D-01
MO Center= -4.4D-01, -8.2D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.279392 1 C s 6 0.263862 1 C s
330 -0.217862 13 C s 10 0.186992 1 C s
253 0.183601 10 N s 249 0.169238 10 N s
334 -0.153989 13 C s 307 -0.136148 12 O s
33 0.134276 2 C s 41 -0.134510 2 C s
Vector 26 Occ=2.000000D+00 E=-8.007193D-01
MO Center= 3.0D-01, 5.4D-01, -9.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
168 0.315576 7 C s 172 0.254251 7 C s
91 -0.181501 4 N s 87 -0.177211 4 N s
330 -0.152763 13 C s 118 0.145783 5 O s
114 0.130862 5 O s 195 -0.123054 8 O s
164 -0.120384 7 C s 199 -0.119512 8 O s
Vector 27 Occ=2.000000D+00 E=-7.528372D-01
MO Center= -8.4D-01, -7.9D-01, 3.8D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.269951 1 C s 10 0.216207 1 C s
330 0.186286 13 C s 14 0.173924 1 C s
33 -0.163346 2 C s 249 -0.163344 10 N s
253 -0.155916 10 N s 307 0.139303 12 O s
357 -0.138808 14 C s 37 -0.124545 2 C s
Vector 28 Occ=2.000000D+00 E=-7.029698D-01
MO Center= -7.4D-01, -5.5D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.209915 14 C s 145 -0.172118 6 O s
386 0.160011 15 O py 87 0.153358 4 N s
91 0.151624 4 N s 60 -0.143953 3 C s
141 -0.143494 6 O s 35 -0.130330 2 C py
168 0.122665 7 C s 172 0.119074 7 C s
Vector 29 Occ=2.000000D+00 E=-6.768763D-01
MO Center= 4.5D-01, 3.9D-01, 2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 0.195094 5 O s 280 -0.194895 11 O s
307 -0.185529 12 O s 249 0.169722 10 N s
253 0.163297 10 N s 114 0.162421 5 O s
276 -0.161581 11 O s 303 -0.153254 12 O s
91 -0.150652 4 N s 87 -0.147392 4 N s
Vector 30 Occ=2.000000D+00 E=-6.588287D-01
MO Center= 7.4D-01, 3.2D-01, 2.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.176472 12 O s 250 -0.168645 10 N px
14 0.162516 1 C s 280 0.162244 11 O s
118 0.156403 5 O s 145 0.141765 6 O s
303 0.140409 12 O s 305 0.138145 12 O py
276 0.133172 11 O s 114 0.129661 5 O s
Vector 31 Occ=2.000000D+00 E=-6.285622D-01
MO Center= 1.7D+00, 1.3D-01, 3.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 0.248117 10 N pz 14 -0.194075 1 C s
248 0.156942 10 N pz 256 0.153834 10 N pz
306 0.140979 12 O pz 42 -0.119672 2 C px
279 0.115534 11 O pz 310 0.110388 12 O pz
197 0.095962 8 O py 302 0.093464 12 O pz
Vector 32 Occ=2.000000D+00 E=-6.177016D-01
MO Center= 1.4D+00, -2.2D-01, 5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188297 11 O s 251 0.183518 10 N py
307 -0.169573 12 O s 259 -0.146513 10 N py
276 0.138368 11 O s 304 -0.132715 12 O px
303 -0.125960 12 O s 14 -0.124390 1 C s
279 0.118386 11 O pz 247 0.115135 10 N py
Vector 33 Occ=2.000000D+00 E=-6.137502D-01
MO Center= -1.0D+00, 1.5D+00, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
90 0.288537 4 N pz 86 0.182698 4 N pz
94 0.181997 4 N pz 117 0.153715 5 O pz
144 0.143546 6 O pz 121 0.122046 5 O pz
14 -0.120468 1 C s 148 0.115218 6 O pz
113 0.101884 5 O pz 140 0.095222 6 O pz
Vector 34 Occ=2.000000D+00 E=-6.035881D-01
MO Center= -5.8D-02, 8.6D-01, -4.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 0.220953 6 O s 14 -0.160182 1 C s
118 -0.159658 5 O s 141 0.159927 6 O s
143 0.155337 6 O py 280 -0.143412 11 O s
88 -0.135062 4 N px 89 -0.122956 4 N py
115 0.122892 5 O px 96 0.116931 4 N px
Vector 35 Occ=2.000000D+00 E=-5.994970D-01
MO Center= 7.9D-01, -3.6D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.173705 9 C s 332 0.145006 13 C py
307 -0.134437 12 O s 251 0.129175 10 N py
305 -0.117865 12 O py 280 0.113502 11 O s
334 -0.111279 13 C s 226 0.109558 9 C s
170 -0.107578 7 C py 223 -0.104066 9 C px
Vector 36 Occ=2.000000D+00 E=-5.867560D-01
MO Center= 1.1D-01, 1.2D+00, -5.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
197 0.205318 8 O py 118 -0.162892 5 O s
88 -0.150922 4 N px 201 0.148750 8 O py
193 0.140332 8 O py 115 0.133547 5 O px
447 0.133048 20 H s 199 -0.127187 8 O s
171 0.122820 7 C pz 114 -0.110358 5 O s
Vector 37 Occ=2.000000D+00 E=-5.781964D-01
MO Center= -5.4D-01, -1.0D+00, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.160962 15 O pz 60 0.141526 3 C s
386 0.136027 15 O py 64 0.130648 3 C s
359 -0.129873 14 C py 35 0.125425 2 C py
391 0.123308 15 O pz 89 0.118521 4 N py
467 -0.114925 22 H s 357 -0.113784 14 C s
Vector 38 Occ=2.000000D+00 E=-5.658468D-01
MO Center= 1.3D-01, -7.2D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 0.157764 13 C px 14 0.150537 1 C s
33 0.131831 2 C s 37 0.126167 2 C s
170 0.114657 7 C py 457 0.113230 21 H s
42 0.112493 2 C px 198 0.111056 8 O pz
307 -0.110193 12 O s 358 -0.109500 14 C px
Vector 39 Occ=2.000000D+00 E=-5.467624D-01
MO Center= -3.7D-01, 3.6D-01, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.152366 7 C px 61 -0.127232 3 C px
171 0.120713 7 C pz 196 0.110996 8 O px
165 0.099194 7 C px 143 -0.097902 6 O py
200 0.097049 8 O px 115 -0.094492 5 O px
88 0.093711 4 N px 145 -0.093428 6 O s
Vector 40 Occ=2.000000D+00 E=-5.151101D-01
MO Center= -1.1D+00, -1.9D+00, -2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 0.181799 15 O s 387 0.165884 15 O pz
386 -0.153690 15 O py 385 -0.148928 15 O px
359 0.143126 14 C py 391 0.142503 15 O pz
390 -0.130494 15 O py 14 -0.128507 1 C s
360 0.122987 14 C pz 389 -0.122008 15 O px
Vector 41 Occ=2.000000D+00 E=-4.903775D-01
MO Center= 2.8D-02, -1.7D-01, -5.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 0.172304 8 O pz 199 -0.150144 8 O s
202 0.150406 8 O pz 332 0.143138 13 C py
196 -0.130137 8 O px 8 0.125090 1 C py
171 -0.122573 7 C pz 224 -0.118372 9 C py
194 0.115633 8 O pz 200 -0.111457 8 O px
Vector 42 Occ=2.000000D+00 E=-4.823280D-01
MO Center= -2.4D+00, -8.7D-01, -3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244099 1 C pz 417 0.169114 17 H s
5 0.167461 1 C pz 13 0.165653 1 C pz
407 -0.132429 16 H s 416 0.122083 17 H s
385 0.118442 15 O px 388 -0.104150 15 O s
389 0.100811 15 O px 406 -0.096854 16 H s
Vector 43 Occ=2.000000D+00 E=-4.635465D-01
MO Center= -1.1D+00, -7.0D-01, -2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.195207 1 C px 34 -0.184605 2 C px
196 -0.144350 8 O px 200 -0.132098 8 O px
3 0.130804 1 C px 387 0.127661 15 O pz
38 -0.122951 2 C px 30 -0.119401 2 C px
391 0.118792 15 O pz 14 0.116889 1 C s
Vector 44 Occ=2.000000D+00 E=-4.524923D-01
MO Center= -1.7D+00, -3.7D-01, -5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.210989 1 C py 427 -0.158574 18 H s
12 0.157658 1 C py 4 0.144247 1 C py
407 0.132378 16 H s 426 -0.122332 18 H s
35 -0.111693 2 C py 197 -0.111675 8 O py
198 -0.109788 8 O pz 199 0.101503 8 O s
Vector 45 Occ=2.000000D+00 E=-4.357503D-01
MO Center= 6.6D-02, -4.6D-02, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 0.156665 9 C py 332 -0.152535 13 C py
199 -0.144397 8 O s 170 -0.137719 7 C py
196 -0.120210 8 O px 457 0.115218 21 H s
197 0.113457 8 O py 116 -0.108087 5 O py
174 -0.108080 7 C py 200 -0.107391 8 O px
Vector 46 Occ=2.000000D+00 E=-4.153267D-01
MO Center= 1.8D-01, -1.3D+00, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.231030 15 O px 389 0.216419 15 O px
304 0.184488 12 O px 308 0.173491 12 O px
381 0.158367 15 O px 362 -0.146451 14 C px
226 0.143881 9 C s 300 0.127082 12 O px
333 0.114444 13 C pz 277 0.106095 11 O px
Vector 47 Occ=2.000000D+00 E=-3.989444D-01
MO Center= 1.4D+00, -3.3D-01, 5.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.236527 11 O px 281 0.225345 11 O px
273 0.163703 11 O px 304 0.160173 12 O px
257 0.154164 10 N s 308 0.148258 12 O px
231 -0.143285 9 C px 385 -0.138755 15 O px
389 -0.130499 15 O px 14 -0.116615 1 C s
Vector 48 Occ=2.000000D+00 E=-3.945292D-01
MO Center= -1.8D-01, 9.9D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.196115 6 O px 146 0.196193 6 O px
143 -0.167035 6 O py 147 -0.157353 6 O py
138 0.135037 6 O px 64 -0.132045 3 C s
306 0.130967 12 O pz 310 0.126094 12 O pz
139 -0.115750 6 O py 95 -0.104720 4 N s
Vector 49 Occ=2.000000D+00 E=-3.879108D-01
MO Center= -3.0D-01, -6.4D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 0.170321 15 O pz 391 0.164088 15 O pz
95 0.158854 4 N s 196 0.138228 8 O px
200 0.137667 8 O px 116 0.129899 5 O py
120 0.130005 5 O py 225 -0.128187 9 C pz
333 -0.122189 13 C pz 383 0.116164 15 O pz
Vector 50 Occ=2.000000D+00 E=-3.874596D-01
MO Center= 2.5D+00, -1.1D-01, 7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.287404 11 O pz 283 0.275858 11 O pz
306 -0.231284 12 O pz 310 -0.220731 12 O pz
275 0.194589 11 O pz 302 -0.155784 12 O pz
304 0.132000 12 O px 308 0.125561 12 O px
70 0.098136 3 C py 142 0.097200 6 O px
Vector 51 Occ=2.000000D+00 E=-3.803388D-01
MO Center= 2.4D+00, -2.1D-01, 8.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 -0.228588 12 O px 304 -0.223812 12 O px
278 0.215138 11 O py 282 0.192149 11 O py
281 0.184900 11 O px 277 0.179059 11 O px
305 0.170314 12 O py 300 -0.151557 12 O px
274 0.149430 11 O py 309 0.148893 12 O py
Vector 52 Occ=2.000000D+00 E=-3.771197D-01
MO Center= -1.5D+00, 2.1D+00, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 -0.295346 6 O pz 148 -0.287618 6 O pz
117 0.283174 5 O pz 121 0.274743 5 O pz
140 -0.199996 6 O pz 113 0.191627 5 O pz
14 -0.096851 1 C s 64 0.079281 3 C s
69 -0.076012 3 C px 200 0.072009 8 O px
Vector 53 Occ=2.000000D+00 E=-3.664318D-01
MO Center= -1.1D+00, 1.3D+00, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
142 0.251098 6 O px 146 0.241166 6 O px
120 0.238588 5 O py 116 0.237041 5 O py
138 0.173352 6 O px 112 0.162325 5 O py
172 -0.136009 7 C s 196 0.108265 8 O px
200 0.106462 8 O px 147 -0.103738 6 O py
Vector 54 Occ=2.000000D+00 E=-3.648215D-01
MO Center= -3.9D-02, 9.6D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 0.226213 5 O py 120 0.226696 5 O py
200 -0.219010 8 O px 196 -0.210136 8 O px
112 0.155163 5 O py 173 0.149516 7 C px
61 -0.143624 3 C px 192 -0.144134 8 O px
169 0.126774 7 C px 277 -0.116341 11 O px
Vector 55 Occ=2.000000D+00 E=-3.281981D-01
MO Center= -3.2D-01, -9.0D-02, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.216432 3 C pz 67 0.197845 3 C pz
36 0.181669 2 C pz 225 -0.163152 9 C pz
229 -0.150163 9 C pz 40 0.145826 2 C pz
333 -0.139617 13 C pz 59 0.138644 3 C pz
32 0.114088 2 C pz 337 -0.114292 13 C pz
Vector 56 Occ=2.000000D+00 E=-2.390211D-01
MO Center= -6.5D-02, -2.5D-01, 7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 0.231269 14 C pz 360 0.214348 14 C pz
67 -0.207528 3 C pz 229 -0.192353 9 C pz
63 -0.184128 3 C pz 225 -0.167143 9 C pz
356 0.136881 14 C pz 121 0.123581 5 O pz
59 -0.119176 3 C pz 117 0.112035 5 O pz
Vector 57 Occ=0.000000D+00 E=-7.523322D-02
MO Center= 3.9D-01, -3.1D-02, 2.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.437083 1 C s 40 0.227866 2 C pz
256 0.220147 10 N pz 337 -0.218304 13 C pz
42 0.203273 2 C px 94 -0.203515 4 N pz
177 0.190692 7 C px 252 0.185683 10 N pz
341 -0.180960 13 C pz 36 0.179974 2 C pz
Vector 58 Occ=0.000000D+00 E=-1.488944D-02
MO Center= 2.5D-01, 7.2D-01, -5.3D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.191053 1 C s 179 1.043581 7 C pz
42 0.979153 2 C px 439 -0.971084 19 H s
449 0.787775 20 H s 177 0.774898 7 C px
230 -0.602291 9 C s 231 0.578154 9 C px
409 0.577501 16 H s 233 -0.564752 9 C pz
Vector 59 Occ=0.000000D+00 E=-2.777086D-03
MO Center= -9.8D-01, -1.1D+00, -4.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.825533 1 C s 439 -2.066828 19 H s
459 -2.050004 21 H s 68 1.678833 3 C s
177 1.394562 7 C px 257 1.362673 10 N s
69 1.198391 3 C px 231 -1.203628 9 C px
409 -1.179834 16 H s 42 1.168295 2 C px
Vector 60 Occ=0.000000D+00 E= 1.068537D-02
MO Center= -8.5D-02, 3.5D-01, -2.8D-01, r^2= 2.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.135535 1 C s 439 3.926026 19 H s
41 -3.867077 2 C s 230 -3.793402 9 C s
42 3.482380 2 C px 176 -3.160710 7 C s
178 -3.149897 7 C py 232 -1.845313 9 C py
43 1.794933 2 C py 429 -1.742743 18 H s
Vector 61 Occ=0.000000D+00 E= 1.433285D-02
MO Center= -9.5D-01, -1.9D+00, -5.5D-02, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.078077 1 C s 41 -4.567269 2 C s
459 4.536710 21 H s 230 -3.608105 9 C s
340 3.002346 13 C py 69 2.886658 3 C px
231 2.727189 9 C px 339 -2.605907 13 C px
176 -2.017834 7 C s 409 -1.990972 16 H s
Vector 62 Occ=0.000000D+00 E= 2.467821D-02
MO Center= -1.3D+00, 2.3D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.862714 1 C s 419 -2.922362 17 H s
179 2.342398 7 C pz 449 1.951191 20 H s
409 1.716231 16 H s 439 -1.650231 19 H s
230 -1.614600 9 C s 41 -1.518033 2 C s
177 1.490537 7 C px 17 1.228638 1 C pz
Vector 63 Occ=0.000000D+00 E= 3.441939D-02
MO Center= -4.7D-01, -1.3D+00, -1.3D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
459 -4.370135 21 H s 439 4.131324 19 H s
14 3.327943 1 C s 340 -2.832742 13 C py
429 2.546535 18 H s 257 2.503142 10 N s
178 -2.465737 7 C py 409 -2.471154 16 H s
231 -2.105713 9 C px 339 1.844398 13 C px
Vector 64 Occ=0.000000D+00 E= 4.198872D-02
MO Center= -1.3D+00, 8.9D-01, -5.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.389777 1 C s 409 -3.253849 16 H s
177 3.025534 7 C px 439 -3.007477 19 H s
42 2.835941 2 C px 179 2.819956 7 C pz
419 2.663989 17 H s 41 -2.221564 2 C s
449 2.228576 20 H s 230 -2.185570 9 C s
Vector 65 Occ=0.000000D+00 E= 4.572029D-02
MO Center= -1.6D+00, -1.2D+00, -4.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.261970 3 C py 95 -5.216538 4 N s
14 4.879780 1 C s 429 -4.718660 18 H s
231 -2.291839 9 C px 68 1.971826 3 C s
41 -1.863403 2 C s 230 -1.747939 9 C s
469 1.636928 22 H s 367 1.605211 14 C py
Vector 66 Occ=0.000000D+00 E= 5.393741D-02
MO Center= 1.3D+00, -6.4D-01, -9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 -8.437963 10 N s 14 7.971690 1 C s
231 7.799569 9 C px 69 4.281776 3 C px
70 3.667181 3 C py 95 -3.458564 4 N s
459 -3.252217 21 H s 68 3.050421 3 C s
233 2.636973 9 C pz 42 2.619826 2 C px
Vector 67 Occ=0.000000D+00 E= 5.914985D-02
MO Center= -1.5D+00, -1.3D+00, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.930259 4 N s 367 4.149688 14 C py
340 -2.828361 13 C py 419 2.791920 17 H s
429 -2.791866 18 H s 14 -2.249864 1 C s
469 2.249388 22 H s 122 -1.932189 5 O s
42 1.877968 2 C px 459 -1.885905 21 H s
Vector 68 Occ=0.000000D+00 E= 6.567349D-02
MO Center= -2.0D-01, -4.2D-01, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 2.033032 18 H s 367 1.865685 14 C py
233 -1.754513 9 C pz 257 1.479973 10 N s
70 1.370587 3 C py 459 1.253648 21 H s
71 1.228482 3 C pz 419 -1.145244 17 H s
341 1.026773 13 C pz 16 0.998133 1 C py
Vector 69 Occ=0.000000D+00 E= 7.619813D-02
MO Center= -7.3D-01, -1.9D-01, -1.2D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 6.009364 3 C py 367 5.606729 14 C py
95 -5.443360 4 N s 14 -4.861326 1 C s
429 4.420274 18 H s 43 -3.289332 2 C py
409 -3.289147 16 H s 69 -2.531307 3 C px
311 2.298594 12 O s 41 2.247518 2 C s
Vector 70 Occ=0.000000D+00 E= 8.603410D-02
MO Center= -5.6D-01, -4.6D-01, -3.1D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.266490 1 C s 42 18.461927 2 C px
41 -17.636902 2 C s 230 -14.971482 9 C s
177 9.681262 7 C px 15 9.021453 1 C px
43 8.785086 2 C py 176 -8.145548 7 C s
68 6.708193 3 C s 69 6.583543 3 C px
Vector 71 Occ=0.000000D+00 E= 8.994998D-02
MO Center= -9.8D-01, -1.0D+00, -1.8D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.432459 1 C s 41 -11.050792 2 C s
230 -9.556999 9 C s 42 8.926594 2 C px
15 6.658490 1 C px 69 4.995227 3 C px
44 4.949333 2 C pz 176 -4.967376 7 C s
257 4.840551 10 N s 43 4.786340 2 C py
Vector 72 Occ=0.000000D+00 E= 9.521115D-02
MO Center= 5.7D-01, -1.2D+00, 2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 5.000596 10 N s 14 4.019325 1 C s
41 -3.874273 2 C s 44 3.475281 2 C pz
70 3.232397 3 C py 419 3.219428 17 H s
284 -3.059302 11 O s 71 -2.847598 3 C pz
367 2.809509 14 C py 149 2.722524 6 O s
Vector 73 Occ=0.000000D+00 E= 9.877875D-02
MO Center= -8.6D-01, 5.0D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.923228 3 C py 179 -2.729011 7 C pz
177 2.626379 7 C px 122 -2.248537 5 O s
429 2.116509 18 H s 16 2.046255 1 C py
178 -2.039892 7 C py 409 -2.042748 16 H s
340 -1.960016 13 C py 367 1.962939 14 C py
Vector 74 Occ=0.000000D+00 E= 1.062797D-01
MO Center= 5.0D-01, 3.5D-01, -3.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.101611 1 C s 177 8.874783 7 C px
95 -7.975469 4 N s 70 7.662922 3 C py
178 -6.633693 7 C py 230 -6.412079 9 C s
42 5.963716 2 C px 41 -5.630525 2 C s
367 5.535068 14 C py 340 -3.812887 13 C py
Vector 75 Occ=0.000000D+00 E= 1.173206D-01
MO Center= -1.1D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.992386 1 C s 42 8.901844 2 C px
177 7.984615 7 C px 41 -6.776855 2 C s
439 -6.679234 19 H s 230 -6.111835 9 C s
178 4.598157 7 C py 95 4.387227 4 N s
15 4.117751 1 C px 69 4.091487 3 C px
Vector 76 Occ=0.000000D+00 E= 1.191484D-01
MO Center= -2.5D-01, 4.4D-01, -4.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.587301 4 N s 69 6.841413 3 C px
231 6.715556 9 C px 41 -5.977891 2 C s
439 5.865427 19 H s 257 -5.647964 10 N s
14 5.459880 1 C s 176 -5.267161 7 C s
232 -4.791342 9 C py 70 -4.536467 3 C py
Vector 77 Occ=0.000000D+00 E= 1.221569D-01
MO Center= -3.7D-01, -6.5D-01, -4.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 6.508429 7 C py 14 -5.596732 1 C s
95 -4.940778 4 N s 439 -3.588315 19 H s
257 -3.526007 10 N s 340 3.438388 13 C py
409 3.352638 16 H s 367 3.094123 14 C py
42 -2.858950 2 C px 122 2.848808 5 O s
Vector 78 Occ=0.000000D+00 E= 1.291722D-01
MO Center= -8.9D-01, -7.7D-01, 3.3D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.823605 1 C s 95 -7.743544 4 N s
41 -6.791716 2 C s 230 -5.663437 9 C s
70 5.011829 3 C py 459 4.891706 21 H s
340 4.663095 13 C py 149 3.983150 6 O s
257 3.911087 10 N s 419 -3.421240 17 H s
Vector 79 Occ=0.000000D+00 E= 1.304832D-01
MO Center= -1.3D+00, -1.0D-01, -2.0D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.207808 1 C s 41 -8.351353 2 C s
42 7.612498 2 C px 429 6.089356 18 H s
230 -5.767733 9 C s 16 5.552740 1 C py
69 5.526548 3 C px 257 -4.416424 10 N s
149 4.318163 6 O s 70 4.267317 3 C py
Vector 80 Occ=0.000000D+00 E= 1.385880D-01
MO Center= -1.2D-01, -1.2D+00, 2.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.372101 10 N s 42 4.935723 2 C px
231 -4.879700 9 C px 233 4.815177 9 C pz
179 -4.389673 7 C pz 409 4.141628 16 H s
340 -4.062548 13 C py 71 3.785258 3 C pz
177 3.517743 7 C px 341 -2.996187 13 C pz
Vector 81 Occ=0.000000D+00 E= 1.430511D-01
MO Center= 2.0D-01, -6.5D-01, 5.9D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.755315 1 C s 41 -12.956114 2 C s
230 -12.260983 9 C s 42 11.482575 2 C px
177 9.486445 7 C px 176 -8.754347 7 C s
257 -7.620246 10 N s 43 7.326754 2 C py
232 -5.812709 9 C py 459 5.367090 21 H s
Vector 82 Occ=0.000000D+00 E= 1.468948D-01
MO Center= 2.2D-01, -4.8D-01, -1.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.930090 1 C s 42 18.508786 2 C px
41 -15.411324 2 C s 230 -15.081758 9 C s
44 9.942028 2 C pz 179 9.483894 7 C pz
68 9.106651 3 C s 71 -7.503464 3 C pz
95 -7.486143 4 N s 69 7.404289 3 C px
Vector 83 Occ=0.000000D+00 E= 1.522153D-01
MO Center= -3.2D-01, -6.9D-01, -2.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 5.971932 10 N py 16 5.645844 1 C py
177 -5.530687 7 C px 409 -5.313187 16 H s
311 -5.193440 12 O s 69 4.543836 3 C px
429 4.471092 18 H s 179 -4.350225 7 C pz
257 4.130103 10 N s 14 3.872097 1 C s
Vector 84 Occ=0.000000D+00 E= 1.577337D-01
MO Center= -5.7D-01, -1.2D+00, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.158916 10 N s 231 -5.932221 9 C px
341 5.722274 13 C pz 459 -5.500475 21 H s
339 4.835932 13 C px 233 -4.672823 9 C pz
419 -4.588494 17 H s 439 4.190601 19 H s
340 -3.768004 13 C py 14 3.663826 1 C s
Vector 85 Occ=0.000000D+00 E= 1.603984D-01
MO Center= -4.3D-01, -4.7D-01, -1.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.537088 1 C s 69 12.679404 3 C px
95 9.007948 4 N s 41 -7.192494 2 C s
179 -6.179653 7 C pz 15 5.082617 1 C px
340 -5.008474 13 C py 71 4.975210 3 C pz
233 4.863074 9 C pz 230 -4.815773 9 C s
Vector 86 Occ=0.000000D+00 E= 1.664240D-01
MO Center= -2.6D-01, -4.1D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 8.928427 2 C px 366 -7.532747 14 C px
339 7.375427 13 C px 231 -6.984890 9 C px
69 -6.879106 3 C px 43 6.053474 2 C py
177 5.795870 7 C px 367 -4.938407 14 C py
429 -4.755566 18 H s 95 -4.612384 4 N s
Vector 87 Occ=0.000000D+00 E= 1.776322D-01
MO Center= -7.9D-01, -1.4D-01, -7.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.823794 1 C s 44 -8.725228 2 C pz
42 8.459998 2 C px 259 8.189539 10 N py
232 -7.876921 9 C py 71 7.783500 3 C pz
311 -6.622798 12 O s 41 -6.222875 2 C s
176 -5.623602 7 C s 230 -5.431240 9 C s
Vector 88 Occ=0.000000D+00 E= 1.800321D-01
MO Center= -9.5D-01, -7.5D-01, -3.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
429 5.563599 18 H s 69 4.470125 3 C px
367 -4.138854 14 C py 122 3.668493 5 O s
16 3.570362 1 C py 368 -3.496989 14 C pz
231 3.361780 9 C px 95 -3.189239 4 N s
179 -3.088924 7 C pz 15 3.031285 1 C px
Vector 89 Occ=0.000000D+00 E= 1.855621D-01
MO Center= -5.4D-01, 3.9D-02, 2.0D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.786997 1 C s 95 -9.255055 4 N s
96 -9.142428 4 N px 259 9.014540 10 N py
149 8.841412 6 O s 41 -7.585212 2 C s
69 7.105296 3 C px 70 7.032824 3 C py
177 -6.859945 7 C px 232 -6.364517 9 C py
Vector 90 Occ=0.000000D+00 E= 1.870241D-01
MO Center= -3.6D-01, -5.4D-01, -4.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 8.915076 3 C py 366 -8.333322 14 C px
42 7.294297 2 C px 14 6.767192 1 C s
339 5.652284 13 C px 231 -5.532248 9 C px
44 5.156782 2 C pz 43 -5.086108 2 C py
178 -4.363925 7 C py 41 -4.115168 2 C s
Vector 91 Occ=0.000000D+00 E= 1.925311D-01
MO Center= -1.2D+00, -6.0D-01, -9.7D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.472023 1 C s 70 12.437834 3 C py
42 11.442683 2 C px 41 -9.007122 2 C s
230 -9.022774 9 C s 257 -7.819123 10 N s
233 6.965032 9 C pz 177 6.894884 7 C px
231 6.878059 9 C px 95 -6.794368 4 N s
Vector 92 Occ=0.000000D+00 E= 2.000931D-01
MO Center= -4.8D-01, -7.2D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
367 9.965485 14 C py 340 -8.257419 13 C py
69 8.055896 3 C px 257 6.906183 10 N s
14 6.573104 1 C s 95 6.284081 4 N s
43 -5.935647 2 C py 41 -4.814691 2 C s
429 3.954181 18 H s 15 3.916452 1 C px
Vector 93 Occ=0.000000D+00 E= 2.042323D-01
MO Center= 2.6D-01, -4.4D-01, 4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.703631 1 C s 257 12.670380 10 N s
41 -10.928312 2 C s 177 8.978926 7 C px
231 -8.914521 9 C px 230 -8.340893 9 C s
70 7.562973 3 C py 42 6.009050 2 C px
15 5.615887 1 C px 179 4.898462 7 C pz
Vector 94 Occ=0.000000D+00 E= 2.128273D-01
MO Center= -6.4D-01, -7.0D-02, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.275257 1 C s 41 -10.280996 2 C s
257 10.112701 10 N s 230 -6.651597 9 C s
231 -6.499890 9 C px 69 4.761471 3 C px
176 -4.618856 7 C s 15 4.577260 1 C px
95 4.098947 4 N s 177 3.861512 7 C px
Vector 95 Occ=0.000000D+00 E= 2.189955D-01
MO Center= -1.0D+00, -3.2D-01, -2.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 41.029696 1 C s 41 -18.838677 2 C s
42 18.453905 2 C px 230 -16.729537 9 C s
70 11.191771 3 C py 95 -10.185675 4 N s
15 9.958015 1 C px 69 9.432976 3 C px
177 9.290947 7 C px 68 8.150993 3 C s
Vector 96 Occ=0.000000D+00 E= 2.225441D-01
MO Center= -1.7D-01, -1.3D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.290240 4 N s 257 -11.062682 10 N s
70 -10.407218 3 C py 231 10.004124 9 C px
69 8.189936 3 C px 177 -6.782324 7 C px
284 6.249924 11 O s 259 5.840269 10 N py
178 4.231689 7 C py 232 -3.186676 9 C py
Vector 97 Occ=0.000000D+00 E= 2.304107D-01
MO Center= -1.2D-01, -3.9D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.384210 1 C s 41 -9.996827 2 C s
43 9.303988 2 C py 230 -7.342891 9 C s
69 7.034962 3 C px 367 -6.806605 14 C py
15 5.183626 1 C px 176 -5.054563 7 C s
42 4.785048 2 C px 232 -4.805790 9 C py
Vector 98 Occ=0.000000D+00 E= 2.317199D-01
MO Center= 1.6D-01, 2.6D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
339 2.199591 13 C px 448 -2.079485 20 H s
439 -1.979099 19 H s 71 -1.864026 3 C pz
231 -1.823218 9 C px 176 1.755873 7 C s
340 -1.752497 13 C py 258 1.681085 10 N px
70 1.652739 3 C py 95 -1.594061 4 N s
Vector 99 Occ=0.000000D+00 E= 2.384042D-01
MO Center= 3.7D-02, 1.5D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.160815 1 C s 95 15.544945 4 N s
69 13.494352 3 C px 41 -10.471249 2 C s
70 -9.609963 3 C py 42 9.547247 2 C px
43 8.947380 2 C py 367 -8.768480 14 C py
257 -8.004065 10 N s 231 7.709764 9 C px
Vector 100 Occ=0.000000D+00 E= 2.422176D-01
MO Center= -4.1D-01, 3.6D-01, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.111691 1 C s 42 11.585879 2 C px
41 -10.786820 2 C s 230 -10.490630 9 C s
231 9.976142 9 C px 95 8.080717 4 N s
69 7.409634 3 C px 176 -6.808793 7 C s
339 -5.756892 13 C px 15 5.721228 1 C px
Vector 101 Occ=0.000000D+00 E= 2.461508D-01
MO Center= 4.3D-01, -8.6D-02, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
340 7.678149 13 C py 367 -6.290225 14 C py
14 -6.109783 1 C s 459 5.907874 21 H s
257 5.794304 10 N s 42 -5.282997 2 C px
178 5.118663 7 C py 231 -4.486508 9 C px
95 -4.144494 4 N s 177 -3.977506 7 C px
Vector 102 Occ=0.000000D+00 E= 2.551278D-01
MO Center= -6.5D-02, -2.7D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.070990 1 C s 42 10.668094 2 C px
41 -9.862333 2 C s 230 -8.712777 9 C s
69 8.575587 3 C px 44 7.771029 2 C pz
257 -7.211590 10 N s 95 -6.878223 4 N s
68 6.747420 3 C s 70 6.746322 3 C py
Vector 103 Occ=0.000000D+00 E= 2.641895D-01
MO Center= 5.1D-01, 2.9D-01, 3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.059078 4 N s 14 -9.130462 1 C s
70 -8.629878 3 C py 257 7.219132 10 N s
231 -6.846169 9 C px 42 -4.992812 2 C px
149 -4.826906 6 O s 367 -4.439309 14 C py
96 4.127565 4 N px 68 -3.974888 3 C s
Vector 104 Occ=0.000000D+00 E= 2.689450D-01
MO Center= 4.2D-02, -8.9D-01, -4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 6.910441 3 C px 177 -5.978081 7 C px
42 -5.279549 2 C px 367 -4.663372 14 C py
70 -4.163026 3 C py 368 -3.908123 14 C pz
179 -3.766827 7 C pz 95 3.446495 4 N s
366 3.448661 14 C px 176 3.346110 7 C s
Vector 105 Occ=0.000000D+00 E= 2.713922D-01
MO Center= -6.2D-01, 8.8D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.022774 1 C s 42 9.874421 2 C px
230 -8.796988 9 C s 41 -8.467949 2 C s
177 8.068488 7 C px 178 -6.440622 7 C py
176 -5.382719 7 C s 71 -4.260679 3 C pz
44 4.235294 2 C pz 259 -3.993344 10 N py
Vector 106 Occ=0.000000D+00 E= 2.769895D-01
MO Center= 8.4D-02, -3.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
177 9.382966 7 C px 14 8.075386 1 C s
367 -7.793440 14 C py 43 7.699714 2 C py
231 -6.867232 9 C px 71 -6.077753 3 C pz
179 5.321198 7 C pz 340 4.999138 13 C py
96 4.707945 4 N px 44 4.401906 2 C pz
Vector 107 Occ=0.000000D+00 E= 2.781805D-01
MO Center= 6.9D-02, -3.9D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 53.084236 1 C s 42 28.549426 2 C px
41 -26.287948 2 C s 230 -23.902600 9 C s
176 -12.758714 7 C s 69 12.329538 3 C px
15 11.854543 1 C px 43 11.749765 2 C py
177 11.144801 7 C px 257 9.853146 10 N s
Vector 108 Occ=0.000000D+00 E= 2.859876D-01
MO Center= 9.1D-02, 7.6D-02, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.403673 1 C s 95 -8.323321 4 N s
43 6.846013 2 C py 231 6.347137 9 C px
41 -6.144986 2 C s 230 -6.010532 9 C s
42 5.387775 2 C px 69 5.006831 3 C px
232 -4.182473 9 C py 15 3.730749 1 C px
Vector 109 Occ=0.000000D+00 E= 2.923754D-01
MO Center= 1.6D-01, -5.1D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 9.069874 2 C px 179 6.432859 7 C pz
44 6.200039 2 C pz 259 6.000205 10 N py
71 -5.464559 3 C pz 43 5.249277 2 C py
14 4.266931 1 C s 368 -4.130117 14 C pz
232 -3.913148 9 C py 230 -3.701391 9 C s
Vector 110 Occ=0.000000D+00 E= 2.986020D-01
MO Center= 3.9D-01, 1.4D-01, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 9.001727 10 N py 14 8.688216 1 C s
95 7.628010 4 N s 41 -7.274734 2 C s
232 -6.778834 9 C py 69 5.626383 3 C px
42 5.034994 2 C px 230 -4.658461 9 C s
176 -4.512939 7 C s 284 4.325151 11 O s
Vector 111 Occ=0.000000D+00 E= 3.002596D-01
MO Center= 6.7D-01, 3.0D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.091265 4 N s 231 -8.030478 9 C px
177 6.125006 7 C px 339 5.412118 13 C px
96 4.920073 4 N px 42 4.645204 2 C px
176 -4.513623 7 C s 366 -4.237021 14 C px
178 -3.900447 7 C py 70 -3.830168 3 C py
Vector 112 Occ=0.000000D+00 E= 3.073670D-01
MO Center= 2.6D-01, 7.1D-03, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.960905 1 C s 42 9.546827 2 C px
230 -9.134211 9 C s 41 -8.971582 2 C s
179 8.555313 7 C pz 367 7.345323 14 C py
259 -6.331767 10 N py 339 -6.259966 13 C px
71 -6.218458 3 C pz 231 5.644994 9 C px
Vector 113 Occ=0.000000D+00 E= 3.104797D-01
MO Center= 7.1D-01, 3.9D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 8.517229 4 N s 233 6.920746 9 C pz
179 -6.681230 7 C pz 14 5.962734 1 C s
71 5.218855 3 C pz 439 4.647194 19 H s
438 4.307910 19 H s 176 -4.197703 7 C s
41 -4.062181 2 C s 178 -3.928671 7 C py
Vector 114 Occ=0.000000D+00 E= 3.177044D-01
MO Center= -1.3D-01, -4.1D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 9.190531 2 C px 96 -7.592854 4 N px
339 6.984713 13 C px 366 -6.449467 14 C px
14 5.378981 1 C s 367 -5.025707 14 C py
43 4.708606 2 C py 149 4.507415 6 O s
459 -4.504729 21 H s 122 -4.459662 5 O s
Vector 115 Occ=0.000000D+00 E= 3.184485D-01
MO Center= -1.8D-01, 3.3D-01, 5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.501682 1 C s 42 11.434868 2 C px
230 -9.539724 9 C s 43 8.217812 2 C py
176 -7.615243 7 C s 257 7.530643 10 N s
41 -7.178415 2 C s 71 6.372476 3 C pz
177 5.286306 7 C px 98 -5.186539 4 N pz
Vector 116 Occ=0.000000D+00 E= 3.255423D-01
MO Center= -4.3D-01, 2.6D-01, -8.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.105875 1 C s 69 11.077049 3 C px
178 10.512217 7 C py 41 -8.983025 2 C s
259 7.423811 10 N py 230 -6.539181 9 C s
232 -6.489481 9 C py 42 6.178004 2 C px
311 -5.632438 12 O s 257 5.347806 10 N s
Vector 117 Occ=0.000000D+00 E= 3.306278D-01
MO Center= 2.7D-01, -1.3D+00, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.414026 1 C s 42 14.811593 2 C px
41 -13.035423 2 C s 230 -10.136810 9 C s
43 9.269742 2 C py 340 8.198194 13 C py
69 5.949690 3 C px 367 -5.879208 14 C py
176 -5.746921 7 C s 232 -5.312289 9 C py
Vector 118 Occ=0.000000D+00 E= 3.357458D-01
MO Center= 4.4D-01, 1.7D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 7.686718 4 N s 71 7.016577 3 C pz
44 -6.347175 2 C pz 177 5.595850 7 C px
43 -5.068929 2 C py 339 -5.077187 13 C px
367 4.945752 14 C py 368 4.671691 14 C pz
341 -4.521410 13 C pz 122 -3.785660 5 O s
Vector 119 Occ=0.000000D+00 E= 3.407627D-01
MO Center= 2.7D-01, -4.5D-01, 1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 15.849337 2 C px 14 11.614756 1 C s
340 -9.931322 13 C py 259 -9.217243 10 N py
177 9.160567 7 C px 44 8.921722 2 C pz
68 8.878692 3 C s 232 6.558991 9 C py
71 -6.485375 3 C pz 230 -5.869637 9 C s
Vector 120 Occ=0.000000D+00 E= 3.437221D-01
MO Center= -7.4D-01, -4.7D-01, 7.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.003672 1 C s 177 10.522760 7 C px
41 -9.346695 2 C s 230 -8.019066 9 C s
42 7.081871 2 C px 16 6.335172 1 C py
70 5.932630 3 C py 176 -4.449708 7 C s
418 -4.460102 17 H s 419 -4.275681 17 H s
Vector 121 Occ=0.000000D+00 E= 3.467531D-01
MO Center= -3.4D-01, 5.9D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 10.595985 3 C py 97 -9.545821 4 N py
43 -9.114488 2 C py 96 -8.861493 4 N px
178 -8.760450 7 C py 41 -7.999922 2 C s
122 -7.230481 5 O s 149 7.248329 6 O s
14 6.521696 1 C s 367 6.432158 14 C py
Vector 122 Occ=0.000000D+00 E= 3.528079D-01
MO Center= 2.2D-01, 6.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.312851 1 C s 42 26.052505 2 C px
230 -17.912371 9 C s 41 -16.284379 2 C s
176 -11.494497 7 C s 177 7.496935 7 C px
231 7.346101 9 C px 233 6.945325 9 C pz
68 6.852887 3 C s 232 -6.735229 9 C py
Vector 123 Occ=0.000000D+00 E= 3.539423D-01
MO Center= -6.9D-01, 9.9D-02, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.465780 1 C s 70 14.010559 3 C py
42 13.700757 2 C px 41 -13.439714 2 C s
230 -12.403489 9 C s 97 -8.053597 4 N py
231 6.930311 9 C px 340 -6.577277 13 C py
69 6.124242 3 C px 367 6.040537 14 C py
Vector 124 Occ=0.000000D+00 E= 3.602777D-01
MO Center= -1.2D+00, 8.0D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 17.918618 3 C px 14 13.108740 1 C s
177 -10.333028 7 C px 231 9.591466 9 C px
71 8.089272 3 C pz 96 -6.715584 4 N px
340 -6.446794 13 C py 98 -6.041116 4 N pz
41 -5.359054 2 C s 95 5.354545 4 N s
Vector 125 Occ=0.000000D+00 E= 3.695855D-01
MO Center= -8.2D-01, -2.4D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.166015 1 C s 42 -6.726345 2 C px
69 6.183725 3 C px 71 -5.998005 3 C pz
41 -5.653945 2 C s 339 -5.391030 13 C px
366 5.242178 14 C px 259 -5.066538 10 N py
43 4.597199 2 C py 408 -4.578914 16 H s
Vector 126 Occ=0.000000D+00 E= 3.716395D-01
MO Center= 9.8D-03, -6.9D-01, 9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.736235 1 C s 42 11.224560 2 C px
231 10.758155 9 C px 41 -10.308448 2 C s
230 -10.279123 9 C s 69 10.181554 3 C px
96 -7.017682 4 N px 340 -6.019883 13 C py
258 -5.683974 10 N px 176 -4.841753 7 C s
Vector 127 Occ=0.000000D+00 E= 3.821882D-01
MO Center= 4.7D-01, -4.4D-01, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.401730 1 C s 231 -13.930119 9 C px
70 11.633949 3 C py 257 11.470028 10 N s
177 10.885469 7 C px 258 10.122686 10 N px
41 -9.049553 2 C s 42 6.780495 2 C px
339 6.410720 13 C px 284 -6.359986 11 O s
Vector 128 Occ=0.000000D+00 E= 3.845582D-01
MO Center= 1.0D+00, 2.4D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.588359 1 C s 43 11.841880 2 C py
367 -8.305329 14 C py 70 -7.991344 3 C py
232 -7.373003 9 C py 42 6.706973 2 C px
41 -6.597871 2 C s 230 -6.354612 9 C s
448 5.700403 20 H s 179 5.489399 7 C pz
Vector 129 Occ=0.000000D+00 E= 3.918332D-01
MO Center= -6.7D-01, 4.3D-01, -9.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 14.277932 4 N s 70 -9.608135 3 C py
122 -8.779301 5 O s 96 -8.052713 4 N px
177 -7.909156 7 C px 69 5.860257 3 C px
231 5.121446 9 C px 97 4.823611 4 N py
178 4.571469 7 C py 311 -4.382154 12 O s
Vector 130 Occ=0.000000D+00 E= 4.029978D-01
MO Center= 2.3D-01, 4.6D-01, 4.6D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.526660 1 C s 43 9.752091 2 C py
339 9.483138 13 C px 42 9.280206 2 C px
97 8.651941 4 N py 259 8.055135 10 N py
367 -7.505879 14 C py 366 -7.213978 14 C px
284 7.065284 11 O s 70 -6.865918 3 C py
Vector 131 Occ=0.000000D+00 E= 4.067786D-01
MO Center= 2.4D-01, 2.6D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 19.035874 10 N s 95 16.661810 4 N s
14 -16.554959 1 C s 42 -12.272799 2 C px
231 -11.678603 9 C px 149 -9.754076 6 O s
230 8.466092 9 C s 311 -8.411167 12 O s
284 -7.116110 11 O s 68 -6.985553 3 C s
Vector 132 Occ=0.000000D+00 E= 4.233240D-01
MO Center= -1.1D+00, -1.7D+00, -2.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
392 11.756112 15 O s 42 -6.128155 2 C px
257 5.184575 10 N s 16 -5.127315 1 C py
179 -4.989548 7 C pz 95 -4.761790 4 N s
468 -4.553347 22 H s 231 -4.318629 9 C px
428 -4.056379 18 H s 429 -3.841469 18 H s
Vector 133 Occ=0.000000D+00 E= 4.294061D-01
MO Center= -2.9D-01, 7.8D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 21.224585 4 N s 14 -17.338408 1 C s
42 -17.231631 2 C px 203 15.050474 8 O s
70 -14.775193 3 C py 41 9.794241 2 C s
230 9.261668 9 C s 68 -8.267139 3 C s
149 -8.194747 6 O s 122 -8.054700 5 O s
Vector 134 Occ=0.000000D+00 E= 4.311378D-01
MO Center= -1.7D-01, 3.3D-01, -1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 12.638360 4 N s 70 -7.797320 3 C py
122 -7.485528 5 O s 367 -6.381373 14 C py
149 -6.010723 6 O s 179 -5.781968 7 C pz
43 4.120532 2 C py 97 3.891492 4 N py
64 -3.756538 3 C s 69 3.536046 3 C px
Vector 135 Occ=0.000000D+00 E= 4.402352D-01
MO Center= 1.5D+00, 4.1D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 28.216580 10 N s 95 -15.497957 4 N s
14 -13.193247 1 C s 231 -12.577073 9 C px
311 -12.260787 12 O s 284 -8.485599 11 O s
69 -7.942571 3 C px 42 -6.146871 2 C px
122 5.607873 5 O s 258 5.553706 10 N px
Vector 136 Occ=0.000000D+00 E= 4.533069D-01
MO Center= 5.4D-01, 3.2D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 22.392154 4 N s 70 -14.182634 3 C py
42 -14.072172 2 C px 14 -9.691737 1 C s
230 8.916516 9 C s 177 -8.822996 7 C px
69 7.530138 3 C px 149 -7.376001 6 O s
365 -7.174068 14 C s 122 -6.935880 5 O s
Vector 137 Occ=0.000000D+00 E= 4.563584D-01
MO Center= 1.2D-02, 6.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.892033 1 C s 69 10.881984 3 C px
41 -10.241677 2 C s 257 -10.155578 10 N s
42 9.733477 2 C px 231 9.651677 9 C px
230 -9.432177 9 C s 203 -8.330596 8 O s
70 7.920935 3 C py 311 6.455707 12 O s
Vector 138 Occ=0.000000D+00 E= 4.791064D-01
MO Center= -4.8D-01, 3.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.525347 5 O s 203 7.559516 8 O s
96 7.186527 4 N px 172 6.622923 7 C s
97 6.179313 4 N py 361 -6.122116 14 C s
149 -5.871479 6 O s 64 -5.474281 3 C s
69 -5.170291 3 C px 179 5.080992 7 C pz
Vector 139 Occ=0.000000D+00 E= 4.896051D-01
MO Center= -1.8D+00, -1.7D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.521196 1 C s 149 13.573328 6 O s
95 -11.394858 4 N s 96 -9.623846 4 N px
41 -8.790994 2 C s 69 7.527097 3 C px
230 -6.665241 9 C s 70 6.491518 3 C py
42 6.324407 2 C px 122 -5.870876 5 O s
Vector 140 Occ=0.000000D+00 E= 4.938529D-01
MO Center= -2.0D+00, -1.4D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -12.706607 6 O s 96 11.717385 4 N px
122 11.458338 5 O s 14 -9.729452 1 C s
41 6.258308 2 C s 69 -6.273218 3 C px
259 -5.522224 10 N py 97 5.361064 4 N py
284 -5.305788 11 O s 42 -5.261487 2 C px
Vector 141 Occ=0.000000D+00 E= 5.055689D-01
MO Center= 6.9D-02, -7.1D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 12.942982 10 N py 284 12.550142 11 O s
311 -11.336592 12 O s 177 -5.578095 7 C px
232 -4.466719 9 C py 178 3.979476 7 C py
334 3.996619 13 C s 69 3.278172 3 C px
231 3.099095 9 C px 71 3.068434 3 C pz
Vector 142 Occ=0.000000D+00 E= 5.218153D-01
MO Center= 1.4D-02, -5.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.125174 1 C s 231 12.205719 9 C px
311 11.388751 12 O s 42 11.175957 2 C px
257 -11.188652 10 N s 41 -10.486168 2 C s
230 -10.119406 9 C s 69 9.678442 3 C px
259 -7.676443 10 N py 122 -7.439989 5 O s
Vector 143 Occ=0.000000D+00 E= 5.409675D-01
MO Center= -2.9D-01, -3.5D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.260962 1 C s 284 6.436953 11 O s
39 6.373169 2 C py 42 6.175497 2 C px
43 4.676540 2 C py 257 -4.634330 10 N s
65 4.373046 3 C px 66 3.972683 3 C py
122 3.636473 5 O s 64 -3.348402 3 C s
Vector 144 Occ=0.000000D+00 E= 5.465360D-01
MO Center= 1.3D+00, -3.2D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.554723 1 C s 259 18.490440 10 N py
284 18.041157 11 O s 311 -17.806141 12 O s
41 -10.177934 2 C s 42 8.474447 2 C px
232 -7.828180 9 C py 230 -7.187210 9 C s
231 6.121871 9 C px 340 5.925205 13 C py
Vector 145 Occ=0.000000D+00 E= 5.579040D-01
MO Center= -3.2D-01, 3.8D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.532997 1 C s 149 -8.556276 6 O s
284 -6.276907 11 O s 228 5.732660 9 C py
41 -4.627888 2 C s 259 -4.398496 10 N py
69 4.075415 3 C px 95 4.090162 4 N s
334 4.050599 13 C s 42 3.982324 2 C px
Vector 146 Occ=0.000000D+00 E= 5.641023D-01
MO Center= -3.8D-01, -7.6D-01, 9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 11.637242 5 O s 14 8.029589 1 C s
149 -7.625890 6 O s 311 7.502712 12 O s
96 7.008675 4 N px 259 -6.150069 10 N py
284 -5.519262 11 O s 42 5.338255 2 C px
95 -4.698036 4 N s 230 -4.395711 9 C s
Vector 147 Occ=0.000000D+00 E= 5.730350D-01
MO Center= -1.2D+00, -8.8D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.785216 5 O s 14 12.299421 1 C s
95 -9.961766 4 N s 96 9.479295 4 N px
177 8.725282 7 C px 42 6.168406 2 C px
231 -6.049092 9 C px 230 -5.967397 9 C s
43 5.890716 2 C py 41 -5.841254 2 C s
Vector 148 Occ=0.000000D+00 E= 5.761087D-01
MO Center= -1.0D+00, -6.3D-01, -6.9D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.238137 9 C s 44 -3.433929 2 C pz
336 -2.914278 13 C py 37 -2.833204 2 C s
334 -2.725305 13 C s 71 2.696490 3 C pz
367 2.496782 14 C py 363 2.425197 14 C py
284 2.390260 11 O s 70 1.941797 3 C py
Vector 149 Occ=0.000000D+00 E= 5.804664D-01
MO Center= -9.1D-01, 4.6D-02, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.650033 1 C s 41 -8.644307 2 C s
42 8.112511 2 C px 149 6.685412 6 O s
122 -6.443540 5 O s 230 -6.461021 9 C s
70 4.784983 3 C py 96 -4.443153 4 N px
37 -4.239301 2 C s 97 -4.089884 4 N py
Vector 150 Occ=0.000000D+00 E= 5.980957D-01
MO Center= -2.9D-01, -6.7D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -7.586437 6 O s 96 7.230844 4 N px
122 6.296064 5 O s 334 -4.585944 13 C s
361 3.905099 14 C s 64 3.698286 3 C s
37 -3.556153 2 C s 177 3.429375 7 C px
97 3.247385 4 N py 468 -3.240621 22 H s
Vector 151 Occ=0.000000D+00 E= 6.069708D-01
MO Center= -3.2D-01, -1.2D+00, -5.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.940697 1 C s 257 9.251037 10 N s
70 7.844937 3 C py 41 -6.174049 2 C s
42 6.038088 2 C px 95 -6.026254 4 N s
230 -4.756631 9 C s 231 -4.597630 9 C px
177 4.307030 7 C px 284 -4.095859 11 O s
Vector 152 Occ=0.000000D+00 E= 6.082940D-01
MO Center= 4.0D-01, -1.5D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 10.239973 10 N py 284 8.070251 11 O s
14 -7.381403 1 C s 177 -6.822154 7 C px
311 -6.247195 12 O s 42 -5.522443 2 C px
178 5.061547 7 C py 230 4.669357 9 C s
340 4.667678 13 C py 448 -3.429811 20 H s
Vector 153 Occ=0.000000D+00 E= 6.163548D-01
MO Center= -1.8D+00, -3.1D-01, -2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.331146 1 C s 42 9.719939 2 C px
41 -8.905514 2 C s 230 -8.432838 9 C s
177 7.122932 7 C px 70 6.977988 3 C py
149 6.112525 6 O s 95 -5.524982 4 N s
178 -5.277980 7 C py 68 4.163457 3 C s
Vector 154 Occ=0.000000D+00 E= 6.282927D-01
MO Center= -5.5D-01, 1.7D-01, -1.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 6.938641 10 N s 149 -5.485041 6 O s
96 4.453420 4 N px 231 -3.799596 9 C px
311 -3.643266 12 O s 122 3.488310 5 O s
37 -3.264346 2 C s 97 3.157840 4 N py
226 2.956728 9 C s 65 -2.872672 3 C px
Vector 155 Occ=0.000000D+00 E= 6.414497D-01
MO Center= -1.5D+00, -1.1D+00, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 5.657124 6 O s 96 -4.398634 4 N px
42 3.820085 2 C px 122 -3.730589 5 O s
257 -3.430413 10 N s 12 -3.412019 1 C py
97 -3.274875 4 N py 428 -3.068944 18 H s
14 2.839732 1 C s 38 -2.850045 2 C px
Vector 156 Occ=0.000000D+00 E= 6.432761D-01
MO Center= -6.1D-01, -7.0D-01, -1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 4.681129 7 C px 64 4.337413 3 C s
361 -4.304406 14 C s 231 -4.055200 9 C px
257 3.885173 10 N s 311 -3.794239 12 O s
95 3.709803 4 N s 44 -3.626948 2 C pz
228 -3.440392 9 C py 335 -3.250035 13 C px
Vector 157 Occ=0.000000D+00 E= 6.503282D-01
MO Center= 3.3D-01, 3.0D-01, 2.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.326081 1 C s 42 19.105057 2 C px
41 -14.573988 2 C s 230 -14.616251 9 C s
176 -10.875018 7 C s 43 9.373586 2 C py
177 8.982856 7 C px 232 -6.233982 9 C py
15 6.060115 1 C px 257 5.705094 10 N s
Vector 158 Occ=0.000000D+00 E= 6.667552D-01
MO Center= 3.3D-01, 1.1D-01, -2.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 8.645089 3 C px 95 7.370395 4 N s
70 -6.631080 3 C py 14 5.350777 1 C s
178 4.203605 7 C py 448 -4.030204 20 H s
259 3.849326 10 N py 311 -3.766763 12 O s
177 -3.503163 7 C px 122 -3.395888 5 O s
Vector 159 Occ=0.000000D+00 E= 6.777473D-01
MO Center= -2.2D-01, -8.5D-01, 3.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 6.460442 2 C px 14 6.280166 1 C s
361 3.965038 14 C s 339 3.521244 13 C px
340 -3.423466 13 C py 66 3.315856 3 C py
230 -3.326388 9 C s 95 -3.304492 4 N s
392 3.273168 15 O s 335 3.244490 13 C px
Vector 160 Occ=0.000000D+00 E= 6.879950D-01
MO Center= -1.7D+00, -5.8D-01, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.563272 1 C s 41 -4.983905 2 C s
38 -4.584420 2 C px 176 -3.679193 7 C s
230 -3.549709 9 C s 15 3.473666 1 C px
203 3.310501 8 O s 37 -3.092070 2 C s
44 -2.920124 2 C pz 96 2.901688 4 N px
Vector 161 Occ=0.000000D+00 E= 6.963746D-01
MO Center= -9.6D-01, -3.7D-01, -5.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.324729 1 C s 42 7.529047 2 C px
44 5.886124 2 C pz 96 -5.555353 4 N px
41 -5.399191 2 C s 71 -5.321745 3 C pz
43 5.065490 2 C py 69 4.823119 3 C px
149 4.277139 6 O s 367 -4.074557 14 C py
Vector 162 Occ=0.000000D+00 E= 6.981181D-01
MO Center= 2.1D-01, 4.1D-01, 1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
179 6.236243 7 C pz 438 -5.376120 19 H s
259 -5.096309 10 N py 95 -4.817967 4 N s
233 -4.549411 9 C pz 284 -4.569075 11 O s
257 4.080573 10 N s 231 -3.712017 9 C px
177 3.514432 7 C px 66 3.418558 3 C py
Vector 163 Occ=0.000000D+00 E= 7.096418D-01
MO Center= -3.6D-01, -1.0D+00, -2.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.733850 2 C px 14 4.161585 1 C s
37 -3.950834 2 C s 66 -3.331293 3 C py
230 -2.836382 9 C s 68 2.111419 3 C s
177 2.097873 7 C px 174 2.075619 7 C py
38 -1.999836 2 C px 366 -1.978695 14 C px
Vector 164 Occ=0.000000D+00 E= 7.151186D-01
MO Center= 5.9D-02, -5.7D-02, -3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 4.492610 3 C py 172 -4.189451 7 C s
438 3.816405 19 H s 179 -2.852712 7 C pz
468 2.685519 22 H s 177 -2.619328 7 C px
38 2.498189 2 C px 39 2.485615 2 C py
458 2.411134 21 H s 95 -2.398510 4 N s
Vector 165 Occ=0.000000D+00 E= 7.192782D-01
MO Center= -4.4D-02, -5.0D-01, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 4.684227 7 C py 174 4.318764 7 C py
339 -4.288765 13 C px 231 3.894496 9 C px
95 3.671846 4 N s 458 3.682726 21 H s
334 -3.623183 13 C s 97 -3.446799 4 N py
367 3.268425 14 C py 65 3.186556 3 C px
Vector 166 Occ=0.000000D+00 E= 7.221747D-01
MO Center= -2.0D-01, -7.1D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.014140 4 N s 65 3.519052 3 C px
336 -3.513926 13 C py 257 3.187659 10 N s
64 3.166117 3 C s 203 -3.120955 8 O s
96 -3.081382 4 N px 122 -2.828706 5 O s
311 -2.780787 12 O s 458 -2.782775 21 H s
Vector 167 Occ=0.000000D+00 E= 7.260536D-01
MO Center= -2.8D-02, -5.3D-01, -3.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.988906 10 N s 231 -5.870338 9 C px
65 3.776071 3 C px 172 -3.654167 7 C s
39 3.397385 2 C py 14 -3.337592 1 C s
361 3.080356 14 C s 392 2.662080 15 O s
95 2.646910 4 N s 203 -2.419622 8 O s
Vector 168 Occ=0.000000D+00 E= 7.376865D-01
MO Center= -1.2D+00, -6.6D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.741979 1 C s 41 -9.991179 2 C s
95 8.791637 4 N s 69 8.222788 3 C px
230 -8.256896 9 C s 42 6.120363 2 C px
176 -5.303223 7 C s 257 5.139108 10 N s
38 -4.985113 2 C px 15 4.745623 1 C px
Vector 169 Occ=0.000000D+00 E= 7.424118D-01
MO Center= 1.1D-01, -5.4D-01, -1.8D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.477799 10 N s 42 7.297790 2 C px
340 -6.053239 13 C py 64 5.386589 3 C s
95 -4.814941 4 N s 335 4.402929 13 C px
458 -4.370504 21 H s 366 -4.179384 14 C px
227 -4.111461 9 C px 339 3.950258 13 C px
Vector 170 Occ=0.000000D+00 E= 7.622067D-01
MO Center= -2.4D+00, -6.4D-01, -2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.095109 1 C s 41 -10.972364 2 C s
69 8.591766 3 C px 230 -8.195805 9 C s
418 -6.453580 17 H s 15 5.435777 1 C px
408 -5.449065 16 H s 39 5.253125 2 C py
10 5.167956 1 C s 43 5.053672 2 C py
Vector 171 Occ=0.000000D+00 E= 7.902717D-01
MO Center= -5.8D-01, -1.2D+00, 8.0D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.405491 1 C s 41 -5.894253 2 C s
43 5.598861 2 C py 361 -5.283891 14 C s
392 5.159896 15 O s 230 -5.059296 9 C s
42 4.823215 2 C px 340 3.457717 13 C py
226 3.256524 9 C s 176 -3.157198 7 C s
Vector 172 Occ=0.000000D+00 E= 8.005113D-01
MO Center= 1.6D-01, -6.1D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.399973 1 C s 42 9.784415 2 C px
41 -7.160099 2 C s 230 -7.023119 9 C s
227 -6.158791 9 C px 257 5.781803 10 N s
226 -5.612325 9 C s 39 4.536213 2 C py
362 -4.459273 14 C px 228 -4.374804 9 C py
Vector 173 Occ=0.000000D+00 E= 8.194833D-01
MO Center= 7.0D-01, -1.2D-01, 9.0D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 11.583577 4 N s 14 -8.714066 1 C s
228 7.735855 9 C py 257 -7.319486 10 N s
334 6.631352 13 C s 66 -6.111513 3 C py
226 6.139690 9 C s 173 -5.172379 7 C px
37 -5.115229 2 C s 41 4.888900 2 C s
Vector 174 Occ=0.000000D+00 E= 8.330261D-01
MO Center= -7.2D-01, -3.6D-01, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.475406 3 C s 334 5.415021 13 C s
226 -5.140652 9 C s 10 5.034511 1 C s
95 4.835531 4 N s 37 -4.318083 2 C s
39 4.058546 2 C py 14 3.681721 1 C s
362 -3.268165 14 C px 122 -2.760116 5 O s
Vector 175 Occ=0.000000D+00 E= 8.435401D-01
MO Center= 1.5D-01, -8.2D-02, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.187321 1 C s 95 -9.024762 4 N s
66 7.026904 3 C py 42 6.117817 2 C px
226 6.060914 9 C s 68 4.852113 3 C s
43 4.253098 2 C py 228 -4.195034 9 C py
10 4.149608 1 C s 37 3.850353 2 C s
Vector 176 Occ=0.000000D+00 E= 8.459579D-01
MO Center= -8.2D-01, 1.2D-02, 8.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.748704 3 C s 37 -7.985155 2 C s
95 -5.069793 4 N s 65 -4.999798 3 C px
42 4.648076 2 C px 39 -4.478158 2 C py
14 4.452534 1 C s 172 -3.787008 7 C s
228 3.421716 9 C py 227 -3.353531 9 C px
Vector 177 Occ=0.000000D+00 E= 8.542642D-01
MO Center= 6.8D-01, -4.0D-01, 1.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 10.078326 9 C s 228 -7.703893 9 C py
334 -7.544426 13 C s 95 6.284380 4 N s
257 -6.019471 10 N s 64 -5.526223 3 C s
177 -5.198190 7 C px 14 -5.157296 1 C s
335 -4.950800 13 C px 42 -4.017428 2 C px
Vector 178 Occ=0.000000D+00 E= 8.662076D-01
MO Center= -7.3D-03, -8.7D-01, -3.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.693399 14 C px 228 6.467523 9 C py
257 6.052902 10 N s 335 6.036123 13 C px
14 -5.462320 1 C s 226 -5.257458 9 C s
10 -4.685033 1 C s 37 4.625131 2 C s
231 -3.993618 9 C px 392 3.952820 15 O s
Vector 179 Occ=0.000000D+00 E= 8.805204D-01
MO Center= 1.6D-01, -1.6D-01, 2.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.538193 13 C s 361 -6.998795 14 C s
38 6.695346 2 C px 363 -5.760733 14 C py
10 5.618373 1 C s 227 5.231164 9 C px
65 -5.105418 3 C px 42 -4.385532 2 C px
39 -4.295858 2 C py 95 4.176093 4 N s
Vector 180 Occ=0.000000D+00 E= 8.944025D-01
MO Center= 1.1D-01, -8.4D-01, -6.8D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 6.834709 4 N s 334 -6.401536 13 C s
257 6.311740 10 N s 361 4.865430 14 C s
172 -4.625773 7 C s 227 -3.906157 9 C px
41 -3.678850 2 C s 66 -3.346729 3 C py
363 -3.277217 14 C py 392 -3.166075 15 O s
Vector 181 Occ=0.000000D+00 E= 8.964977D-01
MO Center= -1.8D-01, 3.4D-02, 1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -9.453878 13 C s 64 9.299124 3 C s
226 6.762867 9 C s 361 5.322197 14 C s
95 -5.214076 4 N s 362 4.962195 14 C px
39 -4.605159 2 C py 71 -3.756755 3 C pz
179 3.142341 7 C pz 284 -2.937300 11 O s
Vector 182 Occ=0.000000D+00 E= 9.039635D-01
MO Center= 6.2D-02, 2.7D-01, -5.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.413919 7 C s 14 4.698553 1 C s
66 4.237883 3 C py 38 3.147665 2 C px
42 3.163287 2 C px 93 3.157015 4 N py
65 -3.057610 3 C px 228 -3.013136 9 C py
203 2.966999 8 O s 174 -2.909625 7 C py
Vector 183 Occ=0.000000D+00 E= 9.096129D-01
MO Center= 6.5D-02, -2.3D-01, -3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 8.717198 13 C s 14 6.840225 1 C s
42 6.452732 2 C px 172 -5.610630 7 C s
362 -4.636611 14 C px 70 4.002375 3 C py
230 -3.828314 9 C s 69 3.756457 3 C px
41 -3.731996 2 C s 228 3.745146 9 C py
Vector 184 Occ=0.000000D+00 E= 9.145623D-01
MO Center= -6.1D-01, 1.7D-02, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.840688 1 C s 41 -7.763170 2 C s
230 -6.443520 9 C s 69 6.321940 3 C px
39 -6.176746 2 C py 42 6.136374 2 C px
231 5.314395 9 C px 334 -5.270690 13 C s
362 5.196608 14 C px 10 5.148767 1 C s
Vector 185 Occ=0.000000D+00 E= 9.286462D-01
MO Center= -4.1D-01, 4.8D-02, -3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.413857 13 C s 361 -6.920564 14 C s
10 -4.880675 1 C s 95 4.330741 4 N s
37 4.028140 2 C s 226 -3.547383 9 C s
39 -3.271241 2 C py 41 -3.039714 2 C s
65 -2.945794 3 C px 14 2.921261 1 C s
Vector 186 Occ=0.000000D+00 E= 9.454356D-01
MO Center= -3.7D-01, 1.8D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 7.298947 10 N s 10 -6.015512 1 C s
38 -5.484807 2 C px 361 4.992122 14 C s
177 -4.798711 7 C px 71 4.766757 3 C pz
311 -4.516252 12 O s 65 3.428554 3 C px
70 -3.151405 3 C py 178 3.063957 7 C py
Vector 187 Occ=0.000000D+00 E= 9.531959D-01
MO Center= -4.0D-01, -1.6D-01, -2.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.081761 1 C s 41 -8.578887 2 C s
42 7.247563 2 C px 230 -6.753573 9 C s
172 -5.827811 7 C s 10 5.439859 1 C s
392 5.450450 15 O s 69 4.842882 3 C px
257 4.359787 10 N s 176 -3.700655 7 C s
Vector 188 Occ=0.000000D+00 E= 9.623757D-01
MO Center= -6.2D-01, 9.1D-02, -2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.161310 1 C s 42 8.368444 2 C px
37 6.801119 2 C s 10 -5.284720 1 C s
41 -4.937882 2 C s 230 -4.555125 9 C s
43 3.512975 2 C py 177 3.358780 7 C px
66 3.070756 3 C py 38 -2.971651 2 C px
Vector 189 Occ=0.000000D+00 E= 9.742809D-01
MO Center= -9.8D-01, -1.1D+00, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.322496 2 C s 226 -9.416457 9 C s
361 -9.012705 14 C s 363 -8.635781 14 C py
336 6.870351 13 C py 172 5.233038 7 C s
64 -5.058286 3 C s 38 4.734657 2 C px
14 4.680629 1 C s 39 -4.080514 2 C py
Vector 190 Occ=0.000000D+00 E= 9.884261D-01
MO Center= -1.5D-01, -3.0D-01, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.447030 9 C s 257 5.190324 10 N s
334 -4.912208 13 C s 362 3.485670 14 C px
95 -2.874523 4 N s 37 2.503578 2 C s
39 -2.449458 2 C py 367 2.386504 14 C py
64 -2.357275 3 C s 340 -2.256901 13 C py
Vector 191 Occ=0.000000D+00 E= 1.001440D+00
MO Center= -5.4D-01, -3.1D-01, -5.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.037590 1 C s 43 4.304442 2 C py
257 -3.891689 10 N s 226 3.749604 9 C s
122 3.361383 5 O s 95 -3.338143 4 N s
362 -3.057856 14 C px 64 -2.927888 3 C s
10 -2.775713 1 C s 42 2.637735 2 C px
Vector 192 Occ=0.000000D+00 E= 1.013107D+00
MO Center= -7.0D-01, -3.8D-01, 3.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.231805 9 C s 257 3.835369 10 N s
39 3.051120 2 C py 336 -2.983380 13 C py
64 -2.749445 3 C s 363 2.693608 14 C py
334 -2.643212 13 C s 95 2.494827 4 N s
38 2.350617 2 C px 392 2.171107 15 O s
Vector 193 Occ=0.000000D+00 E= 1.028055D+00
MO Center= -8.3D-01, -1.1D+00, -2.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.025364 1 C s 334 -8.037171 13 C s
172 -7.825519 7 C s 361 7.636439 14 C s
226 6.235594 9 C s 42 5.631538 2 C px
43 4.774229 2 C py 65 4.305293 3 C px
41 -4.003022 2 C s 230 -3.959291 9 C s
Vector 194 Occ=0.000000D+00 E= 1.043887D+00
MO Center= -1.9D-01, -3.8D-01, -1.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.119687 1 C s 361 -10.236076 14 C s
334 7.187044 13 C s 226 -6.911619 9 C s
37 6.423516 2 C s 38 5.826401 2 C px
95 -5.757883 4 N s 41 -5.259567 2 C s
172 4.999533 7 C s 42 4.838595 2 C px
Vector 195 Occ=0.000000D+00 E= 1.055211D+00
MO Center= -3.6D-01, 3.6D-01, -1.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.182145 2 C s 64 -10.351399 3 C s
66 6.027260 3 C py 14 -5.794932 1 C s
39 5.786075 2 C py 95 -5.340385 4 N s
65 4.633774 3 C px 361 -4.437369 14 C s
334 4.174406 13 C s 172 -3.904002 7 C s
Vector 196 Occ=0.000000D+00 E= 1.070485D+00
MO Center= 2.4D-01, -2.8D-02, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.219843 1 C s 42 7.318081 2 C px
172 -7.059200 7 C s 41 -6.508261 2 C s
230 -6.185088 9 C s 43 4.747913 2 C py
361 4.453647 14 C s 176 -3.910240 7 C s
39 3.751068 2 C py 226 3.531964 9 C s
Vector 197 Occ=0.000000D+00 E= 1.078973D+00
MO Center= 8.4D-01, -6.8D-01, 2.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.103134 2 C s 363 -5.876897 14 C py
64 -5.237180 3 C s 38 4.489995 2 C px
336 3.349139 13 C py 392 -3.305359 15 O s
69 3.201802 3 C px 335 3.111374 13 C px
95 3.016505 4 N s 284 -2.815708 11 O s
Vector 198 Occ=0.000000D+00 E= 1.085702D+00
MO Center= -7.0D-01, 1.7D-01, -7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 10.686331 13 C s 64 -6.692937 3 C s
37 6.555831 2 C s 361 -5.981444 14 C s
38 5.772576 2 C px 362 -5.061017 14 C px
39 4.375282 2 C py 91 4.294688 4 N s
363 -4.280319 14 C py 66 3.963824 3 C py
Vector 199 Occ=0.000000D+00 E= 1.091535D+00
MO Center= -2.3D-01, 4.6D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.994281 2 C py 64 -3.781587 3 C s
363 3.741009 14 C py 122 3.190894 5 O s
253 3.034689 10 N s 361 3.027675 14 C s
14 -2.784370 1 C s 177 2.623833 7 C px
178 -2.545024 7 C py 336 -2.548917 13 C py
Vector 200 Occ=0.000000D+00 E= 1.098205D+00
MO Center= -7.5D-02, -7.6D-02, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.291818 9 C s 172 -4.651895 7 C s
253 3.793179 10 N s 363 3.460133 14 C py
91 3.411008 4 N s 122 -3.417949 5 O s
65 3.347566 3 C px 10 -3.213708 1 C s
38 -3.108781 2 C px 37 2.860942 2 C s
Vector 201 Occ=0.000000D+00 E= 1.107065D+00
MO Center= 5.8D-01, -2.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 5.505242 2 C px 14 5.287740 1 C s
177 4.444534 7 C px 37 4.391476 2 C s
311 -4.293704 12 O s 361 -4.281125 14 C s
253 4.095608 10 N s 257 3.542136 10 N s
95 -3.405407 4 N s 230 -3.325151 9 C s
Vector 202 Occ=0.000000D+00 E= 1.116622D+00
MO Center= -2.3D-01, 1.6D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 7.231434 7 C s 37 -4.074685 2 C s
226 -3.933279 9 C s 65 -3.636314 3 C px
95 -3.235827 4 N s 253 2.887059 10 N s
174 -2.486704 7 C py 71 -2.440369 3 C pz
44 2.112907 2 C pz 334 1.969949 13 C s
Vector 203 Occ=0.000000D+00 E= 1.122550D+00
MO Center= -2.3D-01, -3.0D-01, 3.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 12.691644 14 C s 334 -9.264306 13 C s
172 -6.246303 7 C s 65 5.441414 3 C px
38 -5.344194 2 C px 335 4.536512 13 C px
64 4.207425 3 C s 363 3.854996 14 C py
362 3.802148 14 C px 231 -3.555635 9 C px
Vector 204 Occ=0.000000D+00 E= 1.130021D+00
MO Center= 5.2D-01, 5.4D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.071270 1 C s 64 -7.935707 3 C s
172 6.878131 7 C s 39 4.740553 2 C py
41 -3.955243 2 C s 91 3.855121 4 N s
70 3.742148 3 C py 361 3.500188 14 C s
38 3.467763 2 C px 69 3.175474 3 C px
Vector 205 Occ=0.000000D+00 E= 1.135842D+00
MO Center= 1.0D+00, -1.1D+00, 4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 10.525596 14 C s 334 -6.745188 13 C s
39 4.298138 2 C py 257 3.450838 10 N s
37 -3.294426 2 C s 231 -3.148896 9 C px
64 -2.855668 3 C s 335 2.735093 13 C px
253 -2.693512 10 N s 226 2.487460 9 C s
Vector 206 Occ=0.000000D+00 E= 1.142331D+00
MO Center= 3.5D-01, -3.1D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -12.384554 13 C s 226 11.803425 9 C s
361 8.352604 14 C s 336 -5.150531 13 C py
363 5.101599 14 C py 37 -4.744908 2 C s
172 -4.032387 7 C s 227 -3.909516 9 C px
38 -3.049632 2 C px 362 3.023080 14 C px
Vector 207 Occ=0.000000D+00 E= 1.149380D+00
MO Center= 6.3D-01, 8.0D-01, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 4.107017 12 O s 122 3.655384 5 O s
284 -3.001914 11 O s 64 -2.785652 3 C s
95 -2.651489 4 N s 259 -2.605619 10 N py
257 -2.570041 10 N s 255 -2.458708 10 N py
226 -2.359406 9 C s 361 2.328553 14 C s
Vector 208 Occ=0.000000D+00 E= 1.153051D+00
MO Center= 3.1D-02, -6.0D-01, 2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 11.033686 13 C s 226 -9.989904 9 C s
64 -7.019008 3 C s 363 -6.920174 14 C py
361 -5.386666 14 C s 38 5.192332 2 C px
336 4.707868 13 C py 172 4.184326 7 C s
367 -3.966332 14 C py 37 3.740824 2 C s
Vector 209 Occ=0.000000D+00 E= 1.160105D+00
MO Center= -1.3D-01, 7.2D-02, -2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.063750 1 C s 172 4.575915 7 C s
69 3.898331 3 C px 42 3.797298 2 C px
203 -3.736091 8 O s 95 -3.472294 4 N s
284 -3.374662 11 O s 149 3.273526 6 O s
41 -3.192296 2 C s 362 3.073725 14 C px
Vector 210 Occ=0.000000D+00 E= 1.178761D+00
MO Center= 4.9D-01, -4.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 6.043946 12 O s 361 5.289586 14 C s
334 -4.885675 13 C s 172 -4.806443 7 C s
259 -4.085026 10 N py 227 -3.830075 9 C px
257 -3.335570 10 N s 255 -3.244689 10 N py
14 -3.226132 1 C s 203 2.724219 8 O s
Vector 211 Occ=0.000000D+00 E= 1.189271D+00
MO Center= -1.8D-01, 6.6D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -8.176963 6 O s 95 7.860038 4 N s
226 5.564107 9 C s 97 4.825362 4 N py
70 -3.979229 3 C py 284 3.749787 11 O s
203 -3.718871 8 O s 336 -3.496989 13 C py
39 3.394806 2 C py 96 3.357686 4 N px
Vector 212 Occ=0.000000D+00 E= 1.192806D+00
MO Center= -3.4D-01, 4.9D-02, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 5.253234 4 N s 149 -3.997406 6 O s
335 3.885019 13 C px 334 -3.848219 13 C s
361 3.530391 14 C s 14 -3.131322 1 C s
203 -2.751114 8 O s 42 -2.716825 2 C px
177 -2.678396 7 C px 362 2.550537 14 C px
Vector 213 Occ=0.000000D+00 E= 1.201996D+00
MO Center= 6.3D-01, 3.8D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.845634 2 C s 226 -6.686805 9 C s
334 6.544565 13 C s 65 4.680525 3 C px
361 -4.345367 14 C s 64 -4.246302 3 C s
173 4.159500 7 C px 39 4.124790 2 C py
66 3.685538 3 C py 362 -3.605559 14 C px
Vector 214 Occ=0.000000D+00 E= 1.205439D+00
MO Center= -1.1D+00, 6.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 8.201634 5 O s 334 7.715128 13 C s
96 7.035298 4 N px 149 -6.069628 6 O s
361 -5.465188 14 C s 14 -4.951157 1 C s
95 -4.668085 4 N s 362 -4.430545 14 C px
92 4.203297 4 N px 69 -4.150320 3 C px
Vector 215 Occ=0.000000D+00 E= 1.210308D+00
MO Center= 8.8D-02, -5.4D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.056504 2 C s 64 -6.740426 3 C s
311 -5.449527 12 O s 259 5.165008 10 N py
284 5.014413 11 O s 14 -4.613362 1 C s
362 3.774026 14 C px 363 -3.680567 14 C py
230 3.549731 9 C s 255 3.506907 10 N py
Vector 216 Occ=0.000000D+00 E= 1.220406D+00
MO Center= -6.7D-01, -9.7D-02, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.612948 1 C s 39 -10.622136 2 C py
361 -9.765265 14 C s 64 7.134913 3 C s
42 6.650692 2 C px 66 -6.665399 3 C py
41 -6.548071 2 C s 230 -6.038556 9 C s
334 5.599899 13 C s 37 -5.260101 2 C s
Vector 217 Occ=0.000000D+00 E= 1.232781D+00
MO Center= 5.3D-01, -5.6D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.147179 1 C s 228 -9.097533 9 C py
42 8.682988 2 C px 284 8.553840 11 O s
259 8.277376 10 N py 311 -7.218690 12 O s
41 -6.757979 2 C s 230 -5.746089 9 C s
255 5.709317 10 N py 334 -5.637055 13 C s
Vector 218 Occ=0.000000D+00 E= 1.235653D+00
MO Center= -1.2D+00, 9.6D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.992734 2 C s 149 4.977832 6 O s
122 -4.939737 5 O s 92 -4.596443 4 N px
14 -4.087776 1 C s 96 -3.654740 4 N px
361 -3.385714 14 C s 64 3.285908 3 C s
65 3.093241 3 C px 178 -2.904247 7 C py
Vector 219 Occ=0.000000D+00 E= 1.246719D+00
MO Center= 5.7D-01, 6.8D-01, -4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.624810 7 C s 257 6.198754 10 N s
361 6.051591 14 C s 70 -5.336875 3 C py
97 4.471576 4 N py 334 -4.473063 13 C s
226 -4.447571 9 C s 311 -4.080087 12 O s
10 4.035211 1 C s 64 -4.028165 3 C s
Vector 220 Occ=0.000000D+00 E= 1.249348D+00
MO Center= -2.1D-01, 3.9D-01, -5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 12.594986 13 C s 361 -12.486452 14 C s
37 10.223004 2 C s 64 -6.411914 3 C s
335 -5.962587 13 C px 363 -5.735737 14 C py
122 -5.585829 5 O s 362 -5.128844 14 C px
96 -4.711949 4 N px 149 4.662154 6 O s
Vector 221 Occ=0.000000D+00 E= 1.261213D+00
MO Center= 1.2D-01, -3.0D-01, 1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -10.995973 2 C s 14 10.817174 1 C s
226 -7.750129 9 C s 64 7.549075 3 C s
66 -7.263747 3 C py 42 6.943408 2 C px
361 6.885393 14 C s 335 5.921343 13 C px
228 5.741743 9 C py 177 5.239776 7 C px
Vector 222 Occ=0.000000D+00 E= 1.275131D+00
MO Center= -2.9D-01, -1.9D-01, -6.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.947942 3 C s 38 -6.101931 2 C px
10 -4.976837 1 C s 226 -3.581048 9 C s
37 -3.252344 2 C s 363 3.140271 14 C py
362 3.062386 14 C px 66 -3.038371 3 C py
361 2.920335 14 C s 39 -2.798442 2 C py
Vector 223 Occ=0.000000D+00 E= 1.280549D+00
MO Center= -8.9D-01, -2.7D-01, -1.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.315369 1 C s 334 -6.959734 13 C s
172 -6.672364 7 C s 10 6.595493 1 C s
42 6.626910 2 C px 66 6.264220 3 C py
226 6.272389 9 C s 39 5.668242 2 C py
38 5.530213 2 C px 41 -5.288197 2 C s
Vector 224 Occ=0.000000D+00 E= 1.286047D+00
MO Center= 8.4D-01, -3.0D-01, 3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 8.917761 11 O s 172 7.295729 7 C s
228 -7.184961 9 C py 253 -6.364876 10 N s
257 -6.094945 10 N s 14 5.726591 1 C s
259 5.645228 10 N py 227 4.975917 9 C px
37 -4.530573 2 C s 255 4.426048 10 N py
Vector 225 Occ=0.000000D+00 E= 1.291173D+00
MO Center= -1.4D-01, -6.3D-01, 4.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.418229 1 C s 66 5.430695 3 C py
39 5.241122 2 C py 64 -4.626819 3 C s
95 -4.421552 4 N s 149 4.357005 6 O s
70 4.266932 3 C py 37 4.173986 2 C s
41 -4.185495 2 C s 42 3.825786 2 C px
Vector 226 Occ=0.000000D+00 E= 1.298955D+00
MO Center= 2.5D-02, 3.7D-01, -2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.798308 9 C s 257 5.094675 10 N s
311 -5.089887 12 O s 177 -3.719284 7 C px
37 -3.546003 2 C s 66 -3.524733 3 C py
259 3.301076 10 N py 91 3.232380 4 N s
42 -2.855319 2 C px 335 -2.629881 13 C px
Vector 227 Occ=0.000000D+00 E= 1.313338D+00
MO Center= -1.1D+00, 3.9D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -16.316149 3 C s 14 15.942510 1 C s
10 13.624169 1 C s 38 11.178210 2 C px
39 9.728815 2 C py 66 8.099599 3 C py
42 7.999169 2 C px 122 -7.574350 5 O s
172 7.163018 7 C s 362 -6.789548 14 C px
Vector 228 Occ=0.000000D+00 E= 1.323929D+00
MO Center= -2.9D-01, -3.8D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.109657 1 C s 10 9.786996 1 C s
38 9.724348 2 C px 361 -6.408281 14 C s
363 -6.158516 14 C py 37 5.265693 2 C s
122 -4.995998 5 O s 259 -4.892880 10 N py
41 -4.276079 2 C s 177 4.262820 7 C px
Vector 229 Occ=0.000000D+00 E= 1.327102D+00
MO Center= -5.1D-01, 7.7D-01, -5.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.599847 7 C s 37 10.234787 2 C s
64 -8.051600 3 C s 226 -6.944928 9 C s
361 -6.971177 14 C s 65 -6.326274 3 C px
38 5.184520 2 C px 69 -4.974633 3 C px
14 -4.700504 1 C s 363 -4.723936 14 C py
Vector 230 Occ=0.000000D+00 E= 1.345379D+00
MO Center= -9.1D-01, -6.6D-02, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.619312 2 C py 14 8.861209 1 C s
65 8.447546 3 C px 64 -6.568224 3 C s
172 -6.478983 7 C s 226 5.913499 9 C s
361 5.534218 14 C s 42 4.938208 2 C px
362 -4.925483 14 C px 91 4.683539 4 N s
Vector 231 Occ=0.000000D+00 E= 1.358615D+00
MO Center= -1.1D+00, -7.4D-01, -8.2D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.870591 1 C s 41 -7.364306 2 C s
42 6.715024 2 C px 230 -6.201296 9 C s
95 -4.607291 4 N s 70 4.576145 3 C py
172 4.344838 7 C s 361 -3.572121 14 C s
257 3.458407 10 N s 228 -3.304925 9 C py
Vector 232 Occ=0.000000D+00 E= 1.364815D+00
MO Center= -1.5D-02, -5.8D-02, 3.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 11.896669 7 C s 228 -11.844695 9 C py
311 -9.487205 12 O s 334 -7.975648 13 C s
226 -7.275609 9 C s 14 -7.228911 1 C s
259 6.890155 10 N py 255 6.543454 10 N py
174 -5.500693 7 C py 64 5.114965 3 C s
Vector 233 Occ=0.000000D+00 E= 1.372704D+00
MO Center= -5.6D-01, -4.4D-01, 5.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 11.039652 9 C s 14 -8.228435 1 C s
172 -7.923495 7 C s 334 -5.342447 13 C s
336 -4.790792 13 C py 95 4.597431 4 N s
174 4.117413 7 C py 227 -4.107788 9 C px
65 3.617535 3 C px 70 -3.101888 3 C py
Vector 234 Occ=0.000000D+00 E= 1.380150D+00
MO Center= -9.4D-02, -1.3D-01, 2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.505172 3 C s 311 -6.087413 12 O s
226 -5.789528 9 C s 334 -5.427793 13 C s
259 5.284846 10 N py 95 -5.093573 4 N s
257 4.579329 10 N s 362 4.465900 14 C px
173 4.402875 7 C px 335 3.883539 13 C px
Vector 235 Occ=0.000000D+00 E= 1.405452D+00
MO Center= 1.9D-01, -9.0D-02, -2.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 10.779983 14 C s 37 -9.753703 2 C s
172 -9.390839 7 C s 64 8.658137 3 C s
65 7.632148 3 C px 173 7.265526 7 C px
14 6.890067 1 C s 363 6.469307 14 C py
38 -6.230189 2 C px 39 6.043655 2 C py
Vector 236 Occ=0.000000D+00 E= 1.415207D+00
MO Center= 4.0D-01, -8.3D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 19.664964 13 C s 226 -11.300826 9 C s
361 -10.884350 14 C s 37 8.699846 2 C s
64 -8.539115 3 C s 336 7.813809 13 C py
362 -6.814848 14 C px 228 5.732495 9 C py
38 5.370597 2 C px 66 5.187801 3 C py
Vector 237 Occ=0.000000D+00 E= 1.424721D+00
MO Center= -2.9D-01, -5.9D-02, -2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 7.517076 7 C s 14 7.460636 1 C s
66 -7.159482 3 C py 334 -6.398325 13 C s
65 -6.108320 3 C px 39 -5.872589 2 C py
362 5.394511 14 C px 92 4.228127 4 N px
173 -3.474396 7 C px 42 3.258321 2 C px
Vector 238 Occ=0.000000D+00 E= 1.427649D+00
MO Center= -4.9D-01, -7.3D-01, -7.0D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.145893 1 C s 361 -5.733145 14 C s
172 5.009947 7 C s 70 4.202102 3 C py
39 -4.084481 2 C py 95 -4.070757 4 N s
41 -3.833901 2 C s 230 -3.514799 9 C s
339 -3.384330 13 C px 255 2.878116 10 N py
Vector 239 Occ=0.000000D+00 E= 1.435971D+00
MO Center= 1.2D-01, -2.9D-01, -3.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.516906 1 C s 172 -10.044874 7 C s
335 9.940167 13 C px 228 9.801821 9 C py
37 6.976775 2 C s 362 6.067130 14 C px
361 5.888001 14 C s 41 -5.754967 2 C s
10 5.134716 1 C s 336 5.149051 13 C py
Vector 240 Occ=0.000000D+00 E= 1.451452D+00
MO Center= -2.9D-01, 7.2D-01, -4.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.085275 2 C s 149 8.259613 6 O s
64 -7.306357 3 C s 66 7.216963 3 C py
334 6.899578 13 C s 226 -5.912082 9 C s
361 -5.940132 14 C s 95 -5.225232 4 N s
96 -5.118658 4 N px 39 4.702700 2 C py
Vector 241 Occ=0.000000D+00 E= 1.457116D+00
MO Center= -2.9D-01, 1.4D-01, -2.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.320910 7 C s 228 -7.735253 9 C py
361 -6.528790 14 C s 174 -6.184638 7 C py
14 4.946026 1 C s 64 4.916240 3 C s
226 -4.524001 9 C s 39 -4.361336 2 C py
65 -4.163456 3 C px 335 -3.851828 13 C px
Vector 242 Occ=0.000000D+00 E= 1.471570D+00
MO Center= -5.8D-01, -6.0D-01, -8.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.671421 2 C s 228 8.194501 9 C py
363 -7.446409 14 C py 336 7.121284 13 C py
362 7.090252 14 C px 226 -6.953658 9 C s
335 6.257291 13 C px 38 5.200317 2 C px
361 -4.724486 14 C s 64 -4.309326 3 C s
Vector 243 Occ=0.000000D+00 E= 1.480144D+00
MO Center= -1.3D+00, -3.4D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.279905 2 C s 64 8.734866 3 C s
362 8.203176 14 C px 172 -6.660332 7 C s
39 -6.610786 2 C py 335 6.180080 13 C px
363 -5.405955 14 C py 95 -4.865533 4 N s
334 -4.497111 13 C s 228 3.317161 9 C py
Vector 244 Occ=0.000000D+00 E= 1.495115D+00
MO Center= -6.2D-01, -6.1D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -5.980725 7 C s 64 5.455701 3 C s
226 -4.399414 9 C s 37 4.326145 2 C s
335 3.953661 13 C px 173 3.785149 7 C px
362 3.516893 14 C px 65 3.214811 3 C px
14 -3.143774 1 C s 253 2.630156 10 N s
Vector 245 Occ=0.000000D+00 E= 1.502485D+00
MO Center= -1.1D+00, 1.3D-02, -2.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.957443 1 C s 361 -5.721892 14 C s
39 -5.691427 2 C py 38 5.163063 2 C px
363 -5.137131 14 C py 37 4.575520 2 C s
362 4.541876 14 C px 334 -4.124020 13 C s
10 3.980463 1 C s 42 3.923442 2 C px
Vector 246 Occ=0.000000D+00 E= 1.514953D+00
MO Center= -6.5D-01, -2.6D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.264796 2 C s 64 -11.654537 3 C s
226 -7.545863 9 C s 172 6.646862 7 C s
66 5.962755 3 C py 334 5.607062 13 C s
38 5.159374 2 C px 14 -4.557142 1 C s
39 4.187424 2 C py 95 3.260851 4 N s
Vector 247 Occ=0.000000D+00 E= 1.525846D+00
MO Center= -4.3D-01, -2.0D-01, -5.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 -9.577329 7 C s 14 8.952637 1 C s
64 6.199399 3 C s 361 5.756484 14 C s
42 5.657936 2 C px 41 -5.527218 2 C s
37 -5.219397 2 C s 230 -4.819587 9 C s
65 4.385880 3 C px 257 4.105234 10 N s
Vector 248 Occ=0.000000D+00 E= 1.557466D+00
MO Center= 3.5D-01, -8.9D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.687953 9 C s 37 -6.468249 2 C s
361 6.008985 14 C s 38 -4.308141 2 C px
122 -4.134236 5 O s 336 -3.907929 13 C py
39 3.640408 2 C py 363 3.606559 14 C py
149 3.472559 6 O s 96 -3.388759 4 N px
Vector 249 Occ=0.000000D+00 E= 1.564997D+00
MO Center= -4.5D-03, 1.1D-01, -3.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 8.134151 9 C s 64 -4.883521 3 C s
39 4.450130 2 C py 95 4.438815 4 N s
361 4.280281 14 C s 203 3.752002 8 O s
199 -3.518058 8 O s 172 -3.409965 7 C s
14 -3.029134 1 C s 179 2.762143 7 C pz
Vector 250 Occ=0.000000D+00 E= 1.578669D+00
MO Center= -1.6D+00, -2.0D-01, -4.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.348369 4 N s 172 9.077663 7 C s
361 -8.626810 14 C s 39 -6.289754 2 C py
65 -5.544359 3 C px 66 -5.439532 3 C py
70 -4.290352 3 C py 69 4.024880 3 C px
64 -3.904711 3 C s 173 -3.866668 7 C px
Vector 251 Occ=0.000000D+00 E= 1.596105D+00
MO Center= -1.4D+00, -7.2D-01, -1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.310168 1 C s 334 8.292167 13 C s
37 -6.116832 2 C s 362 -6.020223 14 C px
361 -5.128294 14 C s 69 4.825417 3 C px
42 4.607491 2 C px 95 4.473924 4 N s
335 -4.348661 13 C px 230 -4.078272 9 C s
Vector 252 Occ=0.000000D+00 E= 1.603853D+00
MO Center= -7.3D-02, 2.6D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 4.435219 4 N s 149 -3.279107 6 O s
37 2.813557 2 C s 91 2.739007 4 N s
203 2.553640 8 O s 64 -2.521188 3 C s
257 2.498802 10 N s 448 -2.338110 20 H s
311 -2.305620 12 O s 259 2.281968 10 N py
Vector 253 Occ=0.000000D+00 E= 1.612417D+00
MO Center= 9.3D-01, 5.3D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.423116 1 C s 438 4.077250 19 H s
174 -4.043347 7 C py 361 -4.008620 14 C s
178 -3.559215 7 C py 230 -3.358384 9 C s
41 -3.282797 2 C s 42 3.278358 2 C px
311 2.882293 12 O s 226 -2.712812 9 C s
Vector 254 Occ=0.000000D+00 E= 1.625394D+00
MO Center= -2.7D-01, -7.1D-02, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.462913 3 C s 14 4.336374 1 C s
172 -3.789457 7 C s 38 -3.390043 2 C px
438 2.924485 19 H s 37 -2.531523 2 C s
437 2.537238 19 H s 361 2.506791 14 C s
334 -2.264513 13 C s 253 2.245098 10 N s
Vector 255 Occ=0.000000D+00 E= 1.628287D+00
MO Center= -1.3D+00, -2.2D-02, -1.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 11.051189 14 C s 226 8.487256 9 C s
39 7.048696 2 C py 64 -5.843795 3 C s
172 -5.301599 7 C s 37 -5.192962 2 C s
14 4.754469 1 C s 363 4.049903 14 C py
42 -3.712435 2 C px 65 3.722274 3 C px
Vector 256 Occ=0.000000D+00 E= 1.650147D+00
MO Center= -9.5D-01, -4.9D-01, -2.3D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.633369 1 C s 361 6.193023 14 C s
37 -5.893432 2 C s 334 -5.667058 13 C s
64 5.030709 3 C s 362 5.037291 14 C px
226 4.978454 9 C s 335 4.413618 13 C px
122 -3.497246 5 O s 10 3.076705 1 C s
Vector 257 Occ=0.000000D+00 E= 1.653572D+00
MO Center= -3.3D-01, -1.3D-01, 1.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 7.806442 3 C px 361 7.292868 14 C s
172 -6.895906 7 C s 39 6.749263 2 C py
64 -6.687012 3 C s 95 6.009447 4 N s
122 -5.772246 5 O s 91 5.071445 4 N s
334 -4.541800 13 C s 42 -3.947424 2 C px
Vector 258 Occ=0.000000D+00 E= 1.675349D+00
MO Center= 7.5D-01, 1.1D-02, 2.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.930869 9 C s 257 -7.033982 10 N s
361 5.508137 14 C s 253 -5.272708 10 N s
334 -3.973791 13 C s 37 -3.842122 2 C s
231 3.766275 9 C px 363 3.624404 14 C py
284 3.524478 11 O s 38 -3.449767 2 C px
Vector 259 Occ=0.000000D+00 E= 1.693403D+00
MO Center= 1.3D+00, -4.5D-03, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 12.197907 10 N s 311 -7.209652 12 O s
334 6.103153 13 C s 231 -5.456715 9 C px
361 -5.365113 14 C s 226 -5.048244 9 C s
253 -4.597945 10 N s 172 4.560135 7 C s
284 -3.817924 11 O s 307 3.529025 12 O s
Vector 260 Occ=0.000000D+00 E= 1.701899D+00
MO Center= -4.4D-01, -3.6D-01, 1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 16.000497 3 C s 37 -12.573273 2 C s
334 -10.642733 13 C s 14 -9.794105 1 C s
226 6.856977 9 C s 39 -6.587125 2 C py
361 6.428975 14 C s 66 -5.292500 3 C py
10 -4.634294 1 C s 284 -4.438938 11 O s
Vector 261 Occ=0.000000D+00 E= 1.712439D+00
MO Center= 4.6D-01, -4.2D-02, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.650463 1 C s 257 -8.144490 10 N s
64 6.570029 3 C s 95 -5.548106 4 N s
41 -5.104160 2 C s 230 -5.058782 9 C s
231 4.462247 9 C px 284 4.435128 11 O s
42 4.175391 2 C px 226 -3.768835 9 C s
Vector 262 Occ=0.000000D+00 E= 1.720031D+00
MO Center= -1.1D+00, 4.6D-01, -1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.524326 4 N s 149 -5.150566 6 O s
91 -4.087344 4 N s 388 3.892675 15 O s
122 -3.643182 5 O s 38 -3.404776 2 C px
64 3.210799 3 C s 145 3.159671 6 O s
363 3.124458 14 C py 253 2.770291 10 N s
Vector 263 Occ=0.000000D+00 E= 1.728272D+00
MO Center= -2.0D-01, -7.0D-03, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.249023 4 N s 257 -8.439405 10 N s
14 -6.202843 1 C s 149 -5.404952 6 O s
284 4.698371 11 O s 231 4.389576 9 C px
70 -4.280060 3 C py 42 -4.196978 2 C px
122 -4.032411 5 O s 39 -3.810551 2 C py
Vector 264 Occ=0.000000D+00 E= 1.739596D+00
MO Center= -1.3D-01, 3.2D-02, 1.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 12.401090 9 C s 334 -8.629404 13 C s
39 7.146731 2 C py 64 -6.938271 3 C s
228 -6.061864 9 C py 65 5.947619 3 C px
253 -5.404072 10 N s 363 5.375493 14 C py
95 -4.977957 4 N s 336 -4.889957 13 C py
Vector 265 Occ=0.000000D+00 E= 1.752139D+00
MO Center= 1.0D-01, 5.0D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 9.548941 9 C s 95 -8.407083 4 N s
64 7.247083 3 C s 14 6.933803 1 C s
149 6.939297 6 O s 334 -5.200669 13 C s
10 5.130561 1 C s 91 -5.063105 4 N s
66 4.831717 3 C py 96 -4.716671 4 N px
Vector 266 Occ=0.000000D+00 E= 1.772714D+00
MO Center= 2.0D-01, -3.7D-01, 1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 10.974960 13 C s 10 -8.099942 1 C s
14 -8.122450 1 C s 226 -7.421287 9 C s
38 -6.292693 2 C px 64 5.877402 3 C s
228 5.215994 9 C py 66 -4.765979 3 C py
361 -4.678430 14 C s 39 -4.528623 2 C py
Vector 267 Occ=0.000000D+00 E= 1.791544D+00
MO Center= 2.2D-01, -7.5D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 15.616706 13 C s 361 -13.673612 14 C s
14 7.926587 1 C s 172 6.718027 7 C s
37 6.484254 2 C s 227 6.114038 9 C px
64 -5.867717 3 C s 38 5.200428 2 C px
335 -4.900193 13 C px 362 -4.783152 14 C px
Vector 268 Occ=0.000000D+00 E= 1.804489D+00
MO Center= 3.5D-01, -3.5D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.503494 2 C s 361 -10.460991 14 C s
311 7.777499 12 O s 38 7.530997 2 C px
259 -7.045735 10 N py 284 -7.074612 11 O s
64 -6.934573 3 C s 172 6.069602 7 C s
334 5.900971 13 C s 363 -5.162818 14 C py
Vector 269 Occ=0.000000D+00 E= 1.818176D+00
MO Center= 1.3D+00, -7.7D-02, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.773822 2 C s 311 -4.742196 12 O s
284 4.156315 11 O s 259 4.107251 10 N py
14 -3.581315 1 C s 227 -3.218323 9 C px
257 3.058752 10 N s 65 -2.774642 3 C px
361 -2.748808 14 C s 69 -2.697240 3 C px
Vector 270 Occ=0.000000D+00 E= 1.835489D+00
MO Center= -8.8D-01, 1.1D+00, -4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 9.900152 14 C s 334 -8.258820 13 C s
37 -7.015899 2 C s 38 -4.658554 2 C px
66 -4.461880 3 C py 122 -4.470532 5 O s
95 4.293625 4 N s 149 3.814526 6 O s
228 -3.677487 9 C py 92 3.497041 4 N px
Vector 271 Occ=0.000000D+00 E= 1.841117D+00
MO Center= 5.3D-01, 2.5D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 9.261330 5 O s 284 -7.743670 11 O s
96 7.053392 4 N px 334 -6.957147 13 C s
149 -6.658466 6 O s 311 6.593762 12 O s
361 6.606952 14 C s 259 -6.505801 10 N py
14 6.346205 1 C s 177 6.250209 7 C px
Vector 272 Occ=0.000000D+00 E= 1.851461D+00
MO Center= -2.6D-01, 9.7D-01, -2.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 7.720981 7 C s 226 -6.971376 9 C s
14 6.371231 1 C s 149 5.058278 6 O s
122 -4.840800 5 O s 96 -4.479369 4 N px
65 -4.446560 3 C px 361 -4.451690 14 C s
334 3.646810 13 C s 41 -3.496646 2 C s
Vector 273 Occ=0.000000D+00 E= 1.872416D+00
MO Center= -7.8D-01, 9.9D-01, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 7.478567 3 C py 361 7.289794 14 C s
334 -5.742709 13 C s 93 5.456999 4 N py
91 -5.143511 4 N s 39 5.065784 2 C py
95 -4.352311 4 N s 363 3.614630 14 C py
227 -3.403959 9 C px 336 -3.136976 13 C py
Vector 274 Occ=0.000000D+00 E= 1.914983D+00
MO Center= 8.6D-01, 3.8D-01, -1.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.697071 13 C s 362 -4.840259 14 C px
37 4.402148 2 C s 39 4.312239 2 C py
361 -4.284896 14 C s 66 4.230415 3 C py
226 -4.026949 9 C s 172 -3.735649 7 C s
38 3.648872 2 C px 65 3.196117 3 C px
Vector 275 Occ=0.000000D+00 E= 1.916468D+00
MO Center= -6.8D-02, -1.1D+00, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 -8.366553 13 C s 226 7.913949 9 C s
172 -6.186036 7 C s 361 6.112184 14 C s
37 -4.284893 2 C s 174 4.267957 7 C py
227 -4.134893 9 C px 95 -3.702795 4 N s
64 3.160476 3 C s 228 3.131271 9 C py
Vector 276 Occ=0.000000D+00 E= 1.929574D+00
MO Center= 1.1D+00, 4.1D-01, 9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 10.051111 13 C s 65 9.332684 3 C px
173 8.292888 7 C px 226 -8.045300 9 C s
172 -6.492576 7 C s 66 6.235549 3 C py
39 6.050782 2 C py 64 6.032887 3 C s
362 -5.766381 14 C px 257 -4.255572 10 N s
Vector 277 Occ=0.000000D+00 E= 1.960234D+00
MO Center= -9.1D-01, 6.9D-01, -3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 9.699614 14 C s 334 -7.270952 13 C s
37 -6.499261 2 C s 64 5.546921 3 C s
363 4.951132 14 C py 38 -4.792496 2 C px
14 -4.088282 1 C s 92 -3.612873 4 N px
226 2.557853 9 C s 362 2.289164 14 C px
Vector 278 Occ=0.000000D+00 E= 1.979981D+00
MO Center= 1.6D+00, 3.5D-01, 4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
228 10.055670 9 C py 334 8.387460 13 C s
255 -6.304583 10 N py 39 -5.903606 2 C py
336 4.901923 13 C py 65 -4.727648 3 C px
226 -4.517273 9 C s 280 -4.448617 11 O s
66 -4.083652 3 C py 361 -3.976604 14 C s
Vector 279 Occ=0.000000D+00 E= 1.992032D+00
MO Center= 9.3D-02, 4.5D-01, -3.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 17.614723 2 C s 64 -12.288880 3 C s
361 -8.873915 14 C s 334 7.851687 13 C s
38 7.329134 2 C px 363 -7.006586 14 C py
228 6.889042 9 C py 66 5.676089 3 C py
253 5.154565 10 N s 174 5.049962 7 C py
Vector 280 Occ=0.000000D+00 E= 2.032649D+00
MO Center= 1.7D-01, 1.3D-01, 6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 14.026303 2 C s 64 -8.445449 3 C s
66 5.834742 3 C py 361 -5.374688 14 C s
38 4.447586 2 C px 14 4.314401 1 C s
253 -3.873575 10 N s 172 -3.369431 7 C s
226 3.087539 9 C s 41 -2.526363 2 C s
Vector 281 Occ=0.000000D+00 E= 2.044008D+00
MO Center= 8.9D-01, -3.2D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.295774 7 C s 253 -4.422215 10 N s
361 -3.607876 14 C s 64 -3.278764 3 C s
38 2.729047 2 C px 457 2.733356 21 H s
363 -2.706865 14 C py 65 -2.573216 3 C px
91 2.571711 4 N s 39 -2.306663 2 C py
Vector 282 Occ=0.000000D+00 E= 2.055418D+00
MO Center= 9.6D-01, 5.1D-03, -1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 12.773954 13 C s 228 9.679230 9 C py
172 -7.343189 7 C s 253 -5.819691 10 N s
336 4.318160 13 C py 255 -4.293973 10 N py
37 4.134499 2 C s 64 -3.933810 3 C s
362 -3.462165 14 C px 227 3.159146 9 C px
Vector 283 Occ=0.000000D+00 E= 2.086194D+00
MO Center= -1.6D-01, -6.5D-02, -2.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.377872 2 C s 91 -6.377889 4 N s
172 -5.912356 7 C s 226 5.732840 9 C s
64 4.882182 3 C s 253 -3.708594 10 N s
361 -3.643727 14 C s 66 3.463543 3 C py
334 -2.368798 13 C s 92 -2.324999 4 N px
Vector 284 Occ=0.000000D+00 E= 2.107490D+00
MO Center= -7.3D-01, -7.6D-01, -2.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.217379 2 C s 172 -4.672453 7 C s
64 -3.181733 3 C s 228 3.080172 9 C py
14 3.039372 1 C s 91 2.844956 4 N s
38 2.767354 2 C px 65 2.631734 3 C px
10 2.211130 1 C s 363 -2.217891 14 C py
Vector 285 Occ=0.000000D+00 E= 2.135932D+00
MO Center= -5.7D-01, 4.9D-01, -8.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.026207 2 C s 226 -6.732865 9 C s
91 -6.093654 4 N s 14 -5.235851 1 C s
64 5.075373 3 C s 253 4.422691 10 N s
362 3.635556 14 C px 334 -3.480288 13 C s
173 3.214217 7 C px 69 -2.989729 3 C px
Vector 286 Occ=0.000000D+00 E= 2.154502D+00
MO Center= 1.7D+00, 2.1D-01, 4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.993895 3 C s 172 -3.726197 7 C s
226 -2.452460 9 C s 91 -2.156648 4 N s
173 2.111997 7 C px 65 2.012742 3 C px
253 1.642562 10 N s 145 1.295781 6 O s
334 1.086552 13 C s 228 1.012262 9 C py
Vector 287 Occ=0.000000D+00 E= 2.177119D+00
MO Center= -2.5D-01, 3.9D-01, 5.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.576452 9 C s 64 -4.059157 3 C s
253 -3.457261 10 N s 173 -3.374373 7 C px
91 3.156631 4 N s 334 3.127874 13 C s
457 -2.990572 21 H s 39 2.543395 2 C py
174 2.300152 7 C py 347 -1.918685 13 C d -2
Vector 288 Occ=0.000000D+00 E= 2.196742D+00
MO Center= -9.6D-01, 1.1D-01, -2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 -2.891242 13 C px 65 2.808182 3 C px
362 -2.787368 14 C px 226 2.710964 9 C s
66 2.489001 3 C py 363 2.395551 14 C py
50 2.012833 2 C d -2 172 -1.910009 7 C s
39 1.852855 2 C py 173 1.766053 7 C px
Vector 289 Occ=0.000000D+00 E= 2.209941D+00
MO Center= 4.8D-01, 5.1D-01, -4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.143527 7 C s 226 -3.281767 9 C s
173 -2.532563 7 C px 64 -2.430426 3 C s
65 -2.269799 3 C px 38 1.533528 2 C px
149 -1.522281 6 O s 253 1.478440 10 N s
200 1.466998 8 O px 203 1.300251 8 O s
Vector 290 Occ=0.000000D+00 E= 2.251904D+00
MO Center= 9.5D-02, -7.5D-01, -2.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.283008 2 C s 361 -4.797562 14 C s
172 4.328300 7 C s 467 4.199836 22 H s
334 3.916835 13 C s 64 -3.845596 3 C s
388 -3.829119 15 O s 38 3.656187 2 C px
65 -2.951471 3 C px 14 -2.902013 1 C s
Vector 291 Occ=0.000000D+00 E= 2.278996D+00
MO Center= -8.3D-02, -9.8D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
467 4.746898 22 H s 64 4.379514 3 C s
172 -4.265034 7 C s 388 -4.235945 15 O s
14 -3.831726 1 C s 65 2.856913 3 C px
226 2.858529 9 C s 38 -2.831353 2 C px
173 2.726969 7 C px 37 -2.700756 2 C s
Vector 292 Occ=0.000000D+00 E= 2.301873D+00
MO Center= 4.6D-01, 9.7D-01, 4.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.665021 2 C s 334 3.253256 13 C s
172 3.165435 7 C s 66 2.835727 3 C py
199 -2.604005 8 O s 14 -2.396357 1 C s
64 -2.273584 3 C s 226 -2.215257 9 C s
175 -2.168033 7 C pz 39 1.934857 2 C py
Vector 293 Occ=0.000000D+00 E= 2.361033D+00
MO Center= 7.7D-01, 5.3D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 3.266752 8 O s 172 -2.554063 7 C s
447 -2.358182 20 H s 14 -2.235583 1 C s
226 2.031052 9 C s 64 -1.876686 3 C s
177 -1.792289 7 C px 149 1.624162 6 O s
201 1.601616 8 O py 37 1.522727 2 C s
Vector 294 Occ=0.000000D+00 E= 2.397924D+00
MO Center= -7.8D-02, 3.5D-01, -5.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
199 5.893677 8 O s 172 -3.582549 7 C s
334 -3.353296 13 C s 361 3.339236 14 C s
175 3.086598 7 C pz 203 2.699848 8 O s
37 -2.589340 2 C s 202 2.279292 8 O pz
228 -2.271025 9 C py 64 2.044258 3 C s
Vector 295 Occ=0.000000D+00 E= 2.413302D+00
MO Center= 5.0D-01, 1.4D-01, -8.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
447 6.758120 20 H s 199 -6.030965 8 O s
173 4.650265 7 C px 228 -4.653870 9 C py
64 3.908877 3 C s 201 -3.766009 8 O py
361 3.239183 14 C s 174 -3.109178 7 C py
65 2.737536 3 C px 226 -2.556022 9 C s
Vector 296 Occ=0.000000D+00 E= 2.444217D+00
MO Center= -9.4D-01, -1.5D+00, -1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -9.664183 3 C s 14 9.456820 1 C s
172 6.707762 7 C s 388 -6.265786 15 O s
226 -5.718571 9 C s 363 -5.448210 14 C py
41 -4.820511 2 C s 37 4.791050 2 C s
42 3.837181 2 C px 54 -3.848720 2 C d 2
Vector 297 Occ=0.000000D+00 E= 2.460642D+00
MO Center= 1.7D-01, -2.8D-01, -3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 4.016504 8 O s 361 -3.914773 14 C s
363 3.928871 14 C py 175 3.748455 7 C pz
228 -3.752941 9 C py 447 3.259643 20 H s
334 -3.165463 13 C s 392 2.958351 15 O s
64 2.917493 3 C s 38 -2.881305 2 C px
Vector 298 Occ=0.000000D+00 E= 2.494966D+00
MO Center= -3.9D-01, -1.1D+00, -1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 4.681790 7 C s 388 -4.041701 15 O s
14 3.686397 1 C s 226 -3.481699 9 C s
457 3.216578 21 H s 374 3.033164 14 C d -2
347 2.962812 13 C d -2 65 -2.867846 3 C px
467 2.874740 22 H s 227 2.701872 9 C px
Vector 299 Occ=0.000000D+00 E= 2.580923D+00
MO Center= 1.0D+00, 3.5D-01, 4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 6.458292 10 N s 91 5.407752 4 N s
280 -4.856682 11 O s 14 4.346480 1 C s
226 -3.998872 9 C s 334 3.641661 13 C s
145 -3.393155 6 O s 172 2.627584 7 C s
282 -2.594034 11 O py 42 2.470205 2 C px
Vector 300 Occ=0.000000D+00 E= 2.596318D+00
MO Center= 2.2D-01, 1.0D+00, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.344617 4 N s 253 -6.845057 10 N s
226 4.671294 9 C s 145 -4.583082 6 O s
280 4.392558 11 O s 118 -3.386305 5 O s
64 -3.158873 3 C s 93 2.654866 4 N py
147 2.541674 6 O py 173 -2.526039 7 C px
Vector 301 Occ=0.000000D+00 E= 2.601981D+00
MO Center= 1.7D+00, 4.7D-01, 5.7D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 6.579030 12 O s 255 -4.925763 10 N py
334 4.266700 13 C s 309 -3.893923 12 O py
253 -3.722767 10 N s 228 3.695615 9 C py
95 2.965692 4 N s 118 2.657058 5 O s
14 -2.629085 1 C s 177 -2.596076 7 C px
Vector 302 Occ=0.000000D+00 E= 2.625332D+00
MO Center= -1.2D+00, 1.3D+00, -7.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.013425 2 C s 118 -6.320741 5 O s
92 -5.593449 4 N px 64 -4.696637 3 C s
172 -4.681308 7 C s 66 4.365101 3 C py
145 4.164938 6 O s 38 4.105926 2 C px
334 4.084431 13 C s 119 -3.983756 5 O px
Vector 303 Occ=0.000000D+00 E= 2.666673D+00
MO Center= -1.4D+00, 4.7D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.625104 1 C s 92 -3.317064 4 N px
95 3.249338 4 N s 145 3.194364 6 O s
122 -2.838095 5 O s 38 -2.597876 2 C px
41 -2.595044 2 C s 226 2.570286 9 C s
42 2.460026 2 C px 65 2.453632 3 C px
Vector 304 Occ=0.000000D+00 E= 2.682806D+00
MO Center= 1.5D+00, -4.8D-01, 5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
255 7.460210 10 N py 228 -5.838935 9 C py
280 5.055920 11 O s 307 -4.515308 12 O s
284 4.048769 11 O s 95 4.011989 4 N s
172 3.969884 7 C s 311 -3.656405 12 O s
259 3.450536 10 N py 457 -2.282858 21 H s
Vector 305 Occ=0.000000D+00 E= 2.691475D+00
MO Center= -2.2D+00, -2.3D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
145 3.325746 6 O s 172 -2.873653 7 C s
92 -2.744823 4 N px 14 2.521738 1 C s
65 2.447216 3 C px 407 -2.452657 16 H s
93 -2.205485 4 N py 417 2.064347 17 H s
226 2.025085 9 C s 91 -1.969551 4 N s
Vector 306 Occ=0.000000D+00 E= 2.726960D+00
MO Center= 1.8D+00, -5.3D-01, 6.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 8.723315 10 N s 172 5.928398 7 C s
226 -4.077985 9 C s 311 -3.394160 12 O s
92 2.671920 4 N px 231 -2.536360 9 C px
334 -2.489371 13 C s 65 -2.427898 3 C px
228 -2.231692 9 C py 118 2.169323 5 O s
Vector 307 Occ=0.000000D+00 E= 2.767190D+00
MO Center= -9.3D-01, 1.5D+00, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 9.225859 4 N s 64 -8.172921 3 C s
149 -4.393357 6 O s 257 -3.871233 10 N s
70 -3.333167 3 C py 172 3.198311 7 C s
39 2.770831 2 C py 362 -2.573086 14 C px
92 2.532664 4 N px 91 2.337230 4 N s
Vector 308 Occ=0.000000D+00 E= 2.793701D+00
MO Center= -1.1D+00, -1.6D+00, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 4.748348 10 N s 226 -4.368160 9 C s
37 4.006988 2 C s 228 3.827631 9 C py
14 -3.630091 1 C s 42 -3.627991 2 C px
95 3.307533 4 N s 361 -3.246302 14 C s
336 3.226091 13 C py 363 -3.219202 14 C py
Vector 309 Occ=0.000000D+00 E= 2.834399D+00
MO Center= -6.2D-01, -1.3D+00, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.228632 7 C s 95 -3.985434 4 N s
10 2.671347 1 C s 427 -2.340623 18 H s
64 -2.161088 3 C s 38 2.032256 2 C px
174 -1.918834 7 C py 361 -1.905032 14 C s
70 1.839859 3 C py 226 -1.799086 9 C s
Vector 310 Occ=0.000000D+00 E= 2.876369D+00
MO Center= 3.3D-02, 2.4D-01, -5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 7.191403 7 C s 37 -5.717428 2 C s
64 4.636016 3 C s 228 -4.485505 9 C py
334 -3.493784 13 C s 38 -3.125772 2 C px
66 -2.958320 3 C py 39 -2.755374 2 C py
437 -2.420552 19 H s 10 -2.370825 1 C s
Vector 311 Occ=0.000000D+00 E= 2.893151D+00
MO Center= -1.4D-01, -2.6D-01, -3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.820677 1 C s 41 -4.054280 2 C s
42 3.998392 2 C px 64 -3.820279 3 C s
69 3.703973 3 C px 230 -3.152339 9 C s
172 2.993995 7 C s 226 -2.735904 9 C s
259 2.644399 10 N py 361 -2.577501 14 C s
Vector 312 Occ=0.000000D+00 E= 2.948880D+00
MO Center= 6.5D-01, -1.2D+00, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 7.000427 9 C s 361 4.789422 14 C s
334 -4.657525 13 C s 336 -4.122947 13 C py
172 -3.875554 7 C s 335 3.713885 13 C px
227 -3.576665 9 C px 363 2.806787 14 C py
362 2.621068 14 C px 37 -2.494638 2 C s
Vector 313 Occ=0.000000D+00 E= 2.981450D+00
MO Center= 3.3D-02, -1.0D+00, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.834815 3 C s 37 2.745147 2 C s
66 1.987379 3 C py 226 1.834031 9 C s
336 -1.774908 13 C py 39 1.474748 2 C py
334 1.296473 13 C s 228 1.197393 9 C py
374 1.123236 14 C d -2 175 -1.117037 7 C pz
Vector 314 Occ=0.000000D+00 E= 3.038091D+00
MO Center= -6.8D-02, -1.1D+00, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 2.557165 13 C s 39 2.400148 2 C py
37 2.311097 2 C s 172 -2.015619 7 C s
65 1.966774 3 C px 362 -1.737585 14 C px
467 -1.700175 22 H s 64 -1.665682 3 C s
417 1.296837 17 H s 226 -1.143269 9 C s
Vector 315 Occ=0.000000D+00 E= 3.049212D+00
MO Center= -6.4D-01, -4.9D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.017791 1 C s 361 3.010099 14 C s
37 -2.289834 2 C s 122 -2.173906 5 O s
14 -2.116935 1 C s 172 -2.115128 7 C s
259 1.953669 10 N py 334 -1.921874 13 C s
177 -1.745761 7 C px 96 -1.588364 4 N px
Vector 316 Occ=0.000000D+00 E= 3.079169D+00
MO Center= -8.7D-01, -5.7D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.806306 1 C s 37 -3.668560 2 C s
407 -2.242976 16 H s 69 1.803420 3 C px
122 -1.755866 5 O s 95 1.739126 4 N s
12 1.591390 1 C py 96 -1.589441 4 N px
259 1.490375 10 N py 177 -1.374473 7 C px
Vector 317 Occ=0.000000D+00 E= 3.141363D+00
MO Center= -4.8D-01, 2.4D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.837491 7 C s 437 -3.426639 19 H s
14 -3.012209 1 C s 174 2.867761 7 C py
173 -2.548358 7 C px 65 -2.503922 3 C px
64 -2.478400 3 C s 95 1.819165 4 N s
226 1.800867 9 C s 91 -1.535715 4 N s
Vector 318 Occ=0.000000D+00 E= 3.159426D+00
MO Center= -5.3D-01, -7.1D-01, 7.4D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 5.324060 7 C s 361 -2.041590 14 C s
37 1.941271 2 C s 64 -1.901343 3 C s
226 -1.672978 9 C s 65 -1.496775 3 C px
199 -1.437744 8 O s 14 1.408573 1 C s
363 -1.239245 14 C py 70 1.203983 3 C py
Vector 319 Occ=0.000000D+00 E= 3.176928D+00
MO Center= -1.5D+00, -6.5D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.246636 1 C s 38 4.744572 2 C px
37 -3.758233 2 C s 407 -2.748945 16 H s
417 -2.488677 17 H s 427 -2.090173 18 H s
39 1.872145 2 C py 95 1.794753 4 N s
11 1.621789 1 C px 228 1.624599 9 C py
Vector 320 Occ=0.000000D+00 E= 3.203626D+00
MO Center= -1.1D+00, -6.5D-01, -5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.611879 1 C s 37 4.785247 2 C s
42 4.383766 2 C px 41 -3.940324 2 C s
64 -3.953087 3 C s 230 -3.679813 9 C s
38 2.752703 2 C px 69 2.409278 3 C px
363 -2.139736 14 C py 228 2.006762 9 C py
Vector 321 Occ=0.000000D+00 E= 3.228407D+00
MO Center= -1.8D+00, -4.0D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.286496 7 C s 334 1.876337 13 C s
361 -1.833135 14 C s 64 -1.710738 3 C s
407 -1.654608 16 H s 437 -1.618344 19 H s
174 1.531259 7 C py 417 1.494813 17 H s
336 1.442523 13 C py 37 1.381190 2 C s
Vector 322 Occ=0.000000D+00 E= 3.250603D+00
MO Center= -3.3D-01, -2.1D-01, 2.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.294786 1 C s 361 -5.958164 14 C s
37 5.242239 2 C s 42 4.970675 2 C px
38 4.286236 2 C px 334 4.161102 13 C s
437 -3.914832 19 H s 41 -3.762138 2 C s
64 -3.719895 3 C s 230 -3.701220 9 C s
Vector 323 Occ=0.000000D+00 E= 3.276160D+00
MO Center= 2.3D-01, -6.6D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 4.051202 3 C px 39 3.821266 2 C py
361 3.771246 14 C s 173 3.263158 7 C px
37 -3.201243 2 C s 363 2.892972 14 C py
172 -2.573565 7 C s 362 -2.272226 14 C px
336 -2.199638 13 C py 10 2.186614 1 C s
Vector 324 Occ=0.000000D+00 E= 3.285644D+00
MO Center= -1.7D+00, -6.9D-01, -2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.316655 3 C s 10 -3.718136 1 C s
14 -3.256232 1 C s 39 -3.066622 2 C py
38 -2.636448 2 C px 42 -2.605204 2 C px
362 2.531736 14 C px 407 2.440224 16 H s
172 -2.183048 7 C s 230 1.997186 9 C s
Vector 325 Occ=0.000000D+00 E= 3.297241D+00
MO Center= -6.9D-01, -6.3D-01, 3.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.268767 1 C s 14 6.312136 1 C s
38 3.762378 2 C px 42 3.049371 2 C px
66 3.019231 3 C py 41 -2.795682 2 C s
417 -2.726851 17 H s 64 -2.462463 3 C s
407 -2.463674 16 H s 230 -2.200647 9 C s
Vector 326 Occ=0.000000D+00 E= 3.319498D+00
MO Center= 5.9D-02, -6.4D-01, 4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.443551 9 C s 64 -3.491767 3 C s
361 3.140148 14 C s 253 -2.516692 10 N s
363 1.860037 14 C py 39 1.683493 2 C py
37 -1.555705 2 C s 14 1.481225 1 C s
174 1.471497 7 C py 173 -1.278346 7 C px
Vector 327 Occ=0.000000D+00 E= 3.344734D+00
MO Center= -7.4D-01, -5.1D-01, -4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -6.184550 14 C s 14 5.967190 1 C s
37 3.187020 2 C s 41 -2.959087 2 C s
39 -2.738261 2 C py 42 2.664187 2 C px
230 -2.640638 9 C s 172 2.623335 7 C s
10 2.585579 1 C s 336 2.508759 13 C py
Vector 328 Occ=0.000000D+00 E= 3.358205D+00
MO Center= -8.2D-01, -7.5D-01, -1.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.646092 3 C s 388 2.339707 15 O s
14 2.121238 1 C s 361 -1.777477 14 C s
226 1.710422 9 C s 231 1.548168 9 C px
95 -1.382766 4 N s 70 1.283288 3 C py
172 -1.275923 7 C s 367 1.274750 14 C py
Vector 329 Occ=0.000000D+00 E= 3.390205D+00
MO Center= 6.9D-02, -3.3D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.780795 13 C s 228 3.227734 9 C py
226 -2.322296 9 C s 257 2.220343 10 N s
10 2.169195 1 C s 255 -2.111674 10 N py
64 -1.943829 3 C s 14 1.811307 1 C s
347 1.774665 13 C d -2 361 -1.611079 14 C s
Vector 330 Occ=0.000000D+00 E= 3.404672D+00
MO Center= -7.1D-01, -1.0D+00, 3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 5.943223 14 C s 172 -5.345040 7 C s
226 4.640912 9 C s 10 4.288879 1 C s
14 3.882841 1 C s 336 -3.488371 13 C py
37 -3.366450 2 C s 39 2.970321 2 C py
65 2.881247 3 C px 363 2.871639 14 C py
Vector 331 Occ=0.000000D+00 E= 3.422249D+00
MO Center= -9.4D-01, -7.7D-01, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.798946 1 C s 14 3.913739 1 C s
361 -3.912486 14 C s 39 3.429277 2 C py
38 3.298568 2 C px 37 3.091956 2 C s
66 3.025935 3 C py 65 2.933677 3 C px
334 2.836824 13 C s 42 2.200027 2 C px
Vector 332 Occ=0.000000D+00 E= 3.426365D+00
MO Center= -5.3D-02, -1.3D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.263282 2 C py 10 5.031480 1 C s
64 -4.510658 3 C s 65 3.693087 3 C px
66 3.154380 3 C py 38 2.946174 2 C px
362 -2.744260 14 C px 361 2.691150 14 C s
172 -2.171125 7 C s 173 2.044035 7 C px
Vector 333 Occ=0.000000D+00 E= 3.453966D+00
MO Center= -2.2D-01, -2.8D-01, -4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.800453 3 C s 226 3.770559 9 C s
14 -3.403385 1 C s 42 -2.399093 2 C px
39 -2.270601 2 C py 41 1.900968 2 C s
175 -1.888097 7 C pz 43 -1.648820 2 C py
230 1.619119 9 C s 199 -1.602660 8 O s
Vector 334 Occ=0.000000D+00 E= 3.459048D+00
MO Center= -9.5D-01, -6.3D-01, -6.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.601613 1 C s 37 -4.484389 2 C s
38 3.794976 2 C px 11 2.994897 1 C px
39 2.555745 2 C py 362 -1.975098 14 C px
253 1.456244 10 N s 66 1.313466 3 C py
257 -1.310518 10 N s 361 1.275413 14 C s
Vector 335 Occ=0.000000D+00 E= 3.513147D+00
MO Center= -1.0D+00, -3.2D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.667096 1 C s 38 6.339378 2 C px
64 -5.235328 3 C s 14 5.004337 1 C s
172 3.896487 7 C s 228 -3.316681 9 C py
11 3.073596 1 C px 42 2.813046 2 C px
334 -2.770885 13 C s 39 2.744361 2 C py
Vector 336 Occ=0.000000D+00 E= 3.518585D+00
MO Center= -1.1D+00, -5.5D-01, -7.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.590303 1 C s 38 4.612197 2 C px
172 3.192279 7 C s 95 -2.978074 4 N s
66 2.459835 3 C py 11 2.263103 1 C px
334 -2.273252 13 C s 14 2.254751 1 C s
437 -2.120136 19 H s 65 -2.028906 3 C px
Vector 337 Occ=0.000000D+00 E= 3.539987D+00
MO Center= -1.0D+00, -8.6D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -2.176987 14 C s 38 2.162850 2 C px
172 2.157484 7 C s 66 2.024991 3 C py
228 -1.760791 9 C py 362 -1.580259 14 C px
174 -1.527515 7 C py 335 -1.505974 13 C px
226 -1.437476 9 C s 37 1.410861 2 C s
Vector 338 Occ=0.000000D+00 E= 3.550480D+00
MO Center= -6.5D-02, -7.4D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 4.272749 9 C s 334 -2.822490 13 C s
14 2.484605 1 C s 257 -1.569088 10 N s
174 1.548609 7 C py 336 -1.420348 13 C py
42 1.360540 2 C px 437 -1.279949 19 H s
41 -1.192941 2 C s 253 -1.151490 10 N s
Vector 339 Occ=0.000000D+00 E= 3.563337D+00
MO Center= 3.3D-02, -1.1D-01, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 3.913626 2 C px 66 3.923164 3 C py
226 3.474632 9 C s 10 3.101262 1 C s
91 -2.798093 4 N s 253 -2.498275 10 N s
362 -2.416014 14 C px 361 -2.347756 14 C s
228 -2.308290 9 C py 335 -2.306405 13 C px
Vector 340 Occ=0.000000D+00 E= 3.605191D+00
MO Center= -6.6D-01, -5.6D-01, -6.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.854076 2 C s 226 4.036808 9 C s
38 3.042239 2 C px 64 -2.671135 3 C s
361 -2.546401 14 C s 334 -2.109449 13 C s
65 -1.873346 3 C px 66 1.848527 3 C py
175 -1.563941 7 C pz 363 -1.545640 14 C py
Vector 341 Occ=0.000000D+00 E= 3.617118D+00
MO Center= -2.1D-01, -6.1D-01, 5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.444573 13 C s 37 -3.076531 2 C s
228 2.623981 9 C py 172 -2.293322 7 C s
64 2.072078 3 C s 175 -2.047976 7 C pz
199 -1.210585 8 O s 255 -1.160357 10 N py
407 1.131417 16 H s 203 -0.970139 8 O s
Vector 342 Occ=0.000000D+00 E= 3.626054D+00
MO Center= -1.5D-01, -5.6D-01, 1.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 5.231816 13 C s 361 -3.074195 14 C s
65 -2.779607 3 C px 38 2.553659 2 C px
10 2.172522 1 C s 173 -2.159258 7 C px
14 -2.091026 1 C s 64 -1.957808 3 C s
437 1.744435 19 H s 172 1.572795 7 C s
Vector 343 Occ=0.000000D+00 E= 3.636900D+00
MO Center= -2.7D-02, -3.1D-01, -1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.546004 13 C s 64 4.238612 3 C s
361 -3.612912 14 C s 226 -3.567068 9 C s
335 -2.687757 13 C px 65 2.553337 3 C px
173 2.415478 7 C px 10 -2.202555 1 C s
227 1.872839 9 C px 38 -1.825818 2 C px
Vector 344 Occ=0.000000D+00 E= 3.643438D+00
MO Center= -2.7D-01, -8.2D-01, 9.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 4.826017 14 C s 64 -4.254449 3 C s
335 2.829400 13 C px 362 2.630663 14 C px
37 2.401214 2 C s 334 -2.404668 13 C s
173 -2.047340 7 C px 363 2.037411 14 C py
38 -2.018271 2 C px 228 1.969900 9 C py
Vector 345 Occ=0.000000D+00 E= 3.658190D+00
MO Center= -1.1D+00, -3.7D-01, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.492565 1 C s 38 3.947229 2 C px
10 3.672838 1 C s 64 -3.385115 3 C s
361 -3.110262 14 C s 334 2.996314 13 C s
65 -2.882392 3 C px 407 -2.613290 16 H s
173 -2.513789 7 C px 363 -2.498489 14 C py
Vector 346 Occ=0.000000D+00 E= 3.670266D+00
MO Center= -2.7D-01, -4.1D-01, 4.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.020507 2 C s 228 -5.798421 9 C py
334 -5.796985 13 C s 173 5.357946 7 C px
65 4.539546 3 C px 66 3.406478 3 C py
64 3.208909 3 C s 10 -2.697714 1 C s
336 -2.671448 13 C py 174 -2.626416 7 C py
Vector 347 Occ=0.000000D+00 E= 3.696506D+00
MO Center= -3.0D-01, -6.9D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.806142 2 C s 226 6.162096 9 C s
361 -5.512620 14 C s 64 -4.989112 3 C s
334 -3.142762 13 C s 363 -2.931355 14 C py
14 2.727204 1 C s 38 2.381309 2 C px
335 -2.052343 13 C px 42 1.820506 2 C px
Vector 348 Occ=0.000000D+00 E= 3.703855D+00
MO Center= 1.0D-01, -2.0D-01, -1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 10.491551 7 C s 226 -7.101374 9 C s
64 -3.874458 3 C s 65 -3.168338 3 C px
37 3.036217 2 C s 437 -2.820069 19 H s
361 -2.796934 14 C s 38 2.562372 2 C px
227 1.957621 9 C px 175 1.910300 7 C pz
Vector 349 Occ=0.000000D+00 E= 3.714045D+00
MO Center= -6.9D-03, 5.4D-02, -1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.000361 3 C s 37 -5.588476 2 C s
14 3.933950 1 C s 66 -2.979692 3 C py
361 2.952584 14 C s 437 2.542714 19 H s
39 -2.515191 2 C py 334 -2.296067 13 C s
257 2.241622 10 N s 41 -1.998626 2 C s
Vector 350 Occ=0.000000D+00 E= 3.725091D+00
MO Center= -1.9D-01, -1.4D-02, -6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.900547 3 C s 37 -2.794229 2 C s
334 -2.778101 13 C s 228 -2.422817 9 C py
38 -2.052800 2 C px 10 -1.944002 1 C s
173 1.748187 7 C px 336 -1.404877 13 C py
227 -1.222312 9 C px 367 1.171239 14 C py
Vector 351 Occ=0.000000D+00 E= 3.731016D+00
MO Center= -9.2D-01, -2.8D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.406938 2 C s 38 3.238600 2 C px
361 -3.044517 14 C s 363 -2.621436 14 C py
226 -1.971520 9 C s 39 -1.594275 2 C py
336 1.452165 13 C py 228 1.413464 9 C py
66 1.330772 3 C py 42 -1.202185 2 C px
Vector 352 Occ=0.000000D+00 E= 3.781578D+00
MO Center= -1.4D+00, -6.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.902515 13 C s 226 -3.332167 9 C s
361 -3.117325 14 C s 336 2.461904 13 C py
10 -2.439644 1 C s 64 2.410576 3 C s
12 -2.218732 1 C py 228 2.049734 9 C py
66 -2.008384 3 C py 39 -1.984508 2 C py
Vector 353 Occ=0.000000D+00 E= 3.795295D+00
MO Center= -9.6D-01, -3.9D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 2.894311 2 C px 226 -2.831309 9 C s
10 2.536348 1 C s 335 2.262993 13 C px
363 -2.129201 14 C py 427 -1.983115 18 H s
92 1.798647 4 N px 8 -1.778202 1 C py
81 1.740580 3 C d 2 336 1.725739 13 C py
Vector 354 Occ=0.000000D+00 E= 3.811519D+00
MO Center= -1.4D+00, -7.2D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.037209 1 C s 37 -6.000556 2 C s
361 5.803208 14 C s 363 4.312361 14 C py
38 -3.670858 2 C px 334 -3.629744 13 C s
42 3.578969 2 C px 41 -3.287543 2 C s
226 3.205881 9 C s 230 -2.857779 9 C s
Vector 355 Occ=0.000000D+00 E= 3.816802D+00
MO Center= -1.7D-01, -4.4D-01, -7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.699722 2 C s 64 -3.754561 3 C s
239 -1.947672 9 C d -2 39 1.894326 2 C py
42 -1.697432 2 C px 66 1.702525 3 C py
255 1.668933 10 N py 172 -1.615213 7 C s
14 -1.466808 1 C s 174 1.387130 7 C py
Vector 356 Occ=0.000000D+00 E= 3.854022D+00
MO Center= -5.1D-01, -7.5D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.969158 3 C s 362 1.685463 14 C px
39 -1.574919 2 C py 335 1.450889 13 C px
228 1.107442 9 C py 51 -1.096440 2 C d -1
37 -1.066917 2 C s 188 1.017084 7 C d 1
255 -0.996322 10 N py 240 0.899057 9 C d -1
Vector 357 Occ=0.000000D+00 E= 3.886350D+00
MO Center= -6.2D-02, -5.3D-01, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.240522 2 C s 361 -3.766302 14 C s
334 3.324639 13 C s 226 -3.073242 9 C s
66 2.924492 3 C py 14 2.900391 1 C s
363 -2.506547 14 C py 336 2.094299 13 C py
38 2.081618 2 C px 95 -1.966829 4 N s
Vector 358 Occ=0.000000D+00 E= 3.893094D+00
MO Center= -1.1D+00, 7.4D-02, -3.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.510400 3 C s 10 -2.307427 1 C s
14 -1.937228 1 C s 257 1.590587 10 N s
226 -1.575202 9 C s 91 -1.279233 4 N s
95 -1.252377 4 N s 122 1.203111 5 O s
173 1.177146 7 C px 38 -1.149729 2 C px
Vector 359 Occ=0.000000D+00 E= 3.904751D+00
MO Center= -7.0D-01, -6.5D-01, -4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.885222 2 C py 64 -3.199501 3 C s
66 3.119882 3 C py 362 -2.375270 14 C px
14 2.056863 1 C s 363 1.845024 14 C py
228 -1.724425 9 C py 10 1.707920 1 C s
71 1.466780 3 C pz 361 1.445431 14 C s
Vector 360 Occ=0.000000D+00 E= 3.925550D+00
MO Center= 2.2D-01, 4.5D-01, -7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 4.725622 14 C s 172 -4.650471 7 C s
64 4.561793 3 C s 37 -3.544124 2 C s
334 -3.419229 13 C s 363 2.613988 14 C py
226 2.349072 9 C s 177 2.289084 7 C px
65 2.198988 3 C px 91 -2.188510 4 N s
Vector 361 Occ=0.000000D+00 E= 3.933108D+00
MO Center= -1.3D+00, -1.0D+00, -4.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.805660 1 C s 172 -1.730559 7 C s
38 1.532111 2 C px 12 1.264576 1 C py
10 1.201426 1 C s 427 1.087960 18 H s
334 1.028030 13 C s 361 -1.018592 14 C s
37 0.980841 2 C s 8 0.964255 1 C py
Vector 362 Occ=0.000000D+00 E= 3.936257D+00
MO Center= 5.0D-01, 2.5D-01, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.770359 13 C s 226 -2.962853 9 C s
65 2.370990 3 C px 14 -2.152903 1 C s
172 -1.584282 7 C s 179 -1.370778 7 C pz
37 1.278336 2 C s 347 -1.234863 13 C d -2
38 -1.184650 2 C px 39 1.105486 2 C py
Vector 363 Occ=0.000000D+00 E= 3.955290D+00
MO Center= -8.9D-01, -9.9D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.294059 1 C s 172 -4.506602 7 C s
361 4.520993 14 C s 39 4.327167 2 C py
37 -4.158727 2 C s 65 3.677478 3 C px
42 3.183968 2 C px 41 -3.075411 2 C s
226 2.931930 9 C s 230 -2.804100 9 C s
Vector 364 Occ=0.000000D+00 E= 3.966345D+00
MO Center= 5.3D-02, -3.6D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.411743 3 C s 172 -2.705850 7 C s
257 2.613669 10 N s 228 2.337320 9 C py
226 -1.874331 9 C s 334 1.650519 13 C s
231 -1.615351 9 C px 38 -1.446447 2 C px
457 1.414860 21 H s 284 -1.327221 11 O s
Vector 365 Occ=0.000000D+00 E= 3.991217D+00
MO Center= -1.6D+00, -4.5D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.489957 3 C s 14 2.167115 1 C s
95 -2.098582 4 N s 54 2.001518 2 C d 2
65 -1.949241 3 C px 334 1.950372 13 C s
177 1.792032 7 C px 37 -1.701297 2 C s
70 1.551205 3 C py 226 -1.338064 9 C s
Vector 366 Occ=0.000000D+00 E= 4.005161D+00
MO Center= 6.2D-01, -2.1D+00, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.593879 1 C s 42 2.741516 2 C px
172 2.051324 7 C s 230 -1.705606 9 C s
64 -1.638822 3 C s 41 -1.596183 2 C s
43 1.367916 2 C py 176 -1.081846 7 C s
233 1.082729 9 C pz 68 1.037419 3 C s
Vector 367 Occ=0.000000D+00 E= 4.015052D+00
MO Center= -9.9D-01, -1.0D+00, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.530135 2 C s 64 -6.541360 3 C s
334 3.890154 13 C s 361 -3.266157 14 C s
38 3.014290 2 C px 39 2.943274 2 C py
66 2.847557 3 C py 228 2.818252 9 C py
362 -1.751230 14 C px 363 -1.707622 14 C py
Vector 368 Occ=0.000000D+00 E= 4.040839D+00
MO Center= -1.8D+00, -5.2D-01, -4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.659562 2 C s 334 2.248301 13 C s
95 -1.508435 4 N s 257 -1.391904 10 N s
64 -1.377724 3 C s 97 1.341518 4 N py
43 1.283068 2 C py 361 -1.281858 14 C s
122 1.270823 5 O s 367 -1.198134 14 C py
Vector 369 Occ=0.000000D+00 E= 4.047853D+00
MO Center= -3.4D-01, -1.5D+00, -2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.226049 2 C py 334 4.129715 13 C s
362 -3.752840 14 C px 64 -2.712256 3 C s
66 2.589434 3 C py 363 1.946748 14 C py
42 1.912882 2 C px 367 1.820444 14 C py
70 1.795492 3 C py 14 1.720600 1 C s
Vector 370 Occ=0.000000D+00 E= 4.073095D+00
MO Center= -2.2D-01, 3.3D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.246795 9 C s 14 5.062305 1 C s
334 -4.727061 13 C s 172 -3.020450 7 C s
64 2.637223 3 C s 66 -2.383644 3 C py
41 -2.336004 2 C s 91 2.176220 4 N s
253 -2.159467 10 N s 42 2.060633 2 C px
Vector 371 Occ=0.000000D+00 E= 4.111032D+00
MO Center= 3.1D-02, -4.0D-02, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.322751 2 C s 361 -6.792770 14 C s
334 5.831582 13 C s 226 -5.190175 9 C s
336 3.443090 13 C py 38 3.207759 2 C px
64 -3.015608 3 C s 363 -2.758921 14 C py
172 2.661682 7 C s 227 2.606284 9 C px
Vector 372 Occ=0.000000D+00 E= 4.133971D+00
MO Center= -4.3D-01, -1.5D-01, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.082832 2 C s 64 -3.829761 3 C s
361 -3.646088 14 C s 38 3.486079 2 C px
334 3.350210 13 C s 66 3.138162 3 C py
10 3.079101 1 C s 172 2.415923 7 C s
363 -2.007122 14 C py 39 1.870516 2 C py
Vector 373 Occ=0.000000D+00 E= 4.146089D+00
MO Center= -1.3D+00, -5.6D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.537375 10 N s 174 -1.911108 7 C py
457 1.608938 21 H s 91 1.356012 4 N s
253 -1.344380 10 N s 362 -1.151292 14 C px
335 -1.134397 13 C px 227 1.082424 9 C px
92 0.996722 4 N px 437 0.898914 19 H s
Vector 374 Occ=0.000000D+00 E= 4.153466D+00
MO Center= -2.0D+00, -6.5D-01, -5.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 3.077936 7 C s 39 -1.995950 2 C py
37 1.738254 2 C s 65 -1.734992 3 C px
66 -1.599392 3 C py 257 1.591927 10 N s
361 -1.552130 14 C s 10 -1.508049 1 C s
226 -1.317349 9 C s 11 -1.274767 1 C px
Vector 375 Occ=0.000000D+00 E= 4.172787D+00
MO Center= -5.3D-01, -2.5D-02, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 2.939789 14 C s 64 -2.335766 3 C s
95 -2.200863 4 N s 39 2.142910 2 C py
65 1.662946 3 C px 347 1.586242 13 C d -2
91 1.358485 4 N s 388 -1.256617 15 O s
243 1.233779 9 C d 2 457 1.158851 21 H s
Vector 376 Occ=0.000000D+00 E= 4.195247D+00
MO Center= -2.0D+00, -1.0D+00, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.905761 2 C s 334 2.624503 13 C s
361 -2.608588 14 C s 172 2.541647 7 C s
64 -2.431120 3 C s 10 -2.260505 1 C s
12 -2.179851 1 C py 226 -1.556188 9 C s
14 -1.216456 1 C s 95 0.987722 4 N s
Vector 377 Occ=0.000000D+00 E= 4.230068D+00
MO Center= -1.6D+00, -4.9D-01, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 6.491904 14 C s 334 -5.917174 13 C s
39 5.828944 2 C py 65 4.725405 3 C px
172 -4.600008 7 C s 226 3.941023 9 C s
66 2.907548 3 C py 173 2.900329 7 C px
14 2.792133 1 C s 363 2.732214 14 C py
Vector 378 Occ=0.000000D+00 E= 4.252093D+00
MO Center= 2.6D-01, -4.0D-01, -1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 4.955564 14 C s 335 3.980225 13 C px
362 3.063716 14 C px 37 -2.988700 2 C s
228 2.523958 9 C py 38 -2.502796 2 C px
66 -2.332645 3 C py 172 -2.120990 7 C s
448 1.682487 20 H s 64 1.659370 3 C s
Vector 379 Occ=0.000000D+00 E= 4.263040D+00
MO Center= 8.4D-03, -3.8D-03, -6.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.449179 2 C s 64 -3.871411 3 C s
226 -3.566498 9 C s 334 3.133594 13 C s
361 -2.805204 14 C s 14 2.479932 1 C s
172 2.402044 7 C s 66 2.140346 3 C py
174 -1.895822 7 C py 38 1.660714 2 C px
Vector 380 Occ=0.000000D+00 E= 4.289818D+00
MO Center= 4.1D-02, -1.6D-01, -6.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -3.240547 2 C px 37 3.046196 2 C s
14 -2.625803 1 C s 361 2.505041 14 C s
362 2.395941 14 C px 334 -2.367414 13 C s
64 -2.280234 3 C s 203 2.130576 8 O s
172 -2.119170 7 C s 448 -2.065631 20 H s
Vector 381 Occ=0.000000D+00 E= 4.320427D+00
MO Center= 5.1D-01, 9.0D-01, 6.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 6.527864 9 C s 174 5.169246 7 C py
14 -4.641169 1 C s 173 -4.442588 7 C px
228 3.981903 9 C py 42 -2.780597 2 C px
65 -2.612096 3 C px 172 -2.502595 7 C s
41 2.353413 2 C s 227 -2.050674 9 C px
Vector 382 Occ=0.000000D+00 E= 4.328303D+00
MO Center= -6.8D-01, -8.9D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.126368 9 C s 334 -4.034575 13 C s
361 3.941570 14 C s 37 -3.856336 2 C s
174 3.818568 7 C py 66 -2.848914 3 C py
64 2.702338 3 C s 175 -2.483111 7 C pz
38 -2.414861 2 C px 227 -2.347200 9 C px
Vector 383 Occ=0.000000D+00 E= 4.353809D+00
MO Center= -1.7D+00, -8.2D-01, -2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.663744 1 C s 64 -6.454702 3 C s
10 4.347345 1 C s 39 4.030555 2 C py
41 -3.831952 2 C s 230 -3.293033 9 C s
361 -2.748319 14 C s 42 2.623392 2 C px
362 -2.614454 14 C px 69 2.425471 3 C px
Vector 384 Occ=0.000000D+00 E= 4.420296D+00
MO Center= -7.8D-01, -9.4D-01, -9.9D-04, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 4.207857 13 C s 37 4.016428 2 C s
226 -3.764890 9 C s 228 3.297596 9 C py
361 -3.244308 14 C s 54 -3.016480 2 C d 2
374 2.773154 14 C d -2 39 -2.748051 2 C py
378 -2.510957 14 C d 2 10 -2.357607 1 C s
Vector 385 Occ=0.000000D+00 E= 4.485856D+00
MO Center= -8.7D-01, -4.7D-01, -3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.498262 1 C s 334 -3.417872 13 C s
41 -3.279328 2 C s 361 2.726840 14 C s
230 -2.454968 9 C s 69 1.964787 3 C px
335 1.934872 13 C px 362 1.864344 14 C px
457 1.849195 21 H s 42 1.779495 2 C px
Vector 386 Occ=0.000000D+00 E= 4.529832D+00
MO Center= 8.9D-01, -2.2D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.715881 1 C s 228 -3.687748 9 C py
335 -2.922073 13 C px 172 2.869020 7 C s
42 2.824068 2 C px 362 -2.789433 14 C px
230 -2.176508 9 C s 336 -2.162678 13 C py
361 -2.111634 14 C s 41 -1.807256 2 C s
Vector 387 Occ=0.000000D+00 E= 4.540406D+00
MO Center= -1.0D+00, 9.3D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.039975 1 C s 39 -3.217514 2 C py
66 -2.592961 3 C py 41 -2.440947 2 C s
149 2.452261 6 O s 70 2.268495 3 C py
334 2.157821 13 C s 64 2.010294 3 C s
96 -1.980921 4 N px 228 1.989864 9 C py
Vector 388 Occ=0.000000D+00 E= 4.568017D+00
MO Center= 9.5D-01, 7.1D-02, 3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.029139 1 C s 228 -2.908849 9 C py
334 -2.805309 13 C s 259 -2.679088 10 N py
37 -2.428328 2 C s 284 -2.282692 11 O s
311 2.226597 12 O s 336 -2.138237 13 C py
149 1.988752 6 O s 64 1.919334 3 C s
Vector 389 Occ=0.000000D+00 E= 4.744402D+00
MO Center= 4.0D-01, -4.2D-01, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.175522 9 C s 334 -4.289671 13 C s
64 2.972023 3 C s 253 -2.581195 10 N s
172 -2.380999 7 C s 457 2.211699 21 H s
38 -2.077850 2 C px 10 -1.905688 1 C s
363 1.910530 14 C py 347 1.820550 13 C d -2
Vector 390 Occ=0.000000D+00 E= 4.769402D+00
MO Center= 7.2D-01, 4.1D-01, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.957887 9 C s 14 3.582553 1 C s
64 -3.467999 3 C s 253 -2.969145 10 N s
91 2.731486 4 N s 42 2.089643 2 C px
230 -1.652770 9 C s 41 -1.602886 2 C s
38 1.466089 2 C px 10 1.445588 1 C s
Vector 391 Occ=0.000000D+00 E= 4.830085D+00
MO Center= -1.4D+00, 4.2D-01, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.361547 3 C s 172 -3.578866 7 C s
91 -3.264388 4 N s 37 -3.004216 2 C s
14 2.692056 1 C s 361 1.735532 14 C s
34 1.723421 2 C px 62 1.474672 3 C py
7 1.465955 1 C px 173 1.467751 7 C px
Vector 392 Occ=0.000000D+00 E= 4.870992D+00
MO Center= 2.3D+00, -3.2D-01, 7.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.046320 3 C s 262 -0.980199 10 N d -1
267 0.938169 10 N d -1 10 -0.642980 1 C s
38 -0.563730 2 C px 34 -0.557572 2 C px
70 0.558356 3 C py 240 -0.555609 9 C d -1
39 -0.547460 2 C py 95 -0.490339 4 N s
Vector 393 Occ=0.000000D+00 E= 4.888462D+00
MO Center= -6.8D-01, 1.2D+00, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.920885 3 C s 39 -1.453238 2 C py
362 1.388306 14 C px 226 1.302633 9 C s
10 -1.125028 1 C s 95 -1.007999 4 N s
334 -0.962270 13 C s 253 -0.855735 10 N s
335 0.832293 13 C px 91 -0.808985 4 N s
Vector 394 Occ=0.000000D+00 E= 4.901522D+00
MO Center= 1.8D+00, 2.9D-02, 6.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.925658 1 C s 64 -1.797452 3 C s
172 1.396173 7 C s 42 1.363774 2 C px
41 -1.330680 2 C s 230 -1.136340 9 C s
69 1.022288 3 C px 91 0.953771 4 N s
10 0.899141 1 C s 437 -0.903590 19 H s
Vector 395 Occ=0.000000D+00 E= 4.918132D+00
MO Center= -1.5D+00, 1.6D+00, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.010743 3 C s 37 -2.521030 2 C s
172 1.773420 7 C s 39 -1.360834 2 C py
91 -1.094677 4 N s 65 -0.951799 3 C px
228 -0.895804 9 C py 66 -0.880639 3 C py
100 0.787105 4 N d -1 102 0.734476 4 N d 1
Vector 396 Occ=0.000000D+00 E= 4.968948D+00
MO Center= 3.1D-01, -1.3D+00, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.043116 13 C s 64 -2.631627 3 C s
14 -2.001760 1 C s 39 1.982941 2 C py
339 1.822182 13 C px 340 -1.622903 13 C py
172 -1.597583 7 C s 362 -1.512280 14 C px
458 -1.508727 21 H s 459 -1.474042 21 H s
Vector 397 Occ=0.000000D+00 E= 5.031344D+00
MO Center= -1.9D+00, -1.8D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.734609 1 C s 37 -1.370256 2 C s
42 1.291428 2 C px 9 -1.148952 1 C pz
226 -1.129171 9 C s 230 -1.062803 9 C s
358 -0.936096 14 C px 334 0.910452 13 C s
176 -0.905679 7 C s 177 0.899174 7 C px
Vector 398 Occ=0.000000D+00 E= 5.058252D+00
MO Center= 3.4D-01, -4.1D-02, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.018050 9 C s 64 -2.333544 3 C s
224 1.918653 9 C py 173 -1.774780 7 C px
358 1.635946 14 C px 170 1.527130 7 C py
253 -1.528212 10 N s 361 1.510258 14 C s
172 -1.491153 7 C s 174 1.481689 7 C py
Vector 399 Occ=0.000000D+00 E= 5.070087D+00
MO Center= -5.5D-01, 3.7D-01, -7.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.000062 1 C s 42 3.236382 2 C px
230 -2.697580 9 C s 41 -2.683730 2 C s
177 1.849699 7 C px 176 -1.664443 7 C s
37 1.611993 2 C s 70 1.537310 3 C py
457 1.267731 21 H s 61 1.221758 3 C px
Vector 400 Occ=0.000000D+00 E= 5.131474D+00
MO Center= 7.9D-01, -1.2D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
259 3.024999 10 N py 311 -3.033599 12 O s
284 2.863131 11 O s 334 1.681964 13 C s
70 -1.393554 3 C py 95 1.395716 4 N s
226 -1.386099 9 C s 14 1.273464 1 C s
39 1.271975 2 C py 339 1.166283 13 C px
Vector 401 Occ=0.000000D+00 E= 5.138592D+00
MO Center= 1.8D+00, -5.8D-01, 7.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.139623 2 C s 226 -1.120249 9 C s
279 0.973817 11 O pz 149 0.948716 6 O s
38 0.844087 2 C px 275 -0.809056 11 O pz
64 -0.758955 3 C s 257 -0.728558 10 N s
8 0.695053 1 C py 42 0.691884 2 C px
Vector 402 Occ=0.000000D+00 E= 5.142483D+00
MO Center= 1.9D+00, -7.6D-01, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
284 2.665078 11 O s 14 2.111411 1 C s
259 2.037403 10 N py 42 1.867264 2 C px
226 -1.854773 9 C s 258 -1.370183 10 N px
311 -1.371088 12 O s 253 1.328633 10 N s
64 -1.263702 3 C s 41 -1.177950 2 C s
Vector 403 Occ=0.000000D+00 E= 5.154445D+00
MO Center= -3.3D-01, 7.2D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 2.387093 12 O s 122 -2.079200 5 O s
96 -1.900771 4 N px 259 -1.860644 10 N py
172 1.505405 7 C s 37 -1.448126 2 C s
257 -1.347303 10 N s 69 1.321852 3 C px
231 1.314393 9 C px 149 1.227151 6 O s
Vector 404 Occ=0.000000D+00 E= 5.155547D+00
MO Center= 2.2D+00, 4.3D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.896348 1 C s 42 1.310438 2 C px
260 -1.041531 10 N pz 306 1.045601 12 O pz
41 -0.952598 2 C s 284 0.952858 11 O s
302 -0.847404 12 O pz 310 -0.753028 12 O pz
230 -0.747188 9 C s 279 0.730659 11 O pz
Vector 405 Occ=0.000000D+00 E= 5.163724D+00
MO Center= 7.9D-01, 7.1D-01, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.720002 3 C s 259 1.634738 10 N py
284 1.613254 11 O s 334 -1.428057 13 C s
311 -1.335411 12 O s 177 -1.229125 7 C px
37 -1.144254 2 C s 70 -1.096025 3 C py
227 -1.082041 9 C px 38 -1.006676 2 C px
Vector 406 Occ=0.000000D+00 E= 5.183157D+00
MO Center= -3.3D-02, 4.0D-01, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.560994 10 N s 311 -2.233674 12 O s
64 -2.150202 3 C s 38 2.014675 2 C px
37 1.921653 2 C s 122 -1.795744 5 O s
10 1.683032 1 C s 172 1.685666 7 C s
361 -1.673755 14 C s 14 1.615879 1 C s
Vector 407 Occ=0.000000D+00 E= 5.183870D+00
MO Center= -1.2D+00, 1.7D+00, -3.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.977748 1 C s 65 -1.868365 3 C px
42 1.722413 2 C px 10 1.542820 1 C s
95 1.398634 4 N s 177 1.368293 7 C px
259 -1.281497 10 N py 38 1.215595 2 C px
39 -1.216753 2 C py 91 -1.193214 4 N s
Vector 408 Occ=0.000000D+00 E= 5.213607D+00
MO Center= -3.2D-01, 1.3D+00, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.805165 6 O s 96 -2.573914 4 N px
97 -2.302602 4 N py 122 -2.198751 5 O s
257 -2.017153 10 N s 95 -1.985106 4 N s
177 -1.765755 7 C px 14 -1.630166 1 C s
176 1.489036 7 C s 43 -1.476226 2 C py
Vector 409 Occ=0.000000D+00 E= 5.227034D+00
MO Center= -1.3D+00, 1.5D+00, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 3.467845 6 O s 122 -2.797902 5 O s
14 -2.455599 1 C s 96 -2.466683 4 N px
177 -1.795817 7 C px 64 1.577115 3 C s
95 -1.449275 4 N s 311 -1.380824 12 O s
97 -1.220608 4 N py 16 -1.174882 1 C py
Vector 410 Occ=0.000000D+00 E= 5.239015D+00
MO Center= -1.4D+00, 1.1D+00, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.508137 3 C py 95 2.399664 4 N s
122 -2.262700 5 O s 37 1.987358 2 C s
38 1.947860 2 C px 14 -1.854467 1 C s
10 1.812969 1 C s 62 1.488685 3 C py
70 -1.416542 3 C py 97 1.326010 4 N py
Vector 411 Occ=0.000000D+00 E= 5.333725D+00
MO Center= 1.1D+00, 1.1D+00, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 -2.493849 12 O s 177 -2.456342 7 C px
173 2.288703 7 C px 257 2.090503 10 N s
259 2.029510 10 N py 226 -1.536070 9 C s
196 1.202356 8 O px 334 1.200216 13 C s
439 1.129146 19 H s 203 -1.087921 8 O s
Vector 412 Occ=0.000000D+00 E= 5.419390D+00
MO Center= -1.2D+00, -2.4D+00, -1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 4.104881 14 C px 39 -3.335999 2 C py
335 3.081636 13 C px 95 -2.746428 4 N s
334 -2.030899 13 C s 363 -1.970956 14 C py
228 1.876115 9 C py 65 -1.806281 3 C px
336 1.738484 13 C py 14 1.670025 1 C s
Vector 413 Occ=0.000000D+00 E= 5.538233D+00
MO Center= 5.7D-01, 8.3D-01, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 3.015008 10 N s 172 -1.955590 7 C s
227 -1.686790 9 C px 231 -1.537965 9 C px
14 -1.500270 1 C s 254 -1.381889 10 N px
65 1.345415 3 C px 81 1.323014 3 C d 2
173 1.189702 7 C px 104 -1.157893 4 N d -2
Vector 414 Occ=0.000000D+00 E= 5.549600D+00
MO Center= 1.1D+00, 3.4D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.249687 4 N s 14 -2.488553 1 C s
172 -2.190095 7 C s 70 -1.833259 3 C py
42 -1.530524 2 C px 254 -1.521173 10 N px
270 1.304798 10 N d 2 38 -1.285350 2 C px
66 -1.248629 3 C py 108 -1.239806 4 N d 2
Vector 415 Occ=0.000000D+00 E= 5.578278D+00
MO Center= -3.2D-01, 1.1D+00, 8.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 3.474718 4 N s 257 -2.797907 10 N s
66 -2.195387 3 C py 231 2.031462 9 C px
37 -1.960076 2 C s 70 -1.742939 3 C py
227 1.701487 9 C px 104 -1.589216 4 N d -2
93 -1.569321 4 N py 254 1.528350 10 N px
Vector 416 Occ=0.000000D+00 E= 5.610124D+00
MO Center= 6.0D-01, 8.6D-01, 2.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.274845 7 C s 239 1.969286 9 C d -2
108 -1.799971 4 N d 2 64 1.760974 3 C s
38 -1.719844 2 C px 266 1.670313 10 N d -2
10 -1.616220 1 C s 95 1.531665 4 N s
81 -1.519751 3 C d 2 284 -1.469212 11 O s
Vector 417 Occ=0.000000D+00 E= 5.626605D+00
MO Center= 1.2D+00, 9.6D-01, -1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.634405 3 C s 199 -1.817474 8 O s
203 1.749670 8 O s 226 1.532117 9 C s
334 -1.463297 13 C s 179 1.434319 7 C pz
257 1.274281 10 N s 173 1.206895 7 C px
198 -1.164935 8 O pz 95 -1.075814 4 N s
Vector 418 Occ=0.000000D+00 E= 5.698266D+00
MO Center= -1.2D+00, -2.7D+00, -1.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 3.022764 15 O s 392 -1.692057 15 O s
378 1.678988 14 C d 2 38 1.653760 2 C px
37 1.579771 2 C s 385 1.573870 15 O px
366 -1.389263 14 C px 10 1.308730 1 C s
54 1.233224 2 C d 2 457 -1.134997 21 H s
Vector 419 Occ=0.000000D+00 E= 6.071372D+00
MO Center= -1.1D-01, 4.3D-02, 6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 2.660853 4 N s 91 -2.190372 4 N s
226 2.131965 9 C s 253 -2.038833 10 N s
172 -1.518621 7 C s 145 1.421469 6 O s
362 -1.343173 14 C px 334 1.333314 13 C s
257 1.316579 10 N s 118 1.305620 5 O s
Vector 420 Occ=0.000000D+00 E= 6.097227D+00
MO Center= 8.0D-01, 8.0D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.621665 9 C s 173 -2.237164 7 C px
174 2.243888 7 C py 447 -1.706631 20 H s
197 1.588501 8 O py 65 -1.414856 3 C px
66 -1.415846 3 C py 37 -1.394495 2 C s
199 1.241845 8 O s 253 -1.237958 10 N s
Vector 421 Occ=0.000000D+00 E= 6.128413D+00
MO Center= 8.5D-01, -1.3D+00, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 2.844715 10 N s 334 -2.711461 13 C s
64 2.283517 3 C s 226 2.252092 9 C s
253 -2.079548 10 N s 37 -1.871034 2 C s
38 -1.669956 2 C px 361 1.672983 14 C s
280 1.551037 11 O s 307 1.528238 12 O s
Vector 422 Occ=0.000000D+00 E= 6.150412D+00
MO Center= -3.7D-01, 4.2D-01, -2.2D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 3.510269 3 C s 39 -2.961491 2 C py
91 -2.839646 4 N s 95 2.695103 4 N s
362 2.571292 14 C px 334 -2.484863 13 C s
253 2.009671 10 N s 14 -1.907242 1 C s
145 1.860579 6 O s 42 -1.734736 2 C px
Vector 423 Occ=0.000000D+00 E= 6.400037D+00
MO Center= -1.5D+00, 2.0D+00, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.224941 5 O s 145 -2.824880 6 O s
122 -2.491863 5 O s 149 2.123217 6 O s
65 -2.100534 3 C px 172 2.078810 7 C s
92 2.037242 4 N px 88 2.002959 4 N px
39 -1.858928 2 C py 96 -1.867201 4 N px
Vector 424 Occ=0.000000D+00 E= 6.416464D+00
MO Center= 2.7D+00, -9.1D-02, 8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 3.289352 12 O s 280 -3.109619 11 O s
172 -2.963497 7 C s 228 2.742517 9 C py
334 2.645482 13 C s 255 -2.567988 10 N py
251 -2.278114 10 N py 284 2.234079 11 O s
311 -2.230732 12 O s 259 2.099793 10 N py
Vector 425 Occ=0.000000D+00 E= 6.752540D+00
MO Center= 3.2D+00, -1.0D+00, 1.2D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.720959 1 C s 291 -0.685637 11 O d 1
289 0.624518 11 O d -1 42 0.620489 2 C px
230 -0.426438 9 C s 292 -0.365317 11 O d 2
41 -0.354420 2 C s 296 0.333122 11 O d 1
226 0.313861 9 C s 177 0.302763 7 C px
Vector 426 Occ=0.000000D+00 E= 6.778829D+00
MO Center= 3.1D+00, 4.9D-01, 8.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 -0.815611 7 C px 95 0.771190 4 N s
228 0.738739 9 C py 317 -0.681711 12 O d 0
318 0.587521 12 O d 1 64 -0.541396 3 C s
65 -0.515266 3 C px 334 0.482386 13 C s
361 -0.483166 14 C s 438 0.466992 19 H s
Vector 427 Occ=0.000000D+00 E= 6.800188D+00
MO Center= -2.2D+00, 2.1D+00, -2.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 0.901440 4 N s 127 0.879244 5 O d -1
172 -0.800400 7 C s 156 -0.629100 6 O d 1
37 0.504369 2 C s 65 0.476748 3 C px
38 0.450426 2 C px 132 -0.444136 5 O d -1
361 -0.430538 14 C s 10 0.399776 1 C s
Vector 428 Occ=0.000000D+00 E= 6.818793D+00
MO Center= -1.3D+00, 2.3D+00, -4.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.699927 6 O d 1 65 0.648130 3 C px
127 0.610172 5 O d -1 154 0.475132 6 O d -1
177 0.475223 7 C px 14 -0.468686 1 C s
231 -0.462307 9 C px 92 -0.441932 4 N px
37 0.417627 2 C s 118 -0.410352 5 O s
Vector 429 Occ=0.000000D+00 E= 6.838413D+00
MO Center= 2.9D+00, -2.1D-01, 8.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.253574 10 N s 334 1.127142 13 C s
173 -0.929374 7 C px 14 -0.889070 1 C s
172 -0.801169 7 C s 177 -0.715554 7 C px
42 -0.704008 2 C px 64 -0.683207 3 C s
227 -0.680753 9 C px 254 -0.568847 10 N px
Vector 430 Occ=0.000000D+00 E= 6.874054D+00
MO Center= 2.9D+00, -2.3D-01, 8.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 3.055363 13 C s 255 -1.719644 10 N py
280 -1.484933 11 O s 361 -1.490838 14 C s
362 -1.468385 14 C px 307 1.444271 12 O s
66 1.197771 3 C py 37 1.137757 2 C s
65 1.131395 3 C px 226 -1.082261 9 C s
Vector 431 Occ=0.000000D+00 E= 6.903204D+00
MO Center= -8.9D-01, 2.2D+00, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
174 2.072056 7 C py 10 2.027610 1 C s
173 -2.034756 7 C px 14 1.919956 1 C s
65 -1.668997 3 C px 64 -1.659794 3 C s
226 1.515197 9 C s 228 1.491931 9 C py
38 1.480789 2 C px 95 -1.037920 4 N s
Vector 432 Occ=0.000000D+00 E= 6.926239D+00
MO Center= 1.6D+00, -4.7D-02, 6.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.063082 2 C s 64 -1.227071 3 C s
228 1.046515 9 C py 361 -0.960798 14 C s
173 -0.915856 7 C px 10 -0.900616 1 C s
363 -0.794447 14 C py 174 0.760704 7 C py
14 -0.675523 1 C s 334 0.604717 13 C s
Vector 433 Occ=0.000000D+00 E= 6.929913D+00
MO Center= -5.7D-01, 1.6D+00, 3.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.852303 2 C s 10 -2.053282 1 C s
14 -1.262643 1 C s 122 1.197222 5 O s
149 -1.003509 6 O s 64 -0.957269 3 C s
12 -0.855041 1 C py 145 0.819964 6 O s
96 0.740523 4 N px 174 0.732534 7 C py
Vector 434 Occ=0.000000D+00 E= 6.936861D+00
MO Center= -9.9D-01, -2.3D+00, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.976409 13 C s 361 -1.836591 14 C s
14 1.403993 1 C s 38 1.336583 2 C px
37 1.299645 2 C s 363 -1.202456 14 C py
10 1.085463 1 C s 226 -0.989020 9 C s
398 0.908428 15 O d 0 64 -0.865018 3 C s
Vector 435 Occ=0.000000D+00 E= 6.947715D+00
MO Center= -2.1D+00, 2.1D+00, -3.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.323047 1 C s 10 2.224431 1 C s
38 1.098666 2 C px 64 -1.068915 3 C s
41 -1.030885 2 C s 37 -1.001101 2 C s
42 0.938296 2 C px 122 -0.940445 5 O s
230 -0.900757 9 C s 39 0.880681 2 C py
Vector 436 Occ=0.000000D+00 E= 6.963541D+00
MO Center= 2.8D+00, -9.4D-02, 9.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.733745 2 C s 316 -0.684451 12 O d -1
228 0.639384 9 C py 289 0.634028 11 O d -1
334 0.595076 13 C s 361 -0.511047 14 C s
64 -0.508454 3 C s 173 -0.505005 7 C px
256 0.501563 10 N pz 229 -0.484790 9 C pz
Vector 437 Occ=0.000000D+00 E= 6.974499D+00
MO Center= -4.8D-01, 1.7D+00, -6.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.243117 2 C s 64 1.232016 3 C s
14 1.208658 1 C s 228 1.137836 9 C py
66 -0.861559 3 C py 39 -0.840125 2 C py
172 -0.795034 7 C s 334 0.780213 13 C s
69 0.727602 3 C px 174 0.642282 7 C py
Vector 438 Occ=0.000000D+00 E= 6.994946D+00
MO Center= -9.3D-02, 1.5D+00, -7.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 2.936534 7 C s 228 -2.357839 9 C py
334 -2.259371 13 C s 37 -2.083254 2 C s
65 -1.898821 3 C px 66 -1.310265 3 C py
39 -1.284865 2 C py 14 -0.998172 1 C s
92 0.999387 4 N px 175 0.999294 7 C pz
Vector 439 Occ=0.000000D+00 E= 7.050252D+00
MO Center= 1.4D+00, 7.0D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.036912 2 C s 255 0.900612 10 N py
66 0.868815 3 C py 92 -0.814777 4 N px
39 0.684747 2 C py 64 -0.660118 3 C s
65 0.569986 3 C px 14 0.542762 1 C s
319 0.523502 12 O d 2 280 0.511661 11 O s
Vector 440 Occ=0.000000D+00 E= 7.058296D+00
MO Center= -6.9D-01, -2.4D+00, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.942164 2 C s 362 1.722832 14 C px
334 -1.253572 13 C s 363 -1.098374 14 C py
335 1.017351 13 C px 39 -0.871223 2 C py
399 -0.804022 15 O d 1 228 0.778202 9 C py
388 0.746556 15 O s 172 -0.726922 7 C s
Vector 441 Occ=0.000000D+00 E= 7.071972D+00
MO Center= -2.7D-01, 1.0D+00, -9.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.516001 2 C s 363 -1.202409 14 C py
361 -1.178770 14 C s 336 0.923659 13 C py
38 0.771872 2 C px 226 -0.737006 9 C s
92 0.720262 4 N px 39 -0.619056 2 C py
334 0.613120 13 C s 64 -0.558995 3 C s
Vector 442 Occ=0.000000D+00 E= 7.104054D+00
MO Center= 1.6D+00, 4.3D-01, -5.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
173 2.073135 7 C px 64 1.896670 3 C s
228 -1.615064 9 C py 334 -1.519357 13 C s
37 -1.386805 2 C s 226 1.222121 9 C s
65 1.112186 3 C px 95 -1.007410 4 N s
149 0.939537 6 O s 361 0.887044 14 C s
Vector 443 Occ=0.000000D+00 E= 7.140095D+00
MO Center= -4.9D-01, 3.2D-01, -6.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.516497 13 C s 64 -1.358424 3 C s
203 1.266132 8 O s 199 1.237633 8 O s
93 -1.210444 4 N py 149 1.106938 6 O s
39 1.072723 2 C py 226 -1.017334 9 C s
362 -0.919439 14 C px 65 0.834038 3 C px
Vector 444 Occ=0.000000D+00 E= 7.148557D+00
MO Center= -1.2D+00, -1.6D+00, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.293452 3 C s 95 -1.984034 4 N s
388 1.531349 15 O s 361 -1.261246 14 C s
378 1.212834 14 C d 2 91 -1.000498 4 N s
389 0.989453 15 O px 93 0.919166 4 N py
54 0.838875 2 C d 2 122 0.834545 5 O s
Vector 445 Occ=0.000000D+00 E= 7.174022D+00
MO Center= 2.1D+00, 3.6D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 3.151424 9 C s 257 -2.372300 10 N s
254 1.818641 10 N px 253 -1.806614 10 N s
173 -1.709362 7 C px 227 1.543366 9 C px
65 -1.124835 3 C px 14 -0.962688 1 C s
91 -0.914990 4 N s 311 0.857248 12 O s
Vector 446 Occ=0.000000D+00 E= 7.196842D+00
MO Center= 5.8D-01, 1.3D+00, -7.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.899150 3 C s 95 -1.937075 4 N s
199 1.906290 8 O s 172 -1.786973 7 C s
203 1.622259 8 O s 226 -1.428867 9 C s
91 -1.350770 4 N s 175 1.186681 7 C pz
69 -0.995154 3 C px 254 -0.873323 10 N px
Vector 447 Occ=0.000000D+00 E= 7.220182D+00
MO Center= 2.2D-01, 9.0D-01, -7.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 -2.560082 4 N s 64 2.441077 3 C s
91 -2.304643 4 N s 149 1.865931 6 O s
257 1.801001 10 N s 226 -1.629999 9 C s
388 -1.432995 15 O s 173 1.425180 7 C px
66 1.320837 3 C py 311 -1.299927 12 O s
Vector 448 Occ=0.000000D+00 E= 7.254915D+00
MO Center= -2.0D-01, -2.0D+00, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 -2.645559 14 C s 253 2.580095 10 N s
388 2.571682 15 O s 37 1.622699 2 C s
226 -1.528095 9 C s 392 1.520923 15 O s
95 -1.469360 4 N s 64 1.292717 3 C s
374 -1.282556 14 C d -2 390 1.174390 15 O py
Vector 449 Occ=0.000000D+00 E= 7.257470D+00
MO Center= 2.4D+00, -6.1D-01, 7.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
253 5.223055 10 N s 280 -2.080584 11 O s
226 -1.994631 9 C s 284 -1.860996 11 O s
307 -1.677887 12 O s 335 1.468548 13 C px
361 1.447036 14 C s 282 -1.299797 11 O py
257 1.184261 10 N s 309 1.176598 12 O py
Vector 450 Occ=0.000000D+00 E= 7.280687D+00
MO Center= -1.9D+00, 1.6D+00, -4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.102809 4 N s 122 -3.039056 5 O s
118 -2.552474 5 O s 92 -2.048768 4 N px
119 -1.975927 5 O px 96 -1.814284 4 N px
284 1.749144 11 O s 311 -1.566783 12 O s
65 1.549751 3 C px 259 1.445895 10 N py
Vector 451 Occ=0.000000D+00 E= 7.283608D+00
MO Center= 1.5D+00, 6.4D-01, 4.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
311 3.543399 12 O s 284 -3.458421 11 O s
255 -3.218856 10 N py 228 3.049153 9 C py
259 -2.981382 10 N py 91 2.869114 4 N s
334 2.358215 13 C s 307 1.941625 12 O s
149 -1.589763 6 O s 280 -1.577623 11 O s
Vector 452 Occ=0.000000D+00 E= 7.306630D+00
MO Center= -2.6D-01, 2.0D+00, -1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.170056 2 C s 149 3.711432 6 O s
122 -3.068720 5 O s 92 -2.997429 4 N px
172 -2.948343 7 C s 228 2.742739 9 C py
66 2.655438 3 C py 96 -2.586117 4 N px
334 2.589267 13 C s 311 2.551029 12 O s
Vector 453 Occ=0.000000D+00 E= 7.464288D+00
MO Center= -1.2D+00, -3.0D+00, -8.3D-03, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
361 3.284355 14 C s 467 -2.048288 22 H s
390 -1.681611 15 O py 334 -1.394188 13 C s
37 -1.322560 2 C s 367 -1.217202 14 C py
392 -1.208167 15 O s 391 -1.113447 15 O pz
43 0.824794 2 C py 14 0.808503 1 C s
Vector 454 Occ=0.000000D+00 E= 7.506577D+00
MO Center= 1.1D+00, 1.0D+00, -1.5D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
203 2.249124 8 O s 447 2.131267 20 H s
172 -1.967721 7 C s 201 -1.619545 8 O py
202 1.376043 8 O pz 179 1.360922 7 C pz
175 1.131839 7 C pz 69 -1.044685 3 C px
454 -0.974486 20 H py 334 -0.917654 13 C s
Vector 455 Occ=0.000000D+00 E= 2.380426D+01
MO Center= -1.6D-01, -8.1D-01, 9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.948769 1 C s 42 1.555711 2 C px
41 -1.538835 2 C s 230 -1.357597 9 C s
172 1.242734 7 C s 353 -1.113348 14 C s
352 1.019857 14 C s 218 -0.980545 9 C s
326 -0.954440 13 C s 29 -0.947960 2 C s
Vector 456 Occ=0.000000D+00 E= 2.404867D+01
MO Center= -1.2D+00, -2.1D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.269029 1 C s 14 -1.169606 1 C s
1 1.155560 1 C s 29 1.153755 2 C s
164 1.117470 7 C s 28 -1.048455 2 C s
172 1.052025 7 C s 163 -1.014056 7 C s
56 -0.736292 3 C s 42 -0.702615 2 C px
Vector 457 Occ=0.000000D+00 E= 2.405565D+01
MO Center= -4.7D-01, -4.0D-01, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
172 1.524227 7 C s 164 1.261272 7 C s
163 -1.144165 7 C s 353 1.107884 14 C s
352 -1.005782 14 C s 2 0.940900 1 C s
65 -0.869531 3 C px 1 -0.856369 1 C s
218 -0.821637 9 C s 217 0.746102 9 C s
Vector 458 Occ=0.000000D+00 E= 2.413357D+01
MO Center= 3.6D-02, -1.4D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.487142 3 C s 55 -1.345125 3 C s
218 -1.318832 9 C s 217 1.192448 9 C s
64 0.867098 3 C s 326 -0.790735 13 C s
60 -0.779478 3 C s 222 0.736857 9 C s
325 0.715292 13 C s 39 -0.644645 2 C py
Vector 459 Occ=0.000000D+00 E= 2.418260D+01
MO Center= 3.3D-01, -1.2D+00, 2.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
326 1.677282 13 C s 325 -1.517011 13 C s
353 -0.969593 14 C s 14 -0.950305 1 C s
352 0.875839 14 C s 218 -0.824377 9 C s
330 -0.753304 13 C s 217 0.745834 9 C s
41 0.590358 2 C s 37 -0.582896 2 C s
Vector 460 Occ=0.000000D+00 E= 2.427565D+01
MO Center= -1.5D+00, -4.8D-01, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.568373 2 C s 29 1.347419 2 C s
2 1.334144 1 C s 28 -1.212353 2 C s
1 -1.203135 1 C s 14 0.949271 1 C s
363 -0.859034 14 C py 56 -0.839182 3 C s
38 0.827673 2 C px 33 -0.794074 2 C s
Vector 461 Occ=0.000000D+00 E= 2.437751D+01
MO Center= -3.1D-01, -5.6D-01, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
164 1.222964 7 C s 353 -1.214742 14 C s
163 -1.094205 7 C s 352 1.086843 14 C s
2 0.884166 1 C s 357 0.853794 14 C s
1 -0.793934 1 C s 334 -0.770375 13 C s
218 0.762255 9 C s 326 -0.715784 13 C s
Vector 462 Occ=0.000000D+00 E= 3.564541D+01
MO Center= 7.2D-01, 6.5D-01, 3.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 1.701829 10 N s 244 -1.590028 10 N s
83 1.550935 4 N s 82 -1.449516 4 N s
66 -0.677106 3 C py 257 0.633100 10 N s
95 0.627741 4 N s 227 -0.528142 9 C px
249 -0.457705 10 N s 64 -0.420499 3 C s
Vector 463 Occ=0.000000D+00 E= 3.567047D+01
MO Center= 3.4D-01, 8.5D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -1.702676 4 N s 82 1.590129 4 N s
245 1.552998 10 N s 244 -1.449877 10 N s
66 1.001434 3 C py 37 0.882994 2 C s
257 0.839260 10 N s 227 -0.805381 9 C px
95 -0.793155 4 N s 38 0.737201 2 C px
Vector 464 Occ=0.000000D+00 E= 5.006627D+01
MO Center= 2.0D+00, 4.7D-01, 6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
257 1.704735 10 N s 299 1.490565 12 O s
298 -1.427741 12 O s 272 1.358245 11 O s
271 -1.301169 11 O s 95 0.972836 4 N s
137 0.892349 6 O s 136 -0.854999 6 O s
14 -0.823328 1 C s 311 -0.821402 12 O s
Vector 465 Occ=0.000000D+00 E= 5.008525D+01
MO Center= -4.7D-01, 1.6D+00, -3.0D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
95 1.895737 4 N s 137 1.459753 6 O s
136 -1.398015 6 O s 110 1.368424 5 O s
109 -1.310564 5 O s 257 -1.035563 10 N s
272 -0.907471 11 O s 271 0.868932 11 O s
299 -0.765754 12 O s 298 0.733138 12 O s
Vector 466 Occ=0.000000D+00 E= 5.014076D+01
MO Center= -1.1D+00, -2.8D+00, -2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
380 -2.275130 15 O s 379 2.175935 15 O s
363 -0.998202 14 C py 38 0.900763 2 C px
64 -0.879426 3 C s 334 0.830651 13 C s
388 -0.830701 15 O s 37 0.771351 2 C s
226 -0.596288 9 C s 10 0.545906 1 C s
Vector 467 Occ=0.000000D+00 E= 5.016602D+01
MO Center= 9.1D-01, 9.7D-01, -1.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.213000 8 O s 190 2.115932 8 O s
199 -0.924819 8 O s 110 -0.586809 5 O s
109 0.560917 5 O s 172 0.515699 7 C s
175 -0.460800 7 C pz 334 0.455019 13 C s
272 -0.395109 11 O s 195 0.384720 8 O s
Vector 468 Occ=0.000000D+00 E= 5.018582D+01
MO Center= 2.8D+00, -1.1D-01, 9.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
299 1.596083 12 O s 272 -1.584857 11 O s
298 -1.524432 12 O s 271 1.513903 11 O s
228 0.831259 9 C py 255 -0.809590 10 N py
307 0.691443 12 O s 280 -0.685105 11 O s
311 -0.609947 12 O s 284 0.599796 11 O s
Vector 469 Occ=0.000000D+00 E= 5.019430D+01
MO Center= -1.6D+00, 2.0D+00, -2.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 -1.636426 5 O s 109 1.563142 5 O s
137 1.513784 6 O s 136 -1.445972 6 O s
172 -0.691226 7 C s 92 -0.669317 4 N px
118 -0.649119 5 O s 145 0.636992 6 O s
122 0.618725 5 O s 65 0.569448 3 C px
center of mass
--------------
x = 0.06798730 y = 0.04390497 z = 0.02340870
moments of inertia (a.u.)
------------------
2362.071771403625 282.095303034793 -579.586171209648
282.095303034793 3395.395869973516 313.770701449095
-579.586171209648 313.770701449095 5047.083357929677
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -1.000000 -56.000000 -56.000000 111.000000
1 1 0 0 -1.679778 -0.839889 -0.839889 0.000000
1 0 1 0 -2.637965 -1.318983 -1.318983 0.000000
1 0 0 1 -0.799427 -0.399714 -0.399714 -0.000000
2 2 0 0 -100.330000 -842.997311 -842.997311 1585.664623
2 1 1 0 8.290092 64.501531 64.501531 -120.712970
2 1 0 1 -4.858285 -151.968180 -151.968180 299.078074
2 0 2 0 -76.973021 -566.321428 -566.321428 1055.669834
2 0 1 1 6.080242 82.058342 82.058342 -158.036441
2 0 0 2 -68.735750 -128.749253 -128.749253 188.762756
Task times cpu: 557.6s wall: 578.3s
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-m06-2x-166532.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 56 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.190617892741932
Task times cpu: 0.5s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-166532.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 57 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345898 28.345898 28.345898
max element 0.215304440348006
Task times cpu: 0.5s wall: 1.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 168616 57080824
maximum total K-bytes 169 57081
maximum total M-bytes 1 58
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 558.7s wall: 586.8s
# MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME